Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_6311Gdp_opt_carbontetrachloride.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_6311Gdp_opt_carbontetrachloride.log Initial command: /opt/g16/l1.exe "/tmp/Gau-110300.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= 110302. 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=carbontetrach loride) ---------------------------------------------------------------------- 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=11,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=11/2; 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=11,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=11/2; 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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 = 0.01250 SCF Done: E(RB3LYP) = -1795.81498944 A.U. after 16 cycles NFock= 16 Conv=0.35D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90231 -24.71730 -24.70961 -19.13603 -14.42488 Alpha occ. eigenvalues -- -14.36348 -14.33182 -14.32638 -14.32290 -10.28954 Alpha occ. eigenvalues -- -10.28509 -10.27671 -10.25975 -10.25954 -10.24355 Alpha occ. eigenvalues -- -10.24070 -10.23435 -10.22906 -10.22317 -10.22208 Alpha occ. eigenvalues -- -10.21681 -10.21628 -10.21231 -10.20784 -10.20721 Alpha occ. eigenvalues -- -10.20625 -10.20506 -10.20160 -10.20007 -10.19598 Alpha occ. eigenvalues -- -10.17209 -7.98855 -5.95114 -5.94754 -5.94491 Alpha occ. eigenvalues -- -1.25410 -1.24947 -1.10725 -1.05183 -0.99034 Alpha occ. eigenvalues -- -0.93074 -0.92499 -0.89733 -0.89088 -0.86941 Alpha occ. eigenvalues -- -0.83889 -0.82114 -0.81230 -0.78845 -0.78257 Alpha occ. eigenvalues -- -0.77750 -0.76134 -0.74256 -0.68838 -0.67119 Alpha occ. eigenvalues -- -0.65723 -0.65376 -0.65317 -0.64144 -0.62381 Alpha occ. eigenvalues -- -0.61787 -0.60394 -0.58627 -0.57344 -0.56324 Alpha occ. eigenvalues -- -0.55760 -0.55159 -0.53985 -0.53149 -0.51706 Alpha occ. eigenvalues -- -0.51365 -0.50370 -0.49496 -0.49070 -0.48770 Alpha occ. eigenvalues -- -0.48049 -0.47384 -0.46907 -0.46412 -0.45753 Alpha occ. eigenvalues -- -0.45505 -0.45173 -0.44849 -0.44518 -0.44047 Alpha occ. eigenvalues -- -0.42921 -0.41832 -0.41508 -0.41082 -0.40448 Alpha occ. eigenvalues -- -0.39602 -0.38897 -0.38655 -0.38315 -0.38040 Alpha occ. eigenvalues -- -0.37783 -0.37656 -0.37304 -0.36555 -0.36325 Alpha occ. eigenvalues -- -0.34749 -0.34276 -0.31964 -0.31105 -0.30842 Alpha occ. eigenvalues -- -0.30613 -0.29800 -0.29195 -0.28875 -0.28398 Alpha occ. eigenvalues -- -0.28256 -0.27014 -0.24367 Alpha virt. eigenvalues -- -0.08051 -0.05062 -0.04160 -0.03498 -0.02935 Alpha virt. eigenvalues -- -0.02722 -0.01753 -0.01372 -0.00298 -0.00082 Alpha virt. eigenvalues -- 0.00399 0.00573 0.00961 0.01286 0.01530 Alpha virt. eigenvalues -- 0.01796 0.01896 0.02172 0.02227 0.02325 Alpha virt. eigenvalues -- 0.02853 0.03099 0.03801 0.04255 0.04265 Alpha virt. eigenvalues -- 0.04649 0.04806 0.04940 0.05113 0.05876 Alpha virt. eigenvalues -- 0.06186 0.06448 0.06518 0.07161 0.07269 Alpha virt. eigenvalues -- 0.07648 0.07815 0.07910 0.08440 0.08681 Alpha virt. eigenvalues -- 0.08833 0.08997 0.09244 0.09625 0.10072 Alpha virt. eigenvalues -- 0.10189 0.10303 0.10527 0.10838 0.11007 Alpha virt. eigenvalues -- 0.11094 0.11480 0.11597 0.11746 0.11916 Alpha virt. eigenvalues -- 0.12149 0.12264 0.12339 0.12519 0.12720 Alpha virt. eigenvalues -- 0.12775 0.12992 0.13126 0.13250 0.13582 Alpha virt. eigenvalues -- 0.13716 0.13881 0.14092 0.14236 0.14378 Alpha virt. eigenvalues -- 0.14658 0.14872 0.15087 0.15371 0.15667 Alpha virt. eigenvalues -- 0.15821 0.15985 0.16103 0.16393 0.16478 Alpha virt. eigenvalues -- 0.16604 0.16986 0.17205 0.17380 0.17464 Alpha virt. eigenvalues -- 0.17636 0.17967 0.18169 0.18338 0.18798 Alpha virt. eigenvalues -- 0.19034 0.19189 0.19324 0.19521 0.19599 Alpha virt. eigenvalues -- 0.20208 0.20288 0.20621 0.20794 0.21145 Alpha virt. eigenvalues -- 0.21381 0.21446 0.22049 0.22323 0.22414 Alpha virt. eigenvalues -- 0.22648 0.22682 0.23000 0.23184 0.23645 Alpha virt. eigenvalues -- 0.23813 0.23943 0.24127 0.24315 0.24502 Alpha virt. eigenvalues -- 0.24672 0.25263 0.25413 0.25603 0.25666 Alpha virt. eigenvalues -- 0.25914 0.26048 0.26244 0.26485 0.26566 Alpha virt. eigenvalues -- 0.26921 0.27126 0.27502 0.27582 0.27877 Alpha virt. eigenvalues -- 0.27932 0.28052 0.28332 0.28619 0.29018 Alpha virt. eigenvalues -- 0.29077 0.29435 0.29465 0.29709 0.30311 Alpha virt. eigenvalues -- 0.30436 0.30708 0.30862 0.31046 0.31074 Alpha virt. eigenvalues -- 0.31624 0.31925 0.32354 0.32496 0.32922 Alpha virt. eigenvalues -- 0.33007 0.33321 0.33518 0.34100 0.34306 Alpha virt. eigenvalues -- 0.34535 0.34707 0.35032 0.35607 0.35696 Alpha virt. eigenvalues -- 0.36083 0.36370 0.36516 0.36742 0.37467 Alpha virt. eigenvalues -- 0.37917 0.37963 0.38414 0.38811 0.39118 Alpha virt. eigenvalues -- 0.39761 0.40008 0.40306 0.40760 0.40975 Alpha virt. eigenvalues -- 0.41374 0.41484 0.41674 0.42360 0.42978 Alpha virt. eigenvalues -- 0.43301 0.43751 0.43868 0.44080 0.44788 Alpha virt. eigenvalues -- 0.44849 0.45530 0.46483 0.46567 0.47038 Alpha virt. eigenvalues -- 0.47382 0.47820 0.48037 0.49137 0.49728 Alpha virt. eigenvalues -- 0.50353 0.50754 0.51204 0.52623 0.53704 Alpha virt. eigenvalues -- 0.54104 0.54148 0.55051 0.55578 0.55700 Alpha virt. eigenvalues -- 0.56424 0.56888 0.57324 0.57881 0.58167 Alpha virt. eigenvalues -- 0.58516 0.58859 0.59304 0.59669 0.59887 Alpha virt. eigenvalues -- 0.60130 0.60579 0.61594 0.61892 0.62388 Alpha virt. eigenvalues -- 0.62819 0.63134 0.63345 0.63710 0.64051 Alpha virt. eigenvalues -- 0.64170 0.64581 0.65182 0.65422 0.65604 Alpha virt. eigenvalues -- 0.66461 0.66975 0.67673 0.68073 0.68638 Alpha virt. eigenvalues -- 0.68943 0.69041 0.69726 0.70110 0.70212 Alpha virt. eigenvalues -- 0.70557 0.71251 0.71850 0.72105 0.72319 Alpha virt. eigenvalues -- 0.72684 0.73082 0.73804 0.74080 0.74733 Alpha virt. eigenvalues -- 0.75424 0.75708 0.76268 0.76491 0.76678 Alpha virt. eigenvalues -- 0.76994 0.77283 0.77920 0.78291 0.78615 Alpha virt. eigenvalues -- 0.79299 0.79938 0.80262 0.80505 0.81239 Alpha virt. eigenvalues -- 0.81968 0.82248 0.82779 0.83224 0.84243 Alpha virt. eigenvalues -- 0.84451 0.85932 0.86189 0.87018 0.87606 Alpha virt. eigenvalues -- 0.87671 0.88289 0.88891 0.89034 0.89510 Alpha virt. eigenvalues -- 0.89840 0.89980 0.90175 0.90617 0.91140 Alpha virt. eigenvalues -- 0.91831 0.91980 0.92514 0.93059 0.93667 Alpha virt. eigenvalues -- 0.94003 0.94482 0.94737 0.95277 0.95532 Alpha virt. eigenvalues -- 0.96314 0.96794 0.97351 0.97601 0.98066 Alpha virt. eigenvalues -- 0.98748 0.99032 0.99237 1.00395 1.00981 Alpha virt. eigenvalues -- 1.01273 1.01342 1.02386 1.02954 1.03311 Alpha virt. eigenvalues -- 1.03747 1.04594 1.05166 1.05741 1.05871 Alpha virt. eigenvalues -- 1.06037 1.06454 1.07071 1.07924 1.08590 Alpha virt. eigenvalues -- 1.09114 1.10212 1.10510 1.11503 1.12548 Alpha virt. eigenvalues -- 1.13184 1.13809 1.14410 1.15679 1.16129 Alpha virt. eigenvalues -- 1.17415 1.17740 1.18241 1.19087 1.20628 Alpha virt. eigenvalues -- 1.21312 1.23370 1.23796 1.25175 1.27135 Alpha virt. eigenvalues -- 1.27728 1.28002 1.29245 1.29447 1.30267 Alpha virt. eigenvalues -- 1.30605 1.31691 1.32429 1.33385 1.34541 Alpha virt. eigenvalues -- 1.35135 1.36452 1.37386 1.37713 1.38939 Alpha virt. eigenvalues -- 1.39634 1.41399 1.42902 1.43893 1.44066 Alpha virt. eigenvalues -- 1.44836 1.45445 1.46586 1.47385 1.48388 Alpha virt. eigenvalues -- 1.49056 1.49499 1.50045 1.50305 1.50648 Alpha virt. eigenvalues -- 1.51319 1.51812 1.51978 1.52328 1.52833 Alpha virt. eigenvalues -- 1.53735 1.54776 1.54852 1.55227 1.55726 Alpha virt. eigenvalues -- 1.56429 1.57312 1.57931 1.58983 1.59336 Alpha virt. eigenvalues -- 1.59834 1.60361 1.60880 1.61337 1.61566 Alpha virt. eigenvalues -- 1.62454 1.63267 1.64515 1.65077 1.66457 Alpha virt. eigenvalues -- 1.66941 1.67639 1.67910 1.68076 1.68568 Alpha virt. eigenvalues -- 1.69296 1.69605 1.70730 1.71699 1.72153 Alpha virt. eigenvalues -- 1.73034 1.73643 1.73975 1.74370 1.74982 Alpha virt. eigenvalues -- 1.75337 1.75819 1.76059 1.77361 1.78111 Alpha virt. eigenvalues -- 1.78564 1.79150 1.79859 1.81086 1.81879 Alpha virt. eigenvalues -- 1.82715 1.83379 1.84412 1.85812 1.87539 Alpha virt. eigenvalues -- 1.87909 1.88854 1.88915 1.90093 1.90387 Alpha virt. eigenvalues -- 1.91247 1.91914 1.92724 1.93206 1.93857 Alpha virt. eigenvalues -- 1.94907 1.95167 1.95551 1.95860 1.96729 Alpha virt. eigenvalues -- 1.97055 1.97878 1.98521 1.98974 1.99159 Alpha virt. eigenvalues -- 1.99795 2.00850 2.01275 2.02752 2.04717 Alpha virt. eigenvalues -- 2.05080 2.06013 2.06749 2.07520 2.08405 Alpha virt. eigenvalues -- 2.08764 2.08983 2.09829 2.10345 2.11432 Alpha virt. eigenvalues -- 2.11842 2.12360 2.13579 2.13954 2.15198 Alpha virt. eigenvalues -- 2.16169 2.16941 2.19188 2.20607 2.20895 Alpha virt. eigenvalues -- 2.22288 2.23724 2.24693 2.26927 2.27754 Alpha virt. eigenvalues -- 2.28479 2.30792 2.31377 2.31941 2.33534 Alpha virt. eigenvalues -- 2.34049 2.34950 2.35378 2.36131 2.37989 Alpha virt. eigenvalues -- 2.39547 2.40981 2.43185 2.43285 2.44312 Alpha virt. eigenvalues -- 2.44699 2.45615 2.46029 2.46735 2.47016 Alpha virt. eigenvalues -- 2.49112 2.51525 2.52588 2.54664 2.55549 Alpha virt. eigenvalues -- 2.57891 2.59084 2.59843 2.60389 2.60829 Alpha virt. eigenvalues -- 2.61979 2.62521 2.62894 2.63522 2.63940 Alpha virt. eigenvalues -- 2.65398 2.66042 2.66815 2.68470 2.69168 Alpha virt. eigenvalues -- 2.69768 2.70760 2.70855 2.71185 2.71993 Alpha virt. eigenvalues -- 2.72359 2.73437 2.74023 2.74925 2.75563 Alpha virt. eigenvalues -- 2.76139 2.76527 2.77581 2.78755 2.79005 Alpha virt. eigenvalues -- 2.79633 2.80384 2.80794 2.81752 2.82046 Alpha virt. eigenvalues -- 2.82429 2.84048 2.84742 2.85165 2.85940 Alpha virt. eigenvalues -- 2.86235 2.87059 2.88564 2.89468 2.90379 Alpha virt. eigenvalues -- 2.91071 2.91408 2.92403 2.93470 2.95095 Alpha virt. eigenvalues -- 2.95405 2.95915 2.97797 2.98033 2.98536 Alpha virt. eigenvalues -- 2.98631 3.01220 3.02696 3.03550 3.05463 Alpha virt. eigenvalues -- 3.06275 3.07724 3.08139 3.09154 3.10079 Alpha virt. eigenvalues -- 3.11386 3.12860 3.13988 3.14185 3.14726 Alpha virt. eigenvalues -- 3.16839 3.18605 3.19989 3.20279 3.20390 Alpha virt. eigenvalues -- 3.22384 3.25278 3.25853 3.27378 3.29504 Alpha virt. eigenvalues -- 3.33101 3.35329 3.37144 3.38928 3.42695 Alpha virt. eigenvalues -- 3.43251 3.47122 3.49830 3.51816 3.53401 Alpha virt. eigenvalues -- 3.54678 3.55995 3.57368 3.57672 3.61213 Alpha virt. eigenvalues -- 3.63184 3.67154 3.68620 3.70838 3.74051 Alpha virt. eigenvalues -- 3.77099 3.77667 3.78488 3.81407 3.81908 Alpha virt. eigenvalues -- 3.82894 3.84158 3.84566 3.88860 3.90680 Alpha virt. eigenvalues -- 3.91799 3.92540 3.93796 3.94645 3.97010 Alpha virt. eigenvalues -- 3.97964 3.98933 4.00326 4.01309 4.03259 Alpha virt. eigenvalues -- 4.05388 4.06332 4.07508 4.09997 4.11214 Alpha virt. eigenvalues -- 4.12375 4.15362 4.16258 4.18940 4.20381 Alpha virt. eigenvalues -- 4.23990 4.27667 4.33151 4.46634 4.47820 Alpha virt. eigenvalues -- 4.58786 4.61535 4.66373 4.80386 4.81231 Alpha virt. eigenvalues -- 4.82552 4.85860 4.87177 5.07730 5.09371 Alpha virt. eigenvalues -- 5.24025 5.42456 5.50059 5.72099 6.31989 Alpha virt. eigenvalues -- 6.38804 6.42964 6.51426 6.70816 6.79610 Alpha virt. eigenvalues -- 8.06075 17.31014 17.51120 17.54196 23.55296 Alpha virt. eigenvalues -- 23.58643 23.75502 23.77061 23.85457 23.86707 Alpha virt. eigenvalues -- 23.88596 23.89678 23.92390 23.93028 23.93952 Alpha virt. eigenvalues -- 23.94088 23.97120 24.00560 24.01066 24.05630 Alpha virt. eigenvalues -- 24.08140 24.08237 24.09465 24.16161 24.16543 Alpha virt. eigenvalues -- 24.45578 35.47944 35.52588 35.66087 35.67914 Alpha virt. eigenvalues -- 35.88868 50.00671 66.78615 66.82351 189.25009 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.978118 -0.006545 0.000017 0.004740 -0.062225 0.486244 2 F -0.006545 8.994468 -0.000792 0.000224 0.012455 -0.000283 3 F 0.000017 -0.000792 9.153506 0.000001 -0.000013 0.000000 4 O 0.004740 0.000224 0.000001 7.845195 0.029703 0.012418 5 N -0.062225 0.012455 -0.000013 0.029703 7.972869 -0.018396 6 N 0.486244 -0.000283 0.000000 0.012418 -0.018396 7.053907 7 N -0.013889 -0.003975 -0.000064 0.072827 0.199892 -0.002675 8 N -0.000029 0.000086 0.000032 -0.000565 0.054600 -0.000487 9 N 0.000031 -0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C -0.603191 -0.073018 0.002637 0.619094 -0.746925 -0.226274 11 C 0.280675 -0.053717 0.001445 -0.064401 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-0.008307 0.002442 28 C 0.618994 0.001997 0.001144 0.000071 0.001451 -0.000199 29 C -0.335799 -0.010680 -0.010648 -0.000821 -0.016432 0.001257 30 C -11.945405 -0.002065 0.000467 0.000480 -0.000093 -0.000156 31 C 23.714450 -0.000322 -0.000315 0.000110 -0.000688 -0.000047 32 H -0.000322 0.771402 -0.010999 -0.012681 0.009478 -0.033826 33 H -0.000315 -0.010999 0.656312 -0.059747 -0.000479 0.004462 34 H 0.000110 -0.012681 -0.059747 0.599036 -0.000326 -0.000719 35 H -0.000688 0.009478 -0.000479 -0.000326 0.479396 -0.032694 36 H -0.000047 -0.033826 0.004462 -0.000719 -0.032694 0.601995 37 H 0.000302 -0.011240 -0.001908 0.000555 -0.027000 -0.044952 38 H 0.000136 -0.010149 -0.001005 0.006042 0.003699 -0.002958 39 H 0.000000 -0.000635 0.003141 -0.003558 -0.004958 0.001458 40 H 0.000000 -0.002894 0.000039 -0.000683 -0.000077 -0.000924 41 H 0.000000 0.002045 -0.000396 0.001048 0.000559 -0.003674 42 H -0.000003 0.002186 -0.001662 -0.021470 0.000050 -0.000415 43 H 0.000467 0.000014 -0.003957 0.003840 -0.000283 0.000168 44 H 0.000001 -0.000164 -0.000527 0.000405 -0.000017 0.000046 45 H 0.040888 0.000295 -0.000640 -0.000477 0.000192 -0.000057 46 H 0.065698 -0.001416 -0.008494 0.000023 -0.006190 -0.000709 47 H -0.115857 0.000013 0.000011 0.000014 -0.000043 0.000003 48 H -0.126080 0.000085 0.000146 -0.000018 0.000583 0.000060 37 38 39 40 41 42 1 S 0.019270 -0.002864 -0.000333 0.001210 -0.000163 0.004897 2 F -0.000913 -0.000542 0.000933 -0.014624 0.000570 0.000585 3 F -0.000002 -0.000095 0.001109 -0.018207 -0.023704 -0.000099 4 O -0.001484 0.185039 0.017212 -0.000126 0.000154 0.000034 5 N -0.001505 -0.032294 0.002822 -0.001224 -0.002765 -0.133103 6 N -0.006971 -0.013030 0.002774 -0.000153 -0.000073 0.000246 7 N -0.002626 0.013862 -0.017889 -0.001922 -0.000724 0.003068 8 N 0.000019 0.005786 -0.000871 0.000310 0.000247 -0.063319 9 N -0.000001 0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.184157 0.173080 -0.060629 0.021966 0.048889 -0.022364 11 C 0.032696 -0.100307 0.060318 0.000968 0.009062 0.007083 12 C 0.022433 -0.155879 0.004009 0.007485 0.026312 0.055571 13 C -0.036852 0.136097 -0.095984 0.054081 -0.004488 -0.027305 14 C 0.416544 0.024764 0.002910 0.005735 -0.000284 -0.000679 15 C 0.123108 0.037504 0.025454 -0.008488 0.005496 -0.000185 16 C -0.001272 0.013648 0.061541 -0.289549 -0.024401 0.019284 17 C -0.025440 0.028101 0.345407 0.047316 -0.015660 -0.007189 18 C -0.011925 -0.054551 0.005987 -0.000767 -0.000275 0.004454 19 C 0.018551 -0.025836 0.105052 0.774084 -0.074826 0.009303 20 C 0.001764 0.020444 -0.171097 -0.043386 0.570193 -0.000788 21 C 0.000686 -0.002580 0.009242 -0.001571 -0.000252 0.453077 22 C -0.015006 0.010753 -0.001015 -0.000329 0.000068 -0.001546 23 C -0.006635 0.014951 0.018762 -0.285336 -0.225094 0.005558 24 C -0.005344 -0.008424 -0.000745 -0.000022 -0.000006 -0.000152 25 C -0.000154 -0.011238 0.001915 -0.000062 -0.002182 0.028719 26 C -0.002742 -0.002034 0.000076 -0.000022 -0.000008 0.000114 27 C 0.013248 0.001109 0.000894 0.000049 0.000017 -0.000089 28 C -0.000800 -0.000188 -0.000032 -0.000001 -0.000001 -0.000007 29 C 0.005400 0.000582 0.000870 0.000009 0.000001 -0.000040 30 C 0.001222 0.001224 -0.000012 0.000000 0.000002 -0.000024 31 C 0.000302 0.000136 0.000000 0.000000 0.000000 -0.000003 32 H -0.011240 -0.010149 -0.000635 -0.002894 0.002045 0.002186 33 H -0.001908 -0.001005 0.003141 0.000039 -0.000396 -0.001662 34 H 0.000555 0.006042 -0.003558 -0.000683 0.001048 -0.021470 35 H -0.027000 0.003699 -0.004958 -0.000077 0.000559 0.000050 36 H -0.044952 -0.002958 0.001458 -0.000924 -0.003674 -0.000415 37 H 0.562989 -0.001357 0.001794 0.000245 0.000196 -0.000033 38 H -0.001357 0.437712 -0.010014 -0.000021 0.000661 0.000403 39 H 0.001794 -0.010014 0.493702 0.002334 -0.019652 0.000851 40 H 0.000245 -0.000021 0.002334 0.500217 -0.002091 -0.000322 41 H 0.000196 0.000661 -0.019652 -0.002091 0.499571 -0.000310 42 H -0.000033 0.000403 0.000851 -0.000322 -0.000310 0.499983 43 H -0.001142 0.000107 -0.000025 -0.000011 0.000001 -0.000033 44 H 0.000015 -0.001286 0.000093 0.000003 -0.000094 0.000471 45 H 0.000327 0.000028 0.000011 0.000001 -0.000000 0.000008 46 H 0.002181 -0.005032 0.000681 0.000002 -0.000028 0.000040 47 H -0.000030 -0.000018 -0.000000 -0.000000 0.000000 -0.000000 48 H -0.000121 0.000163 -0.000014 -0.000000 -0.000000 0.000000 43 44 45 46 47 48 1 S -0.147069 -0.000026 0.049639 0.013443 -0.003046 -0.000662 2 F -0.000059 0.000027 0.000001 -0.000031 -0.000000 0.000000 3 F -0.000000 0.000002 -0.000000 0.000000 0.000000 -0.000000 4 O -0.000311 -0.000950 0.000020 0.002090 -0.000003 -0.000142 5 N -0.000831 -0.003091 -0.000119 -0.001596 0.000004 -0.000063 6 N -0.009948 0.000108 0.002141 0.035926 -0.000131 -0.001497 7 N -0.000012 -0.070095 0.000068 -0.002359 -0.000004 0.000053 8 N 0.000013 -0.072409 -0.000004 -0.000057 0.000000 0.000000 9 N 0.000006 -0.000000 -0.000519 -0.001037 0.001387 0.002401 10 C 0.012935 0.020070 0.001924 0.015544 0.000112 0.000606 11 C -0.018996 0.002276 0.000407 -0.009322 0.000074 0.000860 12 C -0.003606 -0.011371 -0.000850 0.004902 0.000005 -0.000714 13 C 0.005830 0.001668 -0.000226 -0.004616 0.000022 0.000129 14 C 0.003131 0.000476 -0.000255 0.000250 -0.000006 0.000790 15 C 0.172883 -0.000109 -0.055842 -0.001139 0.004013 -0.003376 16 C 0.000311 -0.002511 0.000073 -0.006674 -0.000002 0.000088 17 C -0.001677 -0.005624 0.000116 0.005506 -0.000004 -0.000244 18 C -0.182787 0.000334 0.016852 -0.054508 -0.008154 0.002814 19 C -0.000594 0.000083 0.000022 0.000303 0.000000 -0.000002 20 C -0.000160 -0.002755 -0.000006 0.001234 -0.000000 -0.000050 21 C -0.000670 0.030540 0.000042 0.000298 -0.000002 -0.000015 22 C 0.564353 -0.000044 -0.079271 0.020882 0.021193 -0.000546 23 C 0.000069 -0.000371 -0.000002 -0.000216 -0.000000 0.000002 24 C -0.039386 0.000147 -0.026894 -0.230859 0.040951 0.093845 25 C -0.000008 0.442130 0.000010 0.000073 0.000001 0.000012 26 C -0.005813 0.000010 0.393025 -0.030719 -0.022023 0.026874 27 C -0.061474 -0.000075 0.003501 0.421873 0.017925 0.012105 28 C -0.017491 0.000007 0.090755 -0.053775 0.250146 0.073876 29 C -0.011516 -0.000100 -0.038164 0.245450 0.072376 0.195353 30 C -0.004988 -0.000006 -0.029659 -0.062671 0.031015 0.006239 31 C 0.000467 0.000001 0.040888 0.065698 -0.115857 -0.126080 32 H 0.000014 -0.000164 0.000295 -0.001416 0.000013 0.000085 33 H -0.003957 -0.000527 -0.000640 -0.008494 0.000011 0.000146 34 H 0.003840 0.000405 -0.000477 0.000023 0.000014 -0.000018 35 H -0.000283 -0.000017 0.000192 -0.006190 -0.000043 0.000583 36 H 0.000168 0.000046 -0.000057 -0.000709 0.000003 0.000060 37 H -0.001142 0.000015 0.000327 0.002181 -0.000030 -0.000121 38 H 0.000107 -0.001286 0.000028 -0.005032 -0.000018 0.000163 39 H -0.000025 0.000093 0.000011 0.000681 -0.000000 -0.000014 40 H -0.000011 0.000003 0.000001 0.000002 -0.000000 -0.000000 41 H 0.000001 -0.000094 -0.000000 -0.000028 0.000000 -0.000000 42 H -0.000033 0.000471 0.000008 0.000040 -0.000000 0.000000 43 H 0.441921 -0.000002 -0.021149 0.001781 0.004622 -0.000300 44 H -0.000002 0.480403 0.000000 0.000007 0.000000 0.000002 45 H -0.021149 0.000000 0.598385 -0.007877 -0.035263 0.004102 46 H 0.001781 0.000007 -0.007877 0.543243 0.004345 -0.034720 47 H 0.004622 0.000000 -0.035263 0.004345 0.514903 -0.004826 48 H -0.000300 0.000002 0.004102 -0.034720 -0.004826 0.516505 Mulliken charges: 1 1 S -0.128186 2 F -0.119401 3 F -0.169361 4 O -0.160744 5 N 0.180422 6 N 0.356881 7 N -0.144018 8 N -0.169204 9 N -0.206272 10 C 0.989469 11 C 0.042150 12 C -1.166577 13 C 0.814204 14 C -0.898756 15 C 0.286127 16 C -1.339443 17 C 0.057692 18 C -0.187377 19 C 0.311577 20 C -0.147351 21 C -0.019524 22 C -0.145912 23 C -0.831140 24 C 1.129048 25 C -0.094113 26 C -0.494499 27 C -0.234156 28 C -0.710407 29 C -0.755166 30 C 2.017633 31 C -1.813833 32 H 0.243287 33 H 0.323523 34 H 0.244722 35 H 0.198774 36 H 0.143141 37 H 0.168069 38 H 0.325805 39 H 0.216111 40 H 0.256759 41 H 0.236060 42 H 0.185148 43 H 0.321849 44 H 0.192305 45 H 0.094439 46 H 0.138268 47 H 0.226275 48 H 0.235701 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.128186 2 F -0.119401 3 F -0.169361 4 O 0.165062 5 N 0.180422 6 N 0.356881 7 N -0.144018 8 N -0.169204 9 N -0.206272 10 C 0.989469 11 C 0.285437 12 C -0.598332 13 C 0.814204 14 C -0.388771 15 C 0.286127 16 C -1.339443 17 C 0.273803 18 C -0.187377 19 C 0.568337 20 C 0.088709 21 C 0.165624 22 C 0.175938 23 C -0.831140 24 C 1.129048 25 C 0.098192 26 C -0.400060 27 C -0.095888 28 C -0.484133 29 C -0.519465 30 C 2.017633 31 C -1.813833 Electronic spatial extent (au): = 17589.5716 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7051 Y= -3.2442 Z= 4.4826 Tot= 7.2634 Quadrupole moment (field-independent basis, Debye-Ang): XX= -260.4367 YY= -195.9594 ZZ= -172.9853 XY= -5.9382 XZ= 24.9705 YZ= -6.0564 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.6429 YY= 13.8344 ZZ= 36.8085 XY= -5.9382 XZ= 24.9705 YZ= -6.0564 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -575.9785 YYY= 5.7425 ZZZ= -45.0494 XYY= 16.8188 XXY= -135.7587 XXZ= 213.7337 XZZ= -24.7108 YZZ= 14.9423 YYZ= -40.3797 XYZ= 24.7402 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26840.8877 YYYY= -3226.5725 ZZZZ= -1998.7205 XXXY= -844.9697 XXXZ= 1528.9386 YYYX= 347.2112 YYYZ= 12.3469 ZZZX= 30.3493 ZZZY= 142.6287 XXYY= -4089.2372 XXZZ= -3518.9734 YYZZ= -862.3930 XXYZ= 61.6979 YYXZ= 62.9891 ZZXY= -48.9357 N-N= 3.077250242013D+03 E-N=-1.036251502010D+04 KE= 1.789727398820D+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 0.000627111 0.000323069 -0.000752487 2 9 -0.000157799 -0.000167788 -0.000444907 3 9 -0.001941271 -0.000322121 -0.000446219 4 8 0.000792938 0.000828025 -0.001015184 5 7 -0.001171191 0.000750820 0.000717748 6 7 0.000394738 0.000208727 -0.000904180 7 7 -0.000567961 0.000891615 0.000268771 8 7 -0.000087245 0.000651297 -0.000607620 9 7 0.000730103 0.000245847 -0.000321495 10 6 -0.000781852 -0.000574371 0.001284190 11 6 -0.000234483 -0.000041832 0.000270400 12 6 0.000095320 -0.000641435 0.000394518 13 6 0.000085187 0.000028627 -0.000274772 14 6 -0.000144615 -0.000062821 0.000205681 15 6 -0.000968037 -0.000456082 0.001186545 16 6 0.000060613 -0.000071865 0.000485282 17 6 0.000333807 0.000010395 0.000186489 18 6 0.000175520 -0.000036569 0.000425377 19 6 -0.000396328 -0.000084530 -0.000002418 20 6 -0.000663026 -0.000020741 -0.000401891 21 6 0.000966811 -0.002651909 0.001366221 22 6 -0.000003714 -0.000105306 0.000034863 23 6 0.002828384 0.000453575 0.000715539 24 6 -0.000317886 -0.000034683 0.000110732 25 6 0.000831414 0.000788571 -0.001842151 26 6 0.000304952 -0.000213859 0.000648278 27 6 0.000195927 0.000072240 -0.000124806 28 6 0.000686407 -0.000058076 0.000455087 29 6 -0.000093076 0.000370152 -0.001160514 30 6 -0.000168464 -0.000058670 0.000095399 31 6 -0.001305691 -0.000400162 0.000502506 32 1 0.000231690 0.000053219 -0.000284712 33 1 -0.000222184 0.000204533 0.000260462 34 1 0.000173957 0.000196289 -0.000199481 35 1 -0.000034649 -0.000287641 -0.000212852 36 1 0.000074036 -0.000004993 0.000010078 37 1 -0.000066798 0.000085069 0.000018357 38 1 -0.000435740 -0.000058495 -0.000214982 39 1 -0.000406435 0.000041566 -0.000178404 40 1 0.000041127 -0.000010881 0.000121270 41 1 0.000200948 0.000042729 -0.000128621 42 1 0.000183492 -0.000032022 -0.000060346 43 1 0.000007142 -0.000055608 0.000111511 44 1 0.000024483 0.000026066 -0.000126133 45 1 0.000096392 0.000130018 -0.000156057 46 1 0.000468453 0.000195924 -0.000238399 47 1 -0.000210509 -0.000106732 0.000216987 48 1 -0.000231995 -0.000039183 0.000006343 ------------------------------------------------------------------- Cartesian Forces: Max 0.002828384 RMS 0.000596585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002073454 RMS 0.000375235 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00251 0.00618 Eigenvalues --- 0.00931 0.01108 0.01168 0.01329 0.01504 Eigenvalues --- 0.01566 0.01603 0.01695 0.01695 0.01752 Eigenvalues --- 0.01927 0.02043 0.02053 0.02113 0.02119 Eigenvalues --- 0.02136 0.02141 0.02152 0.02155 0.02156 Eigenvalues --- 0.02187 0.02195 0.02200 0.02219 0.02227 Eigenvalues --- 0.02238 0.02279 0.02284 0.02287 0.02337 Eigenvalues --- 0.02445 0.02491 0.02522 0.03629 0.04221 Eigenvalues --- 0.04770 0.04934 0.05378 0.05521 0.05632 Eigenvalues --- 0.05787 0.06199 0.06951 0.09438 0.12798 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16500 Eigenvalues --- 0.16993 0.17001 0.18452 0.22000 0.22030 Eigenvalues --- 0.22377 0.22963 0.23136 0.23506 0.23674 Eigenvalues --- 0.23977 0.24000 0.24617 0.24991 0.24997 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25721 0.27336 0.28189 Eigenvalues --- 0.28529 0.28616 0.31231 0.32415 0.34535 Eigenvalues --- 0.34566 0.34630 0.34745 0.34950 0.35037 Eigenvalues --- 0.35253 0.35602 0.35623 0.35638 0.35720 Eigenvalues --- 0.35758 0.35793 0.35804 0.36083 0.36104 Eigenvalues --- 0.36231 0.37281 0.41022 0.41414 0.42107 Eigenvalues --- 0.42679 0.43069 0.43349 0.45048 0.45128 Eigenvalues --- 0.46382 0.46413 0.46915 0.46949 0.47349 Eigenvalues --- 0.47612 0.47910 0.48199 0.48567 0.50573 Eigenvalues --- 0.51523 0.52542 0.53947 0.54884 0.57610 Eigenvalues --- 0.60759 0.65860 1.30416 RFO step: Lambda=-3.07918190D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06686755 RMS(Int)= 0.00138442 Iteration 2 RMS(Cart)= 0.00249672 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000228 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33858 -0.00054 0.00000 -0.00179 -0.00179 3.33679 R2 3.25930 -0.00052 0.00000 -0.00182 -0.00182 3.25748 R3 2.58359 -0.00045 0.00000 -0.00087 -0.00087 2.58273 R4 2.55235 0.00202 0.00000 0.00367 0.00367 2.55602 R5 2.67242 0.00143 0.00000 0.00331 0.00331 2.67572 R6 1.84084 0.00001 0.00000 0.00002 0.00002 1.84086 R7 2.56966 0.00105 0.00000 0.00178 0.00178 2.57144 R8 2.75425 0.00033 0.00000 0.00089 0.00089 2.75514 R9 2.54916 -0.00149 0.00000 -0.00277 -0.00277 2.54638 R10 2.44569 0.00131 0.00000 0.00203 0.00203 2.44773 R11 2.61087 0.00088 0.00000 0.00191 0.00191 2.61278 R12 2.50364 -0.00063 0.00000 -0.00107 -0.00107 2.50257 R13 2.49827 0.00207 0.00000 0.00350 0.00350 2.50177 R14 2.56360 0.00084 0.00000 0.00174 0.00174 2.56533 R15 2.18461 0.00083 0.00000 0.00064 0.00064 2.18525 R16 2.97409 0.00038 0.00000 0.00146 0.00146 2.97555 R17 2.93613 0.00028 0.00000 0.00101 0.00101 2.93714 R18 2.91728 0.00010 0.00000 0.00036 0.00036 2.91763 R19 2.90811 0.00014 0.00000 0.00049 0.00049 2.90860 R20 2.85573 0.00040 0.00000 0.00129 0.00129 2.85702 R21 2.06436 -0.00036 0.00000 -0.00103 -0.00103 2.06333 R22 2.06092 -0.00015 0.00000 -0.00043 -0.00043 2.06049 R23 2.05614 -0.00030 0.00000 -0.00087 -0.00087 2.05528 R24 2.63559 0.00021 0.00000 0.00047 0.00047 2.63606 R25 2.64390 0.00026 0.00000 0.00060 0.00060 2.64450 R26 2.05756 0.00002 0.00000 0.00005 0.00005 2.05761 R27 2.06279 -0.00007 0.00000 -0.00020 -0.00020 2.06259 R28 2.06386 -0.00009 0.00000 -0.00027 -0.00027 2.06358 R29 2.61702 -0.00007 0.00000 -0.00014 -0.00014 2.61688 R30 2.63115 0.00002 0.00000 0.00006 0.00006 2.63121 R31 2.04390 -0.00012 0.00000 -0.00032 -0.00032 2.04357 R32 2.59389 -0.00015 0.00000 -0.00039 -0.00039 2.59350 R33 2.78567 0.00015 0.00000 0.00042 0.00042 2.78609 R34 2.61831 -0.00011 0.00000 -0.00026 -0.00026 2.61806 R35 2.04407 0.00007 0.00000 0.00018 0.00018 2.04425 R36 2.61666 -0.00011 0.00000 -0.00024 -0.00024 2.61642 R37 2.04522 0.00005 0.00000 0.00015 0.00015 2.04537 R38 2.03952 -0.00011 0.00000 -0.00031 -0.00031 2.03922 R39 2.03722 0.00009 0.00000 0.00026 0.00026 2.03748 R40 2.65322 0.00056 0.00000 0.00125 0.00125 2.65447 R41 2.65239 0.00077 0.00000 0.00170 0.00170 2.65408 R42 2.03919 0.00011 0.00000 0.00029 0.00029 2.03948 R43 2.61902 -0.00020 0.00000 -0.00041 -0.00041 2.61861 R44 2.04709 -0.00019 0.00000 -0.00054 -0.00054 2.04654 R45 2.62186 -0.00025 0.00000 -0.00053 -0.00053 2.62132 R46 2.04462 -0.00025 0.00000 -0.00071 -0.00071 2.04391 R47 2.65202 0.00051 0.00000 0.00113 0.00113 2.65315 R48 2.04652 -0.00005 0.00000 -0.00014 -0.00014 2.04638 R49 2.64939 0.00036 0.00000 0.00079 0.00079 2.65018 R50 2.04675 -0.00003 0.00000 -0.00008 -0.00008 2.04667 R51 2.70188 -0.00062 0.00000 -0.00151 -0.00151 2.70038 A1 1.55521 0.00060 0.00000 0.00184 0.00184 1.55705 A2 1.89343 -0.00010 0.00000 -0.00059 -0.00059 1.89284 A3 2.10266 -0.00009 0.00000 -0.00016 -0.00016 2.10249 A4 1.90360 0.00032 0.00000 0.00090 0.00090 1.90450 A5 2.27691 -0.00023 0.00000 -0.00072 -0.00072 2.27619 A6 1.96900 -0.00036 0.00000 -0.00069 -0.00069 1.96832 A7 1.79505 0.00094 0.00000 0.00328 0.00328 1.79833 A8 1.79622 0.00077 0.00000 0.00427 0.00427 1.80049 A9 1.87065 0.00042 0.00000 0.00360 0.00360 1.87425 A10 1.90324 -0.00016 0.00000 -0.00096 -0.00096 1.90228 A11 1.92677 -0.00025 0.00000 -0.00269 -0.00269 1.92408 A12 1.92234 -0.00012 0.00000 0.00013 0.00013 1.92247 A13 1.90373 -0.00018 0.00000 -0.00105 -0.00105 1.90268 A14 1.93604 0.00030 0.00000 0.00104 0.00104 1.93708 A15 1.94475 0.00018 0.00000 0.00260 0.00259 1.94734 A16 1.97876 0.00015 0.00000 0.00331 0.00330 1.98206 A17 1.85505 -0.00010 0.00000 -0.00222 -0.00222 1.85283 A18 1.91929 -0.00005 0.00000 0.00174 0.00172 1.92101 A19 1.89576 -0.00020 0.00000 -0.00461 -0.00461 1.89115 A20 1.86573 -0.00001 0.00000 -0.00156 -0.00155 1.86418 A21 1.96147 -0.00011 0.00000 -0.00031 -0.00031 1.96115 A22 1.88892 -0.00030 0.00000 -0.00377 -0.00377 1.88515 A23 1.87384 0.00014 0.00000 0.00159 0.00159 1.87543 A24 1.89014 0.00032 0.00000 0.00202 0.00202 1.89216 A25 1.94382 0.00006 0.00000 0.00156 0.00155 1.94537 A26 1.90439 -0.00013 0.00000 -0.00132 -0.00132 1.90307 A27 2.15451 -0.00012 0.00000 -0.00054 -0.00054 2.15396 A28 2.10633 0.00015 0.00000 0.00054 0.00054 2.10687 A29 2.02225 -0.00003 0.00000 -0.00002 -0.00002 2.02223 A30 1.92487 0.00055 0.00000 0.00391 0.00391 1.92878 A31 1.93360 -0.00005 0.00000 -0.00048 -0.00048 1.93312 A32 1.91642 -0.00016 0.00000 -0.00131 -0.00131 1.91511 A33 1.90156 -0.00020 0.00000 -0.00071 -0.00071 1.90085 A34 1.89690 -0.00016 0.00000 -0.00063 -0.00063 1.89627 A35 1.88973 0.00001 0.00000 -0.00088 -0.00088 1.88886 A36 1.97713 -0.00032 0.00000 -0.00093 -0.00094 1.97619 A37 2.10382 -0.00012 0.00000 -0.00073 -0.00073 2.10309 A38 2.20181 0.00044 0.00000 0.00150 0.00150 2.20330 A39 2.08437 0.00009 0.00000 0.00034 0.00034 2.08471 A40 2.03276 -0.00009 0.00000 -0.00039 -0.00040 2.03236 A41 2.16605 0.00000 0.00000 0.00006 0.00006 2.16611 A42 2.13520 0.00005 0.00000 0.00034 0.00034 2.13554 A43 2.05721 0.00041 0.00000 0.00252 0.00252 2.05973 A44 2.09073 -0.00045 0.00000 -0.00284 -0.00284 2.08790 A45 1.99547 0.00008 0.00000 0.00036 0.00036 1.99583 A46 2.07692 0.00089 0.00000 0.00355 0.00355 2.08046 A47 2.21079 -0.00097 0.00000 -0.00390 -0.00390 2.20689 A48 2.04518 -0.00019 0.00000 -0.00090 -0.00090 2.04428 A49 2.11382 -0.00002 0.00000 -0.00025 -0.00025 2.11357 A50 2.12418 0.00021 0.00000 0.00115 0.00115 2.12533 A51 2.06758 -0.00029 0.00000 -0.00130 -0.00130 2.06628 A52 2.12107 -0.00010 0.00000 -0.00085 -0.00085 2.12022 A53 2.09453 0.00039 0.00000 0.00215 0.00215 2.09668 A54 1.92894 -0.00079 0.00000 -0.00326 -0.00326 1.92568 A55 2.14657 0.00025 0.00000 0.00074 0.00074 2.14730 A56 2.20766 0.00054 0.00000 0.00252 0.00252 2.21018 A57 1.92792 -0.00000 0.00000 -0.00057 -0.00058 1.92735 A58 2.10363 -0.00008 0.00000 -0.00021 -0.00020 2.10343 A59 2.25162 0.00008 0.00000 0.00078 0.00078 2.25240 A60 2.06792 -0.00018 0.00000 -0.00069 -0.00069 2.06724 A61 2.08516 -0.00029 0.00000 -0.00113 -0.00113 2.08403 A62 2.13010 0.00047 0.00000 0.00182 0.00182 2.13192 A63 2.12608 -0.00085 0.00000 -0.00341 -0.00341 2.12267 A64 2.08879 0.00079 0.00000 0.00312 0.00312 2.09192 A65 2.06831 0.00006 0.00000 0.00029 0.00029 2.06859 A66 2.00094 -0.00124 0.00000 -0.00519 -0.00519 1.99575 A67 2.12537 0.00055 0.00000 0.00215 0.00215 2.12752 A68 2.15687 0.00069 0.00000 0.00303 0.00303 2.15990 A69 2.11223 -0.00006 0.00000 -0.00017 -0.00017 2.11206 A70 2.09953 0.00013 0.00000 0.00074 0.00074 2.10027 A71 2.07139 -0.00008 0.00000 -0.00056 -0.00056 2.07083 A72 2.10947 0.00017 0.00000 0.00082 0.00082 2.11029 A73 2.07340 0.00043 0.00000 0.00277 0.00277 2.07617 A74 2.10031 -0.00059 0.00000 -0.00359 -0.00359 2.09672 A75 2.09489 -0.00032 0.00000 -0.00137 -0.00137 2.09353 A76 2.10004 -0.00017 0.00000 -0.00134 -0.00134 2.09870 A77 2.08825 0.00048 0.00000 0.00271 0.00271 2.09096 A78 2.09716 -0.00053 0.00000 -0.00233 -0.00233 2.09483 A79 2.09830 0.00002 0.00000 -0.00033 -0.00033 2.09797 A80 2.08772 0.00050 0.00000 0.00265 0.00265 2.09038 A81 2.08429 0.00068 0.00000 0.00277 0.00277 2.08706 A82 2.09760 -0.00024 0.00000 -0.00101 -0.00101 2.09659 A83 2.10129 -0.00043 0.00000 -0.00176 -0.00176 2.09953 A84 3.14024 -0.00000 0.00000 -0.00013 -0.00013 3.14010 A85 3.14117 -0.00001 0.00000 -0.00049 -0.00049 3.14068 D1 0.00873 -0.00002 0.00000 -0.00058 -0.00058 0.00815 D2 3.12069 -0.00008 0.00000 -0.00597 -0.00596 3.11473 D3 -0.00681 0.00003 0.00000 0.00179 0.00179 -0.00502 D4 3.13155 0.00002 0.00000 0.00116 0.00116 3.13271 D5 -2.73815 -0.00032 0.00000 -0.01920 -0.01920 -2.75735 D6 -0.65750 -0.00032 0.00000 -0.01752 -0.01753 -0.67502 D7 1.47368 -0.00021 0.00000 -0.01858 -0.01857 1.45511 D8 3.13525 -0.00001 0.00000 0.00036 0.00035 3.13561 D9 -0.00072 -0.00006 0.00000 -0.00323 -0.00324 -0.00395 D10 -1.02239 -0.00005 0.00000 -0.00168 -0.00168 -1.02406 D11 1.06404 0.00008 0.00000 -0.00185 -0.00185 1.06219 D12 3.11753 -0.00015 0.00000 -0.00453 -0.00453 3.11299 D13 2.11223 0.00002 0.00000 0.00278 0.00278 2.11501 D14 -2.08453 0.00016 0.00000 0.00261 0.00261 -2.08192 D15 -0.03105 -0.00008 0.00000 -0.00007 -0.00007 -0.03112 D16 -0.00305 0.00007 0.00000 0.00347 0.00346 0.00041 D17 -3.13993 0.00008 0.00000 0.00361 0.00361 -3.13632 D18 -3.13828 0.00000 0.00000 -0.00060 -0.00060 -3.13889 D19 0.00802 0.00001 0.00000 -0.00045 -0.00046 0.00757 D20 -0.00810 0.00000 0.00000 -0.00080 -0.00080 -0.00891 D21 -3.11808 0.00007 0.00000 0.00499 0.00499 -3.11309 D22 0.00273 0.00003 0.00000 0.00228 0.00228 0.00500 D23 -3.13428 -0.00000 0.00000 -0.00005 -0.00006 -3.13433 D24 0.00430 0.00004 0.00000 0.00205 0.00205 0.00635 D25 3.14113 0.00005 0.00000 0.00205 0.00205 -3.14001 D26 0.00529 -0.00004 0.00000 -0.00204 -0.00204 0.00324 D27 -3.14122 -0.00005 0.00000 -0.00220 -0.00221 3.13976 D28 -0.00609 0.00000 0.00000 -0.00007 -0.00006 -0.00616 D29 3.14036 -0.00001 0.00000 -0.00006 -0.00006 3.14030 D30 -0.87591 -0.00018 0.00000 -0.04002 -0.04002 -0.91592 D31 1.30047 0.00002 0.00000 -0.03305 -0.03304 1.26742 D32 -2.93822 0.00002 0.00000 -0.03454 -0.03454 -2.97276 D33 -2.94422 -0.00017 0.00000 -0.04104 -0.04105 -2.98527 D34 -0.76785 0.00004 0.00000 -0.03408 -0.03407 -0.80193 D35 1.27665 0.00004 0.00000 -0.03557 -0.03557 1.24108 D36 1.21029 -0.00034 0.00000 -0.04174 -0.04174 1.16855 D37 -2.89652 -0.00014 0.00000 -0.03477 -0.03477 -2.93129 D38 -0.85202 -0.00014 0.00000 -0.03626 -0.03626 -0.88829 D39 1.15626 -0.00042 0.00000 -0.04630 -0.04630 1.10995 D40 -0.92946 -0.00019 0.00000 -0.04276 -0.04276 -0.97221 D41 -3.02357 -0.00028 0.00000 -0.04337 -0.04337 -3.06694 D42 -3.07873 -0.00008 0.00000 -0.04243 -0.04243 -3.12116 D43 1.11874 0.00015 0.00000 -0.03888 -0.03888 1.07986 D44 -0.97537 0.00006 0.00000 -0.03950 -0.03950 -1.01486 D45 -0.96931 -0.00020 0.00000 -0.04298 -0.04298 -1.01229 D46 -3.05503 0.00003 0.00000 -0.03944 -0.03944 -3.09446 D47 1.13405 -0.00005 0.00000 -0.04005 -0.04005 1.09400 D48 -3.07895 -0.00007 0.00000 -0.07677 -0.07677 3.12747 D49 0.07866 -0.00005 0.00000 -0.07515 -0.07515 0.00351 D50 1.15317 -0.00032 0.00000 -0.07895 -0.07895 1.07422 D51 -1.97241 -0.00030 0.00000 -0.07734 -0.07734 -2.04974 D52 -0.96720 -0.00024 0.00000 -0.07908 -0.07908 -1.04628 D53 2.19041 -0.00022 0.00000 -0.07747 -0.07747 2.11294 D54 1.12500 0.00017 0.00000 0.00788 0.00788 1.13288 D55 -0.98177 0.00009 0.00000 0.00649 0.00650 -0.97527 D56 -3.06828 0.00021 0.00000 0.00872 0.00872 -3.05956 D57 -1.08433 -0.00013 0.00000 0.00030 0.00030 -1.08403 D58 3.09208 -0.00021 0.00000 -0.00108 -0.00108 3.09100 D59 1.00557 -0.00008 0.00000 0.00114 0.00114 1.00671 D60 -3.12050 0.00003 0.00000 0.00386 0.00386 -3.11665 D61 1.05591 -0.00005 0.00000 0.00247 0.00247 1.05838 D62 -1.03060 0.00007 0.00000 0.00469 0.00469 -1.02590 D63 1.92568 -0.00008 0.00000 0.00055 0.00055 1.92623 D64 -1.24964 -0.00016 0.00000 -0.00562 -0.00563 -1.25526 D65 -2.16744 0.00024 0.00000 0.00787 0.00787 -2.15957 D66 0.94043 0.00016 0.00000 0.00169 0.00169 0.94212 D67 -0.11256 -0.00003 0.00000 0.00242 0.00242 -0.11014 D68 2.99531 -0.00011 0.00000 -0.00376 -0.00376 2.99155 D69 0.01345 -0.00013 0.00000 -0.00531 -0.00531 0.00814 D70 -3.13028 -0.00001 0.00000 -0.00001 -0.00001 -3.13029 D71 3.13974 -0.00015 0.00000 -0.00684 -0.00684 3.13290 D72 -0.00400 -0.00003 0.00000 -0.00154 -0.00154 -0.00554 D73 3.13012 0.00002 0.00000 0.00058 0.00058 3.13070 D74 -0.00183 -0.00005 0.00000 -0.00244 -0.00244 -0.00427 D75 0.00338 0.00004 0.00000 0.00208 0.00208 0.00546 D76 -3.12857 -0.00002 0.00000 -0.00094 -0.00094 -3.12951 D77 -3.14152 0.00012 0.00000 0.00527 0.00526 -3.13625 D78 0.00101 0.00010 0.00000 0.00435 0.00435 0.00536 D79 0.00216 -0.00000 0.00000 0.00011 0.00011 0.00227 D80 -3.13849 -0.00002 0.00000 -0.00081 -0.00081 -3.13930 D81 -0.00106 -0.00002 0.00000 -0.00118 -0.00118 -0.00224 D82 -3.14135 -0.00002 0.00000 -0.00092 -0.00092 3.14092 D83 3.13071 0.00004 0.00000 0.00192 0.00191 3.13262 D84 -0.00958 0.00005 0.00000 0.00218 0.00218 -0.00740 D85 0.00398 -0.00005 0.00000 -0.00266 -0.00267 0.00131 D86 -3.13403 -0.00003 0.00000 -0.00197 -0.00197 -3.13600 D87 3.14056 -0.00001 0.00000 -0.00010 -0.00011 3.14045 D88 0.00256 0.00001 0.00000 0.00059 0.00058 0.00314 D89 -3.02069 -0.00000 0.00000 -0.00041 -0.00041 -3.02110 D90 0.12211 0.00000 0.00000 -0.00011 -0.00011 0.12200 D91 0.12611 -0.00004 0.00000 -0.00307 -0.00307 0.12305 D92 -3.01427 -0.00004 0.00000 -0.00277 -0.00277 -3.01704 D93 3.14139 0.00001 0.00000 0.00039 0.00039 -3.14141 D94 0.00047 0.00002 0.00000 0.00091 0.00091 0.00138 D95 -0.00115 0.00003 0.00000 0.00131 0.00131 0.00016 D96 3.14112 0.00004 0.00000 0.00183 0.00183 -3.14024 D97 3.14129 0.00000 0.00000 0.00013 0.00013 3.14143 D98 -0.00098 -0.00001 0.00000 -0.00039 -0.00039 -0.00137 D99 -0.00158 -0.00000 0.00000 -0.00013 -0.00013 -0.00171 D100 3.13933 -0.00001 0.00000 -0.00065 -0.00066 3.13867 D101 -3.13491 -0.00000 0.00000 -0.00010 -0.00010 -3.13501 D102 0.01606 -0.00003 0.00000 -0.00114 -0.00114 0.01492 D103 0.00549 -0.00001 0.00000 -0.00039 -0.00039 0.00509 D104 -3.12673 -0.00003 0.00000 -0.00144 -0.00144 -3.12817 D105 3.13560 0.00001 0.00000 0.00033 0.00033 3.13593 D106 -0.00550 0.00001 0.00000 0.00059 0.00059 -0.00492 D107 -0.00483 0.00001 0.00000 0.00062 0.00062 -0.00420 D108 3.13726 0.00002 0.00000 0.00088 0.00088 3.13814 D109 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D110 -3.13950 -0.00001 0.00000 -0.00045 -0.00045 -3.13995 D111 3.12978 0.00002 0.00000 0.00104 0.00104 3.13082 D112 -0.00714 0.00001 0.00000 0.00059 0.00059 -0.00655 D113 0.00127 -0.00001 0.00000 -0.00047 -0.00047 0.00081 D114 -3.13979 0.00000 0.00000 0.00007 0.00007 -3.13972 D115 -3.14082 -0.00002 0.00000 -0.00072 -0.00072 -3.14154 D116 0.00130 -0.00000 0.00000 -0.00018 -0.00018 0.00112 D117 -0.00108 0.00000 0.00000 0.00016 0.00016 -0.00092 D118 -3.14122 -0.00001 0.00000 -0.00044 -0.00044 3.14152 D119 3.13587 0.00001 0.00000 0.00060 0.00060 3.13647 D120 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00427 D121 0.00173 0.00000 0.00000 0.00007 0.00007 0.00179 D122 -3.14132 0.00001 0.00000 0.00067 0.00067 -3.14065 D123 -3.14039 -0.00001 0.00000 -0.00047 -0.00047 -3.14086 D124 -0.00025 0.00000 0.00000 0.00014 0.00014 -0.00011 Item Value Threshold Converged? Maximum Force 0.002073 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.405128 0.001800 NO RMS Displacement 0.067113 0.001200 NO Predicted change in Energy=-1.641796D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744731 -1.706543 2.577507 2 9 0 -3.561708 -1.258662 1.733749 3 9 0 -7.053974 -1.242352 -1.398759 4 8 0 -0.928857 0.289798 -1.295008 5 7 0 -2.111477 2.095882 0.692078 6 7 0 1.549394 -1.015399 0.237743 7 7 0 -1.742327 2.812402 -0.404260 8 7 0 -3.395955 3.873014 0.700099 9 7 0 8.680177 0.944020 -1.636897 10 6 0 -1.594582 -0.204974 -0.147457 11 6 0 -0.896840 -1.558105 0.254466 12 6 0 -1.456873 0.830826 1.003155 13 6 0 -3.079398 -0.480607 -0.468573 14 6 0 -0.817991 -2.529816 -0.936579 15 6 0 0.473975 -1.373282 0.864757 16 6 0 -3.984869 -0.990080 0.462246 17 6 0 -3.589583 -0.243286 -1.749874 18 6 0 2.658549 -0.967297 1.061823 19 6 0 -5.315858 -1.254720 0.186406 20 6 0 -4.919183 -0.491622 -2.080340 21 6 0 -3.099310 2.749522 1.334468 22 6 0 2.409043 -1.310007 2.367136 23 6 0 -5.758375 -0.993750 -1.100237 24 6 0 3.959119 -0.566474 0.494792 25 6 0 -2.544445 3.865095 -0.357122 26 6 0 5.143490 -0.636786 1.246760 27 6 0 4.031154 -0.099173 -0.827708 28 6 0 6.358059 -0.249445 0.703641 29 6 0 5.242189 0.289984 -1.380991 30 6 0 6.417110 0.219019 -0.618567 31 6 0 7.667584 0.619515 -1.182388 32 1 0 -1.527105 -2.008079 1.024184 33 1 0 -0.396719 1.029967 1.162228 34 1 0 -1.890517 0.457957 1.928255 35 1 0 -0.175265 -2.125460 -1.716945 36 1 0 -1.809981 -2.711357 -1.354094 37 1 0 -0.406527 -3.485722 -0.605807 38 1 0 -1.087383 1.249157 -1.353768 39 1 0 -2.914538 0.141102 -2.502211 40 1 0 -5.976622 -1.648231 0.947175 41 1 0 -5.298976 -0.302228 -3.076030 42 1 0 -3.557129 2.380865 2.239435 43 1 0 3.090770 -1.348555 3.201553 44 1 0 -2.507194 4.644297 -1.102931 45 1 0 5.123761 -1.004391 2.265255 46 1 0 3.123956 -0.045210 -1.414148 47 1 0 7.263802 -0.310231 1.294063 48 1 0 5.284301 0.650242 -2.401500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.411116 0.000000 3 F 8.766184 4.691353 0.000000 4 O 4.667188 4.301511 6.314690 0.000000 5 N 5.115779 3.800160 6.320102 2.934116 0.000000 6 N 2.568979 5.331095 8.760570 3.192897 4.825812 7 N 5.957958 4.945179 6.756009 2.796193 1.360746 8 N 7.197319 5.237367 6.629727 4.786069 2.192749 9 N 9.367923 12.887080 15.887116 9.637346 11.100032 10 C 3.892624 2.918695 5.696216 1.415931 2.503186 11 C 2.848387 3.062591 6.383037 2.411771 3.875367 12 C 3.709971 3.054515 6.433880 2.419311 1.457958 13 C 5.040385 2.384998 4.152441 2.429268 2.987018 14 C 3.933024 4.034163 6.384252 2.844466 5.071756 15 C 1.765753 4.129773 7.861977 3.065674 4.330067 16 C 5.230370 1.366719 3.598109 3.750364 3.617400 17 C 6.297113 3.628691 3.622626 2.751462 3.690479 18 C 2.550780 6.263225 10.023135 4.472631 5.680926 19 C 6.530869 2.339087 2.352435 4.881177 4.663721 20 C 7.433135 4.120481 2.363363 4.141263 4.718548 21 C 6.014841 4.054476 6.248597 4.204194 1.347488 22 C 1.723783 6.004472 10.185050 5.206943 5.902627 23 C 7.504949 3.595414 1.352589 5.000966 5.104711 24 C 3.996216 7.653560 11.195114 5.275310 6.631681 25 C 7.104497 5.626674 6.892524 4.033919 2.101999 26 C 4.718510 8.740959 12.495744 6.647747 7.772367 27 C 4.997970 8.096730 11.158541 4.997138 6.697756 28 C 6.094584 10.024043 13.612075 7.575258 8.788272 29 C 6.315295 9.466178 12.391288 6.171646 7.850815 30 C 6.789592 10.358270 13.572561 7.377386 8.830470 31 C 8.214209 11.752804 14.840406 8.603499 10.065948 32 H 2.768570 2.281385 6.083032 3.319155 4.158640 33 H 3.285485 3.947356 7.486063 2.620883 2.073068 34 H 3.471472 2.403641 6.373489 3.367861 2.063918 35 H 4.411826 4.911886 6.942461 2.565035 5.231829 36 H 4.795174 3.835837 5.446048 3.128387 5.233285 37 H 3.824182 4.515362 7.060456 3.873290 5.978768 38 H 5.248593 4.684464 6.466054 0.974143 2.439507 39 H 6.527448 4.507941 4.501832 2.328600 3.830086 40 H 6.916500 2.569488 2.613204 5.853484 5.387282 41 H 8.394104 5.202580 2.603285 4.756098 5.487232 42 H 5.943668 3.674493 6.212253 4.875721 2.136688 43 H 2.453872 6.813076 11.139569 6.249854 6.724953 44 H 8.028313 6.633527 7.444015 4.635699 3.142144 45 H 4.445944 8.705431 12.719232 7.140349 8.027157 46 H 4.934982 7.488647 10.248105 4.068381 6.035745 47 H 6.789345 10.875869 14.598592 8.612955 9.697816 48 H 7.138111 9.949677 12.522797 6.321201 8.146019 6 7 8 9 10 6 N 0.000000 7 N 5.089171 0.000000 8 N 6.968991 2.253662 0.000000 9 N 7.629002 10.660152 12.644111 0.000000 10 C 3.269518 3.031887 4.537983 10.445539 0.000000 11 C 2.505768 4.500012 5.995100 10.077557 1.574595 12 C 3.609992 2.447233 3.620330 10.475804 1.554270 13 C 4.712812 3.554687 4.518851 11.903031 1.543945 14 C 3.045817 5.447666 7.093719 10.137711 2.575014 15 C 1.295280 4.903300 6.521280 8.886502 2.582334 16 C 5.538872 4.498744 4.904394 12.982701 2.588745 17 C 5.563799 3.815791 4.794140 12.327590 2.559148 18 C 1.382624 5.983581 7.759928 6.869951 4.486939 19 C 6.869613 5.446145 5.499415 14.284533 3.880892 20 C 6.891323 4.880393 5.394544 13.682117 3.856317 21 C 6.081766 2.206475 1.323880 12.281904 3.631715 22 C 2.315190 6.473699 7.958689 7.774320 4.855233 23 C 7.429276 5.576721 5.701546 14.577885 4.343631 24 C 2.464626 6.688168 8.593505 5.395747 5.602389 25 C 6.397859 1.324303 1.357515 11.668875 4.184694 26 C 3.752198 7.876372 9.672603 4.829346 6.894339 27 C 2.851980 6.479944 8.560048 4.832851 5.667702 28 C 4.891524 8.730327 10.589404 3.506381 7.998177 29 C 4.238050 7.489998 9.580532 3.508990 6.964771 30 C 5.094283 8.564344 10.553995 2.585362 8.036723 31 C 6.490143 9.693331 11.684644 1.156386 9.356205 32 H 3.326973 5.032278 6.179393 10.953760 2.151391 33 H 2.970782 2.727934 4.158353 9.499080 2.162228 34 H 4.106287 3.317530 3.929037 11.166295 2.199008 35 H 2.833283 5.344279 7.224724 9.372672 2.857625 36 H 4.086028 5.605237 7.077356 11.112389 2.790041 37 H 3.261855 6.441378 8.049414 10.161395 3.519214 38 H 3.822789 1.942743 4.053702 9.776426 1.956255 39 H 5.363909 3.593233 4.941024 11.654650 2.721566 40 H 7.585821 6.297054 6.099593 15.106918 4.741676 41 H 7.641326 5.430380 5.942498 14.108188 4.723191 42 H 6.451197 3.235561 2.149893 12.916738 4.029318 43 H 3.357232 7.326274 8.694807 7.740024 5.871641 44 H 7.091225 2.104519 2.153066 11.795527 5.026055 45 H 4.109383 8.296830 9.941044 5.627717 7.183062 46 H 2.479770 5.732934 7.895047 5.647990 4.888213 47 H 5.853848 9.682227 11.466594 3.488523 8.975524 48 H 4.867185 7.618228 9.764887 3.493265 7.289110 11 12 13 14 15 11 C 0.000000 12 C 2.565378 0.000000 13 C 2.539162 2.553121 0.000000 14 C 1.539165 3.932513 3.087434 0.000000 15 C 1.511870 2.933500 3.898858 2.500312 0.000000 16 C 3.146704 3.162127 1.394942 3.789013 4.493345 17 C 3.605134 3.644357 1.399408 3.683938 4.962428 18 C 3.693464 4.491480 5.958441 4.303651 2.230700 19 C 4.429942 4.461877 2.455606 4.808095 5.830642 20 C 4.771577 4.821245 2.445961 4.720403 6.207824 21 C 4.957109 2.547305 3.699335 6.183323 5.475994 22 C 3.931131 4.624816 6.233148 4.776632 2.450640 23 C 5.078212 5.124085 2.799863 5.176261 6.545795 24 C 4.961999 5.616391 7.104658 5.359506 3.596392 25 C 5.700855 3.498565 4.379923 6.649158 6.168018 26 C 6.190239 6.765945 8.401347 6.624936 4.742649 27 C 5.252115 5.859642 7.129826 5.425319 4.140207 28 C 7.385656 7.894926 9.512787 7.706238 5.992613 29 C 6.616482 7.131206 8.406850 6.698847 5.526817 30 C 7.577218 8.062500 9.523425 7.746219 6.329022 31 C 8.952985 9.384933 10.826699 9.054484 7.740158 32 H 1.091868 2.839852 2.640285 2.149336 2.105400 33 H 2.787879 1.090362 3.483979 4.153856 2.573364 34 H 2.802404 1.087607 2.835334 4.276023 3.174159 35 H 2.174633 4.216764 3.563420 1.088839 2.766310 36 H 2.179744 4.269470 2.715109 1.091477 3.454013 37 H 2.167068 4.724889 4.024151 1.092002 2.720340 38 H 3.240902 2.422108 2.782764 3.811464 3.773179 39 H 3.815452 3.858510 2.132929 3.739053 5.011173 40 H 5.127587 5.155288 3.429519 5.562122 6.456981 41 H 5.661116 5.717108 3.428875 5.442300 7.071345 42 H 5.150992 2.888266 3.968570 6.457920 5.677425 43 H 4.962890 5.501247 7.231468 5.813599 3.508396 44 H 6.550234 4.481220 5.195620 7.372176 6.997887 45 H 6.371617 6.947349 8.662562 6.919759 4.870111 46 H 4.608680 5.253074 6.290094 4.684045 3.738928 47 H 8.320700 8.799819 10.493698 8.672814 6.885937 48 H 7.080781 7.554317 8.658318 7.035391 6.156486 16 17 18 19 20 16 C 0.000000 17 C 2.368000 0.000000 18 C 6.670458 6.889774 0.000000 19 C 1.384794 2.784277 8.027461 0.000000 20 C 2.754296 1.392377 8.217146 2.424419 0.000000 21 C 3.940762 4.325555 6.858718 4.718589 5.047560 22 C 6.679301 7.353311 1.372424 8.027000 8.611196 23 C 2.363618 2.385137 8.690213 1.385416 1.384549 24 C 7.955340 7.881997 1.474335 9.305588 9.244520 25 C 5.130196 4.462159 7.241310 5.847107 5.252604 26 C 9.168817 9.241278 2.513636 10.531103 10.599436 27 C 8.167884 7.677682 2.491588 9.472610 9.046085 28 C 10.372221 10.245748 3.785496 11.728531 11.618321 29 C 9.496035 8.855544 3.771378 10.784952 10.215355 30 C 10.527642 10.081046 4.284604 11.852528 11.452220 31 C 11.877511 11.304436 5.713570 13.189242 12.667582 32 H 2.718952 3.881199 4.313276 3.952729 4.841891 33 H 4.176768 4.505096 3.651548 5.510894 5.769070 34 H 2.938078 4.111836 4.845210 4.207167 5.113057 35 H 4.533326 3.898876 4.134417 5.550372 5.030531 36 H 3.315422 3.068388 5.370863 4.097085 3.888675 37 H 4.491492 4.685523 4.303272 5.450367 5.612749 38 H 4.087482 2.940288 4.977927 5.149906 4.270938 39 H 3.348609 1.081412 6.707472 3.865659 2.144042 40 H 2.152998 3.865993 8.662736 1.081772 3.409072 41 H 3.836589 2.164298 8.993684 3.398678 1.082364 42 H 3.834662 4.775123 7.157626 4.530511 5.363471 43 H 7.595853 8.388407 2.215991 8.931479 9.632865 44 H 6.031543 5.047630 7.928496 6.659533 5.757663 45 H 9.285375 9.624080 2.743518 10.647531 10.954810 46 H 7.412761 6.724846 2.682775 8.674972 8.083018 47 H 11.299855 11.272356 4.657685 12.663602 12.642968 48 H 9.839167 8.942529 4.637414 11.076529 10.272199 21 22 23 24 25 21 C 0.000000 22 C 6.920125 0.000000 23 C 5.197162 8.878592 0.000000 24 C 7.843615 2.541899 9.856793 0.000000 25 C 2.100917 7.664223 5.872813 7.915864 0.000000 26 C 8.911707 3.030787 11.157350 1.404683 9.052277 27 C 7.977067 3.782115 9.834095 1.404480 7.692554 28 C 9.941508 4.414379 12.272568 2.428794 9.864545 29 C 9.110634 4.963381 11.078772 2.428652 8.629102 30 C 10.038926 5.226562 12.245213 2.810389 9.678414 31 C 11.260439 6.631322 13.522785 4.239365 10.747111 32 H 5.020246 4.217119 4.842073 5.697117 6.118592 33 H 3.207886 3.847023 6.161293 4.686941 3.867700 34 H 2.658013 4.669532 5.122454 6.109216 4.154415 35 H 6.451869 4.901361 5.729940 4.941189 6.583988 36 H 6.221892 5.797543 4.313285 6.426618 6.692019 37 H 7.063570 4.636762 5.924243 5.365836 7.659442 38 H 3.677710 5.711344 5.187781 5.672819 3.155862 39 H 4.643070 7.359129 3.367614 7.531922 4.313526 40 H 5.269645 8.511760 2.160527 10.004689 6.624032 41 H 5.796913 9.489849 2.143130 9.926375 5.687397 42 H 1.079107 7.016698 5.233251 8.259816 3.157621 43 H 7.654890 1.078188 9.845743 2.948260 8.461795 44 H 3.143515 8.465489 6.508283 8.456835 1.079247 45 H 9.087196 2.733766 11.390677 2.163955 9.454636 46 H 7.354893 4.050793 8.938348 2.147851 6.966962 47 H 10.805453 5.071462 13.258090 3.409608 10.787098 48 H 9.415379 5.903353 11.239959 3.409547 8.706551 26 27 28 29 30 26 C 0.000000 27 C 2.414484 0.000000 28 C 1.385710 2.789641 0.000000 29 C 2.788139 1.387145 2.425250 0.000000 30 C 2.415358 2.416148 1.403987 1.402414 0.000000 31 C 3.721572 3.723698 2.455005 2.455722 1.428977 32 H 6.813723 6.161792 8.085256 7.542500 8.412440 33 H 5.786114 4.984061 6.890154 6.229994 7.089226 34 H 7.151234 6.555297 8.368937 7.864784 8.692529 35 H 6.268082 4.752952 7.215469 5.941048 7.082544 36 H 7.708375 6.420238 8.775658 7.664325 8.764310 37 H 6.507774 5.586678 7.612343 6.838484 7.764489 38 H 7.010228 5.319226 7.868503 6.401894 7.610461 39 H 8.921418 7.148729 9.818913 8.234773 9.520180 40 H 11.170034 10.281312 12.416130 11.620618 12.631024 41 H 11.306791 9.599350 12.254597 10.692990 11.982382 42 H 9.262418 8.552193 10.372470 9.742036 10.598452 43 H 2.922582 4.322062 4.257087 5.321008 5.302371 44 H 9.588736 8.082467 10.286162 8.893273 9.973009 45 H 1.082984 3.402885 2.128867 3.870987 3.389087 46 H 3.392478 1.081588 3.871197 2.144846 3.398180 47 H 2.145834 3.872528 1.082897 3.406332 2.157579 48 H 3.871185 2.146816 3.406507 1.083050 2.155936 31 32 33 34 35 31 C 0.000000 32 H 9.814047 0.000000 33 H 8.408250 3.244466 0.000000 34 H 10.052835 2.651555 1.773536 0.000000 35 H 8.326519 3.058601 4.277313 4.785772 0.000000 36 H 10.047309 2.496162 4.725113 4.563425 1.774044 37 H 9.076160 2.469007 4.849484 4.916940 1.771559 38 H 8.779252 4.056797 2.618262 3.470259 3.514527 39 H 10.674835 4.356536 4.534050 4.558294 3.641093 40 H 13.994358 4.464708 6.193086 4.700510 6.401643 41 H 13.136482 5.826551 6.615867 6.102323 5.605684 42 H 11.866145 4.986047 3.601873 2.563592 6.884542 43 H 6.636223 5.147882 4.688155 5.449587 5.955015 44 H 10.942180 7.052610 4.759037 5.205173 7.186413 45 H 4.581959 6.839713 5.985898 7.173014 6.722677 46 H 4.597839 5.606308 4.493203 6.047295 3.912031 47 H 2.675869 8.957432 7.777988 9.208359 8.228059 48 H 2.677166 8.074481 6.717018 8.382229 6.162792 36 37 38 39 40 36 H 0.000000 37 H 1.768971 0.000000 38 H 4.025894 4.841703 0.000000 39 H 3.267222 4.800033 2.425944 0.000000 40 H 4.877189 6.067462 6.131383 4.947357 0.000000 41 H 4.576249 6.338193 4.807338 2.492259 4.296174 42 H 6.472766 7.241446 4.504610 5.283244 4.874166 43 H 6.828508 5.594155 6.704926 8.415208 9.348242 44 H 7.392891 8.411727 3.688598 4.733147 7.472334 45 H 8.005635 6.707017 7.533533 9.415685 11.196891 46 H 5.608537 4.995483 4.406179 6.138566 9.537612 47 H 9.752522 8.516290 8.898595 10.872626 13.312378 48 H 7.919990 7.260594 6.484967 8.215249 11.971006 41 42 43 44 45 41 H 0.000000 42 H 6.203804 0.000000 43 H 10.530465 7.683021 0.000000 44 H 6.012926 4.170959 9.261754 0.000000 45 H 11.732681 9.317643 2.264543 10.073919 0.000000 46 H 8.589161 7.991959 4.796302 7.334725 4.296191 47 H 13.301172 11.190544 4.704342 11.214514 2.450479 48 H 10.647438 10.134308 6.340424 8.851336 4.954007 46 47 48 46 H 0.000000 47 H 4.954087 0.000000 48 H 2.474996 4.300945 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): 0.2670605 0.0620960 0.0587949 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 3073.3847775939 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-110302.chk" B after Tr= 0.008911 -0.010476 -0.009249 Rot= 1.000000 0.000577 0.000175 -0.000668 Ang= 0.10 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= 42457932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3021. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3175 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3070. Iteration 1 A^-1*A deviation from orthogonality is 3.54D-15 for 1637 726. Error on total polarization charges = 0.01251 SCF Done: E(RB3LYP) = -1795.81479410 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000067026 -0.000022092 -0.000179750 2 9 -0.000458535 0.001121958 0.000109250 3 9 -0.000777848 -0.000164961 -0.000176137 4 8 0.000203803 -0.001697863 0.000139125 5 7 -0.000464387 0.000383142 0.000225632 6 7 0.000500307 0.000236432 -0.000246687 7 7 -0.000267935 0.000128768 -0.000413910 8 7 -0.000567122 0.001038283 0.000171131 9 7 0.000122791 0.000032532 -0.000073164 10 6 0.000154335 -0.000932095 -0.000505060 11 6 -0.000038312 0.000251160 0.000280724 12 6 0.000400331 -0.000493241 -0.000524086 13 6 -0.000073546 0.000101550 -0.000089042 14 6 0.000110608 0.000288008 0.000021885 15 6 -0.000241286 0.000059792 0.000120604 16 6 0.000067476 -0.000002760 0.000401886 17 6 0.000137099 0.000476767 0.000545212 18 6 -0.000121707 -0.000167139 -0.000253917 19 6 -0.000329777 0.000012568 -0.000092597 20 6 -0.000483968 -0.000015981 -0.000117599 21 6 0.000485855 -0.000278784 -0.000881589 22 6 -0.000145756 0.000022325 0.000186696 23 6 0.001186622 0.000249748 0.000244705 24 6 -0.000224708 0.000055383 -0.000171371 25 6 -0.000297891 -0.000726255 0.001120630 26 6 -0.000004664 -0.000009508 0.000039800 27 6 -0.000118049 -0.000222549 0.000441052 28 6 0.000129385 0.000057805 -0.000098590 29 6 0.000149937 0.000081479 -0.000116018 30 6 -0.000011542 -0.000028878 0.000069611 31 6 -0.000091671 -0.000018888 0.000060467 32 1 0.000748462 0.000093489 -0.000424752 33 1 -0.000007755 0.000009280 0.000209760 34 1 -0.000429071 -0.000299620 0.000359911 35 1 0.000036609 -0.000028342 -0.000215787 36 1 0.000045867 0.000001996 -0.000044972 37 1 0.000060244 -0.000002402 -0.000019547 38 1 0.000880981 0.000798454 0.000199742 39 1 -0.000225374 -0.000393605 -0.000240029 40 1 0.000043674 -0.000047770 -0.000020376 41 1 0.000082289 0.000004997 0.000024975 42 1 -0.000033530 0.000068904 -0.000076553 43 1 -0.000092880 0.000017869 0.000014655 44 1 -0.000037942 -0.000074830 0.000079164 45 1 0.000022788 0.000027609 -0.000061559 46 1 -0.000042354 0.000037024 -0.000063650 47 1 -0.000032950 -0.000001256 -0.000020467 48 1 -0.000015927 -0.000028500 0.000060594 ------------------------------------------------------------------- Cartesian Forces: Max 0.001697863 RMS 0.000363066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002295680 RMS 0.000450904 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= 1.95D-04 DEPred=-1.64D-04 R=-1.19D+00 Trust test=-1.19D+00 RLast= 2.57D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00212 0.00230 0.00251 0.00618 0.00705 Eigenvalues --- 0.00933 0.01108 0.01164 0.01344 0.01564 Eigenvalues --- 0.01598 0.01642 0.01695 0.01695 0.01753 Eigenvalues --- 0.01926 0.02042 0.02053 0.02113 0.02119 Eigenvalues --- 0.02136 0.02141 0.02155 0.02156 0.02162 Eigenvalues --- 0.02186 0.02195 0.02199 0.02227 0.02238 Eigenvalues --- 0.02279 0.02284 0.02287 0.02337 0.02441 Eigenvalues --- 0.02476 0.02493 0.02538 0.03552 0.04523 Eigenvalues --- 0.04808 0.04944 0.05381 0.05501 0.05624 Eigenvalues --- 0.05773 0.06288 0.06965 0.09380 0.12764 Eigenvalues --- 0.15046 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.16990 Eigenvalues --- 0.17064 0.18351 0.18706 0.21592 0.22024 Eigenvalues --- 0.22327 0.22637 0.23183 0.23583 0.23688 Eigenvalues --- 0.23914 0.23996 0.24540 0.24638 0.24988 Eigenvalues --- 0.24996 0.24997 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25649 0.26338 0.27329 0.28235 Eigenvalues --- 0.28476 0.28613 0.31218 0.32250 0.34506 Eigenvalues --- 0.34569 0.34630 0.34743 0.34951 0.35113 Eigenvalues --- 0.35257 0.35589 0.35623 0.35637 0.35720 Eigenvalues --- 0.35746 0.35792 0.35802 0.36079 0.36106 Eigenvalues --- 0.36230 0.37301 0.40877 0.41387 0.42116 Eigenvalues --- 0.42504 0.42798 0.43143 0.44851 0.45108 Eigenvalues --- 0.46387 0.46417 0.46725 0.46944 0.47349 Eigenvalues --- 0.47617 0.47903 0.48199 0.48463 0.50498 Eigenvalues --- 0.51430 0.52574 0.53323 0.54072 0.56828 Eigenvalues --- 0.60582 0.65536 1.30238 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-6.21328270D-04. DidBck=T Rises=T En-DIIS coefs: 0.40584 0.59416 Iteration 1 RMS(Cart)= 0.05453108 RMS(Int)= 0.00097637 Iteration 2 RMS(Cart)= 0.00167779 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000211 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33679 -0.00018 0.00107 -0.00203 -0.00097 3.33582 R2 3.25748 -0.00021 0.00108 -0.00207 -0.00099 3.25649 R3 2.58273 -0.00026 0.00052 -0.00105 -0.00053 2.58219 R4 2.55602 0.00081 -0.00218 0.00423 0.00205 2.55807 R5 2.67572 -0.00008 -0.00196 0.00335 0.00139 2.67711 R6 1.84086 0.00063 -0.00001 0.00038 0.00037 1.84123 R7 2.57144 -0.00025 -0.00106 0.00170 0.00064 2.57208 R8 2.75514 0.00095 -0.00053 0.00169 0.00116 2.75630 R9 2.54638 -0.00003 0.00165 -0.00287 -0.00123 2.54516 R10 2.44773 0.00033 -0.00121 0.00224 0.00104 2.44876 R11 2.61278 -0.00021 -0.00114 0.00185 0.00071 2.61349 R12 2.50257 0.00026 0.00063 -0.00097 -0.00034 2.50223 R13 2.50177 -0.00005 -0.00208 0.00357 0.00149 2.50326 R14 2.56533 -0.00043 -0.00103 0.00154 0.00051 2.56584 R15 2.18525 0.00015 -0.00038 0.00069 0.00031 2.18557 R16 2.97555 -0.00045 -0.00087 0.00099 0.00012 2.97567 R17 2.93714 -0.00008 -0.00060 0.00096 0.00036 2.93750 R18 2.91763 0.00044 -0.00021 0.00083 0.00062 2.91826 R19 2.90860 0.00005 -0.00029 0.00056 0.00026 2.90886 R20 2.85702 -0.00023 -0.00077 0.00110 0.00034 2.85736 R21 2.06333 -0.00077 0.00061 -0.00173 -0.00112 2.06221 R22 2.06049 0.00002 0.00026 -0.00042 -0.00017 2.06032 R23 2.05528 0.00058 0.00051 -0.00040 0.00012 2.05540 R24 2.63606 0.00032 -0.00028 0.00070 0.00042 2.63648 R25 2.64450 0.00002 -0.00036 0.00064 0.00028 2.64478 R26 2.05761 0.00017 -0.00003 0.00019 0.00016 2.05777 R27 2.06259 -0.00003 0.00012 -0.00023 -0.00011 2.06248 R28 2.06358 0.00002 0.00016 -0.00027 -0.00010 2.06348 R29 2.61688 0.00012 0.00008 -0.00007 0.00001 2.61689 R30 2.63121 0.00018 -0.00004 0.00017 0.00014 2.63135 R31 2.04357 -0.00011 0.00019 -0.00043 -0.00024 2.04334 R32 2.59350 0.00018 0.00023 -0.00030 -0.00007 2.59344 R33 2.78609 -0.00014 -0.00025 0.00032 0.00007 2.78616 R34 2.61806 -0.00021 0.00015 -0.00041 -0.00025 2.61780 R35 2.04425 -0.00002 -0.00011 0.00017 0.00006 2.04431 R36 2.61642 -0.00026 0.00014 -0.00042 -0.00028 2.61614 R37 2.04537 -0.00005 -0.00009 0.00011 0.00002 2.04539 R38 2.03922 -0.00007 0.00018 -0.00038 -0.00020 2.03902 R39 2.03748 -0.00005 -0.00015 0.00023 0.00007 2.03755 R40 2.65447 0.00009 -0.00074 0.00135 0.00061 2.65507 R41 2.65408 -0.00031 -0.00101 0.00154 0.00053 2.65462 R42 2.03948 -0.00011 -0.00017 0.00021 0.00004 2.03952 R43 2.61861 0.00012 0.00024 -0.00035 -0.00010 2.61851 R44 2.04654 -0.00007 0.00032 -0.00061 -0.00029 2.04625 R45 2.62132 0.00017 0.00032 -0.00045 -0.00013 2.62119 R46 2.04391 0.00007 0.00042 -0.00067 -0.00025 2.04366 R47 2.65315 -0.00010 -0.00067 0.00110 0.00043 2.65358 R48 2.04638 -0.00004 0.00009 -0.00018 -0.00009 2.04628 R49 2.65018 -0.00002 -0.00047 0.00080 0.00033 2.65051 R50 2.04667 -0.00007 0.00005 -0.00014 -0.00009 2.04657 R51 2.70038 0.00004 0.00090 -0.00153 -0.00063 2.69974 A1 1.55705 -0.00001 -0.00109 0.00187 0.00078 1.55783 A2 1.89284 0.00064 0.00035 0.00059 0.00095 1.89378 A3 2.10249 0.00151 0.00010 0.00165 0.00175 2.10424 A4 1.90450 -0.00035 -0.00053 0.00049 -0.00004 1.90446 A5 2.27619 -0.00117 0.00043 -0.00214 -0.00171 2.27448 A6 1.96832 -0.00023 0.00041 -0.00095 -0.00055 1.96777 A7 1.79833 -0.00038 -0.00195 0.00292 0.00097 1.79930 A8 1.80049 -0.00100 -0.00254 0.00308 0.00055 1.80103 A9 1.87425 -0.00193 -0.00214 0.00001 -0.00213 1.87212 A10 1.90228 0.00144 0.00057 0.00141 0.00198 1.90426 A11 1.92408 0.00067 0.00160 -0.00046 0.00113 1.92521 A12 1.92247 0.00021 -0.00008 -0.00029 -0.00036 1.92211 A13 1.90268 0.00192 0.00063 0.00246 0.00308 1.90576 A14 1.93708 -0.00230 -0.00062 -0.00303 -0.00365 1.93343 A15 1.94734 -0.00021 -0.00154 0.00202 0.00049 1.94782 A16 1.98206 -0.00017 -0.00196 0.00250 0.00054 1.98260 A17 1.85283 0.00034 0.00132 -0.00059 0.00072 1.85355 A18 1.92101 0.00012 -0.00102 0.00125 0.00023 1.92124 A19 1.89115 0.00006 0.00274 -0.00395 -0.00121 1.88994 A20 1.86418 -0.00012 0.00092 -0.00185 -0.00093 1.86325 A21 1.96115 0.00108 0.00019 0.00120 0.00138 1.96253 A22 1.88515 0.00027 0.00224 -0.00074 0.00150 1.88665 A23 1.87543 -0.00091 -0.00095 -0.00209 -0.00303 1.87240 A24 1.89216 -0.00007 -0.00120 0.00392 0.00272 1.89488 A25 1.94537 -0.00050 -0.00092 -0.00095 -0.00188 1.94350 A26 1.90307 0.00015 0.00079 -0.00148 -0.00069 1.90238 A27 2.15396 -0.00016 0.00032 -0.00072 -0.00041 2.15355 A28 2.10687 0.00041 -0.00032 0.00107 0.00074 2.10761 A29 2.02223 -0.00024 0.00001 -0.00024 -0.00023 2.02200 A30 1.92878 0.00018 -0.00232 0.00434 0.00202 1.93080 A31 1.93312 0.00003 0.00028 -0.00043 -0.00015 1.93298 A32 1.91511 -0.00001 0.00078 -0.00136 -0.00058 1.91453 A33 1.90085 -0.00012 0.00042 -0.00099 -0.00057 1.90029 A34 1.89627 -0.00008 0.00038 -0.00080 -0.00042 1.89584 A35 1.88886 -0.00000 0.00052 -0.00088 -0.00036 1.88849 A36 1.97619 0.00013 0.00056 -0.00080 -0.00024 1.97595 A37 2.10309 -0.00029 0.00044 -0.00111 -0.00067 2.10241 A38 2.20330 0.00016 -0.00089 0.00173 0.00084 2.20414 A39 2.08471 0.00011 -0.00020 0.00047 0.00026 2.08497 A40 2.03236 -0.00015 0.00024 -0.00060 -0.00037 2.03199 A41 2.16611 0.00005 -0.00003 0.00014 0.00011 2.16622 A42 2.13554 0.00012 -0.00020 0.00050 0.00030 2.13584 A43 2.05973 0.00028 -0.00150 0.00313 0.00163 2.06137 A44 2.08790 -0.00039 0.00169 -0.00364 -0.00195 2.08594 A45 1.99583 0.00010 -0.00022 0.00049 0.00027 1.99610 A46 2.08046 -0.00021 -0.00211 0.00341 0.00130 2.08176 A47 2.20689 0.00011 0.00232 -0.00389 -0.00157 2.20532 A48 2.04428 -0.00002 0.00053 -0.00097 -0.00044 2.04385 A49 2.11357 -0.00001 0.00015 -0.00027 -0.00012 2.11345 A50 2.12533 0.00003 -0.00068 0.00124 0.00056 2.12588 A51 2.06628 -0.00003 0.00077 -0.00142 -0.00065 2.06563 A52 2.12022 -0.00005 0.00051 -0.00097 -0.00046 2.11976 A53 2.09668 0.00009 -0.00128 0.00239 0.00111 2.09779 A54 1.92568 0.00085 0.00194 -0.00228 -0.00034 1.92535 A55 2.14730 -0.00035 -0.00044 0.00035 -0.00008 2.14722 A56 2.21018 -0.00050 -0.00150 0.00191 0.00041 2.21060 A57 1.92735 0.00001 0.00034 -0.00061 -0.00027 1.92708 A58 2.10343 -0.00008 0.00012 -0.00034 -0.00022 2.10321 A59 2.25240 0.00007 -0.00046 0.00095 0.00049 2.25289 A60 2.06724 -0.00008 0.00041 -0.00078 -0.00037 2.06687 A61 2.08403 -0.00006 0.00067 -0.00122 -0.00055 2.08348 A62 2.13192 0.00013 -0.00108 0.00200 0.00092 2.13284 A63 2.12267 0.00022 0.00203 -0.00325 -0.00122 2.12145 A64 2.09192 -0.00016 -0.00186 0.00304 0.00118 2.09310 A65 2.06859 -0.00006 -0.00017 0.00021 0.00004 2.06863 A66 1.99575 0.00087 0.00308 -0.00422 -0.00114 1.99462 A67 2.12752 -0.00041 -0.00128 0.00171 0.00043 2.12795 A68 2.15990 -0.00046 -0.00180 0.00251 0.00071 2.16061 A69 2.11206 0.00004 0.00010 -0.00013 -0.00002 2.11203 A70 2.10027 0.00000 -0.00044 0.00078 0.00034 2.10061 A71 2.07083 -0.00004 0.00033 -0.00064 -0.00031 2.07052 A72 2.11029 0.00006 -0.00049 0.00091 0.00043 2.11072 A73 2.07617 0.00001 -0.00165 0.00290 0.00125 2.07742 A74 2.09672 -0.00007 0.00213 -0.00381 -0.00168 2.09505 A75 2.09353 -0.00001 0.00081 -0.00141 -0.00060 2.09293 A76 2.09870 0.00000 0.00080 -0.00138 -0.00059 2.09811 A77 2.09096 0.00001 -0.00161 0.00280 0.00119 2.09214 A78 2.09483 0.00002 0.00138 -0.00238 -0.00099 2.09384 A79 2.09797 -0.00003 0.00019 -0.00037 -0.00018 2.09780 A80 2.09038 0.00000 -0.00158 0.00275 0.00117 2.09155 A81 2.08706 -0.00005 -0.00164 0.00279 0.00115 2.08821 A82 2.09659 0.00004 0.00060 -0.00099 -0.00040 2.09620 A83 2.09953 0.00001 0.00105 -0.00180 -0.00075 2.09878 A84 3.14010 0.00003 0.00008 0.00035 0.00043 3.14053 A85 3.14068 0.00002 0.00029 -0.00013 0.00017 3.14084 D1 0.00815 0.00004 0.00035 0.00012 0.00046 0.00861 D2 3.11473 0.00005 0.00354 -0.00514 -0.00160 3.11313 D3 -0.00502 -0.00006 -0.00106 0.00080 -0.00027 -0.00529 D4 3.13271 -0.00004 -0.00069 0.00054 -0.00015 3.13256 D5 -2.75735 0.00110 0.01141 -0.00699 0.00442 -2.75293 D6 -0.67502 0.00104 0.01041 -0.00655 0.00386 -0.67116 D7 1.45511 -0.00045 0.01104 -0.00970 0.00134 1.45644 D8 3.13561 0.00006 -0.00021 0.00088 0.00068 3.13629 D9 -0.00395 0.00013 0.00192 -0.00140 0.00053 -0.00343 D10 -1.02406 -0.00034 0.00100 -0.00266 -0.00166 -1.02573 D11 1.06219 0.00040 0.00110 0.00245 0.00355 1.06574 D12 3.11299 0.00024 0.00269 -0.00078 0.00191 3.11491 D13 2.11501 -0.00043 -0.00165 0.00018 -0.00147 2.11354 D14 -2.08192 0.00031 -0.00155 0.00529 0.00374 -2.07818 D15 -0.03112 0.00014 0.00004 0.00206 0.00211 -0.02901 D16 0.00041 -0.00017 -0.00206 0.00119 -0.00087 -0.00046 D17 -3.13632 -0.00006 -0.00215 0.00270 0.00055 -3.13577 D18 -3.13889 -0.00009 0.00036 -0.00141 -0.00104 -3.13993 D19 0.00757 0.00002 0.00027 0.00010 0.00038 0.00795 D20 -0.00891 -0.00001 0.00048 -0.00099 -0.00052 -0.00942 D21 -3.11309 -0.00001 -0.00297 0.00470 0.00173 -3.11136 D22 0.00500 -0.00004 -0.00135 0.00167 0.00031 0.00532 D23 -3.13433 0.00001 0.00003 0.00025 0.00029 -3.13404 D24 0.00635 -0.00005 -0.00122 0.00118 -0.00003 0.00632 D25 -3.14001 -0.00003 -0.00122 0.00167 0.00045 -3.13956 D26 0.00324 0.00013 0.00121 -0.00042 0.00079 0.00404 D27 3.13976 0.00001 0.00131 -0.00201 -0.00070 3.13906 D28 -0.00616 -0.00004 0.00004 -0.00050 -0.00047 -0.00663 D29 3.14030 -0.00007 0.00004 -0.00100 -0.00096 3.13934 D30 -0.91592 0.00014 0.02378 -0.02943 -0.00565 -0.92157 D31 1.26742 0.00000 0.01963 -0.02414 -0.00451 1.26291 D32 -2.97276 -0.00003 0.02052 -0.02541 -0.00488 -2.97765 D33 -2.98527 -0.00057 0.02439 -0.03096 -0.00657 -2.99184 D34 -0.80193 -0.00070 0.02025 -0.02568 -0.00543 -0.80736 D35 1.24108 -0.00073 0.02113 -0.02694 -0.00581 1.23527 D36 1.16855 0.00091 0.02480 -0.02861 -0.00381 1.16474 D37 -2.93129 0.00077 0.02066 -0.02332 -0.00267 -2.93396 D38 -0.88829 0.00074 0.02155 -0.02459 -0.00304 -0.89133 D39 1.10995 0.00158 0.02751 0.00931 0.03682 1.14678 D40 -0.97221 0.00063 0.02540 0.00691 0.03231 -0.93990 D41 -3.06694 0.00080 0.02577 0.00678 0.03255 -3.03439 D42 -3.12116 0.00021 0.02521 0.01000 0.03521 -3.08595 D43 1.07986 -0.00073 0.02310 0.00759 0.03069 1.11055 D44 -1.01486 -0.00057 0.02347 0.00747 0.03093 -0.98393 D45 -1.01229 0.00126 0.02554 0.01090 0.03644 -0.97585 D46 -3.09446 0.00031 0.02343 0.00850 0.03193 -3.06254 D47 1.09400 0.00048 0.02379 0.00837 0.03217 1.12617 D48 3.12747 0.00064 0.04561 0.03138 0.07699 -3.07872 D49 0.00351 0.00019 0.04465 0.02340 0.06806 0.07157 D50 1.07422 0.00144 0.04691 0.03017 0.07708 1.15130 D51 -2.04974 0.00099 0.04595 0.02219 0.06814 -1.98160 D52 -1.04628 0.00138 0.04699 0.03084 0.07783 -0.96845 D53 2.11294 0.00093 0.04603 0.02287 0.06890 2.18184 D54 1.13288 -0.00023 -0.00468 0.00469 0.00001 1.13289 D55 -0.97527 -0.00021 -0.00386 0.00333 -0.00053 -0.97580 D56 -3.05956 -0.00022 -0.00518 0.00556 0.00038 -3.05918 D57 -1.08403 0.00006 -0.00018 -0.00108 -0.00126 -1.08529 D58 3.09100 0.00007 0.00064 -0.00244 -0.00179 3.08920 D59 1.00671 0.00007 -0.00068 -0.00021 -0.00088 1.00583 D60 -3.11665 0.00010 -0.00229 0.00271 0.00042 -3.11622 D61 1.05838 0.00011 -0.00147 0.00135 -0.00011 1.05827 D62 -1.02590 0.00011 -0.00279 0.00358 0.00080 -1.02511 D63 1.92623 0.00018 -0.00033 0.00128 0.00095 1.92718 D64 -1.25526 0.00018 0.00334 -0.00478 -0.00144 -1.25670 D65 -2.15957 -0.00014 -0.00468 0.00688 0.00220 -2.15737 D66 0.94212 -0.00013 -0.00100 0.00082 -0.00018 0.94194 D67 -0.11014 -0.00006 -0.00144 0.00179 0.00035 -0.10979 D68 2.99155 -0.00006 0.00223 -0.00426 -0.00203 2.98953 D69 0.00814 0.00050 0.00315 -0.00096 0.00219 0.01034 D70 -3.13029 -0.00018 0.00000 -0.00428 -0.00427 -3.13457 D71 3.13290 0.00093 0.00407 0.00667 0.01073 -3.13956 D72 -0.00554 0.00025 0.00092 0.00335 0.00427 -0.00127 D73 3.13070 0.00012 -0.00034 0.00391 0.00357 3.13427 D74 -0.00427 0.00040 0.00145 0.00502 0.00648 0.00221 D75 0.00546 -0.00030 -0.00123 -0.00349 -0.00472 0.00074 D76 -3.12951 -0.00001 0.00056 -0.00237 -0.00181 -3.13132 D77 -3.13625 -0.00070 -0.00313 -0.00433 -0.00746 3.13947 D78 0.00536 -0.00058 -0.00258 -0.00342 -0.00600 -0.00064 D79 0.00227 -0.00004 -0.00006 -0.00110 -0.00117 0.00110 D80 -3.13930 0.00008 0.00048 -0.00019 0.00029 -3.13901 D81 -0.00224 0.00014 0.00070 0.00145 0.00215 -0.00009 D82 3.14092 0.00016 0.00055 0.00169 0.00223 -3.14003 D83 3.13262 -0.00015 -0.00114 0.00034 -0.00079 3.13183 D84 -0.00740 -0.00013 -0.00129 0.00058 -0.00071 -0.00811 D85 0.00131 0.00007 0.00158 -0.00154 0.00004 0.00135 D86 -3.13600 0.00004 0.00117 -0.00126 -0.00009 -3.13609 D87 3.14045 0.00001 0.00007 0.00001 0.00007 3.14053 D88 0.00314 -0.00001 -0.00035 0.00029 -0.00005 0.00309 D89 -3.02110 -0.00004 0.00024 -0.00114 -0.00090 -3.02200 D90 0.12200 -0.00004 0.00007 -0.00087 -0.00081 0.12119 D91 0.12305 0.00002 0.00182 -0.00276 -0.00094 0.12211 D92 -3.01704 0.00002 0.00164 -0.00249 -0.00084 -3.01788 D93 -3.14141 -0.00001 -0.00023 0.00040 0.00017 -3.14124 D94 0.00138 -0.00013 -0.00054 -0.00120 -0.00174 -0.00036 D95 0.00016 -0.00013 -0.00078 -0.00052 -0.00130 -0.00114 D96 -3.14024 -0.00026 -0.00109 -0.00212 -0.00321 3.13974 D97 3.14143 -0.00004 -0.00008 -0.00059 -0.00066 3.14076 D98 -0.00137 0.00009 0.00023 0.00103 0.00126 -0.00011 D99 -0.00171 -0.00006 0.00008 -0.00083 -0.00075 -0.00246 D100 3.13867 0.00007 0.00039 0.00078 0.00118 3.13985 D101 -3.13501 -0.00000 0.00006 -0.00013 -0.00007 -3.13508 D102 0.01492 -0.00000 0.00068 -0.00119 -0.00051 0.01441 D103 0.00509 -0.00000 0.00023 -0.00040 -0.00016 0.00493 D104 -3.12817 0.00000 0.00085 -0.00145 -0.00060 -3.12876 D105 3.13593 -0.00000 -0.00020 0.00033 0.00014 3.13607 D106 -0.00492 0.00001 -0.00035 0.00074 0.00039 -0.00453 D107 -0.00420 -0.00000 -0.00037 0.00060 0.00023 -0.00397 D108 3.13814 0.00001 -0.00052 0.00100 0.00048 3.13862 D109 -0.00258 0.00000 -0.00000 0.00002 0.00001 -0.00256 D110 -3.13995 0.00000 0.00027 -0.00042 -0.00015 -3.14010 D111 3.13082 0.00000 -0.00062 0.00106 0.00044 3.13126 D112 -0.00655 0.00000 -0.00035 0.00062 0.00028 -0.00628 D113 0.00081 0.00000 0.00028 -0.00042 -0.00014 0.00067 D114 -3.13972 0.00000 -0.00004 0.00008 0.00003 -3.13969 D115 -3.14154 -0.00001 0.00043 -0.00082 -0.00039 3.14125 D116 0.00112 -0.00001 0.00011 -0.00033 -0.00022 0.00090 D117 -0.00092 0.00000 -0.00010 0.00017 0.00008 -0.00084 D118 3.14152 0.00000 0.00026 -0.00040 -0.00013 3.14139 D119 3.13647 -0.00000 -0.00036 0.00060 0.00024 3.13671 D120 -0.00427 0.00000 0.00000 0.00003 0.00003 -0.00424 D121 0.00179 -0.00000 -0.00004 0.00003 -0.00001 0.00178 D122 -3.14065 -0.00001 -0.00040 0.00060 0.00020 -3.14045 D123 -3.14086 0.00000 0.00028 -0.00047 -0.00019 -3.14105 D124 -0.00011 -0.00000 -0.00008 0.00010 0.00002 -0.00009 Item Value Threshold Converged? Maximum Force 0.002296 0.000450 NO RMS Force 0.000451 0.000300 NO Maximum Displacement 0.344949 0.001800 NO RMS Displacement 0.054816 0.001200 NO Predicted change in Energy=-3.233408D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755639 -1.706130 2.566921 2 9 0 -3.599963 -1.076123 1.765861 3 9 0 -7.049207 -1.208472 -1.411329 4 8 0 -0.913560 0.296173 -1.299804 5 7 0 -2.145538 2.083186 0.711152 6 7 0 1.561111 -1.014440 0.227845 7 7 0 -1.817916 2.819535 -0.385668 8 7 0 -3.476210 3.825124 0.760840 9 7 0 8.703106 0.926047 -1.631124 10 6 0 -1.584541 -0.199460 -0.154781 11 6 0 -0.887189 -1.553173 0.246102 12 6 0 -1.451630 0.833091 0.999566 13 6 0 -3.069864 -0.470187 -0.479288 14 6 0 -0.811157 -2.525805 -0.944556 15 6 0 0.484554 -1.370129 0.855287 16 6 0 -3.998492 -0.894629 0.471494 17 6 0 -3.559672 -0.306387 -1.780064 18 6 0 2.670614 -0.970165 1.052303 19 6 0 -5.331396 -1.149418 0.195589 20 6 0 -4.890033 -0.549164 -2.111898 21 6 0 -3.137330 2.703441 1.378690 22 6 0 2.420469 -1.313706 2.357239 23 6 0 -5.751255 -0.967404 -1.111926 24 6 0 3.973120 -0.572281 0.487559 25 6 0 -2.646257 3.850042 -0.313469 26 6 0 5.155501 -0.646678 1.242859 27 6 0 4.050063 -0.103947 -0.834598 28 6 0 6.372622 -0.262553 0.703318 29 6 0 5.263400 0.282074 -1.384855 30 6 0 6.435801 0.206686 -0.618666 31 6 0 7.688519 0.604016 -1.178884 32 1 0 -1.515940 -2.003175 1.016203 33 1 0 -0.394660 1.058021 1.144196 34 1 0 -1.861053 0.443235 1.928763 35 1 0 -0.169809 -2.124206 -1.727595 36 1 0 -1.804090 -2.707176 -1.359746 37 1 0 -0.400167 -3.481660 -0.613230 38 1 0 -1.067371 1.256603 -1.356831 39 1 0 -2.868632 0.012224 -2.548264 40 1 0 -6.010380 -1.474871 0.972354 41 1 0 -5.252635 -0.418991 -3.123389 42 1 0 -3.566379 2.314530 2.289137 43 1 0 3.101884 -1.355144 3.191823 44 1 0 -2.644870 4.636248 -1.052858 45 1 0 5.132219 -1.014492 2.261039 46 1 0 3.145356 -0.045981 -1.424251 47 1 0 7.276187 -0.326542 1.296641 48 1 0 5.308632 0.643028 -2.404931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.473239 0.000000 3 F 8.774380 4.691412 0.000000 4 O 4.663369 4.300961 6.318430 0.000000 5 N 5.120510 3.634419 6.275819 2.958906 0.000000 6 N 2.568754 5.385720 8.767104 3.189893 4.854700 7 N 5.985199 4.793842 6.681558 2.832112 1.361088 8 N 7.194807 5.004759 6.543830 4.823580 2.192603 9 N 9.365584 12.919508 15.897794 9.642966 11.158777 10 C 3.892834 2.918789 5.697332 1.416667 2.505001 11 C 2.847539 3.145852 6.390334 2.410519 3.875928 12 C 3.711641 2.974499 6.427539 2.421756 1.458571 13 C 5.043948 2.385133 4.153183 2.431091 2.965003 14 C 3.931563 4.150347 6.392692 2.846094 5.075898 15 C 1.765240 4.195100 7.869005 3.061978 4.343218 16 C 5.258432 1.366438 3.598663 3.751308 3.515431 17 C 6.283109 3.628733 3.623062 2.756018 3.730414 18 C 2.550067 6.311935 10.030015 4.470160 5.712675 19 C 6.556305 2.338587 2.352987 4.882951 4.567847 20 C 7.423175 4.120557 2.363792 4.145652 4.736151 21 C 6.000951 3.827406 6.195970 4.232543 1.346839 22 C 1.723259 6.054071 10.192544 5.203982 5.924264 23 C 7.511278 3.594654 1.353675 5.003520 5.062697 24 C 3.995190 7.696720 11.202777 5.275275 6.673790 25 C 7.123243 5.431415 6.795574 4.074933 2.102938 26 C 4.715333 8.781577 12.502609 6.647376 7.812813 27 C 4.999055 8.138207 11.168993 5.001407 6.749694 28 C 6.091587 10.061975 13.620279 7.577145 8.835248 29 C 6.315805 9.504257 12.402529 6.177562 7.907566 30 C 6.787568 10.394620 13.582210 7.381400 8.884202 31 C 8.211739 11.786611 14.850579 8.608435 10.122690 32 H 2.766411 2.400951 6.094383 3.318697 4.145817 33 H 3.314794 3.900641 7.480019 2.612050 2.074624 34 H 3.445880 2.314906 6.387589 3.367940 2.062268 35 H 4.412948 5.006862 6.947281 2.567958 5.249108 36 H 4.793017 3.956629 5.455275 3.133168 5.229988 37 H 3.821224 4.656756 7.072064 3.873885 5.980621 38 H 5.243757 4.648316 6.470079 0.974339 2.474315 39 H 6.500246 4.508994 4.501103 2.337004 3.928809 40 H 6.955223 2.568806 2.613824 5.854645 5.259752 41 H 8.374706 5.202684 2.604247 4.760724 5.533411 42 H 5.909544 3.430959 6.183452 4.898133 2.135965 43 H 2.453275 6.857548 11.146980 6.247028 6.746205 44 H 8.055558 6.441162 7.327171 4.679173 3.143117 45 H 4.441439 8.746427 12.724427 7.137849 8.059994 46 H 4.939261 7.532419 10.260637 4.075213 6.089898 47 H 6.784867 10.912043 14.605746 8.614016 9.742612 48 H 7.139160 9.985692 12.535210 6.329083 8.206624 6 7 8 9 10 6 N 0.000000 7 N 5.147192 0.000000 8 N 7.005717 2.252916 0.000000 9 N 7.630816 10.762359 12.746054 0.000000 10 C 3.271960 3.036791 4.540270 10.453805 0.000000 11 C 2.506938 4.515082 5.991166 10.081878 1.574658 12 C 3.617393 2.449285 3.620522 10.490369 1.554459 13 C 4.716161 3.521138 4.489180 11.911298 1.544274 14 C 3.047360 5.467960 7.095434 10.144351 2.575607 15 C 1.295829 4.939092 6.533547 8.888153 2.582995 16 C 5.566229 4.391429 4.757370 13.002556 2.588946 17 C 5.545760 3.840500 4.851035 12.325454 2.560101 18 C 1.383000 6.047851 7.801487 6.869306 4.489698 19 C 6.893904 5.332447 5.339223 14.304254 3.881250 20 C 6.878091 4.875029 5.420878 13.681405 3.857315 21 C 6.101018 2.206193 1.324670 12.345608 3.631737 22 C 2.315681 6.524656 7.982913 7.771426 4.857149 23 C 7.434238 5.508131 5.625959 14.587093 4.343658 24 C 2.465917 6.767795 8.654732 5.395050 5.607067 25 C 6.454313 1.324125 1.357785 11.793813 4.189378 26 C 3.753018 7.955834 9.733232 4.828949 6.897940 27 C 2.855287 6.571261 8.638739 4.831785 5.676270 28 C 4.893062 8.818735 10.663579 3.506215 8.003547 29 C 4.241308 7.588288 9.671504 3.508123 6.974185 30 C 5.096109 8.660549 10.641621 2.585193 8.044006 31 C 6.491796 9.793367 11.780885 1.156552 9.363974 32 H 3.326762 5.031398 6.154425 10.955253 2.151580 33 H 2.993298 2.732961 4.159299 9.512580 2.164351 34 H 4.090128 3.317418 3.925552 11.158287 2.197879 35 H 2.837501 5.381227 7.247008 9.383068 2.860046 36 H 4.087833 5.611912 7.068509 11.120932 2.790839 37 H 3.262084 6.462729 8.046068 10.165312 3.519341 38 H 3.818082 1.987267 4.109055 9.779915 1.957679 39 H 5.327611 3.696190 5.085030 11.643940 2.724419 40 H 7.621926 6.153283 5.878495 15.133710 4.741851 41 H 7.616591 5.457147 6.021248 14.099599 4.723953 42 H 6.451521 3.235233 2.150748 12.955176 4.027476 43 H 3.357861 7.377725 8.718725 7.735525 5.873495 44 H 7.159661 2.104624 2.153728 11.953098 5.031392 45 H 4.109342 8.367150 9.988870 5.627243 7.184381 46 H 2.485391 5.824424 7.975288 5.645903 4.899698 47 H 5.854710 9.768863 11.538521 3.489539 8.979715 48 H 4.870588 7.720252 9.865156 3.493041 7.299918 11 12 13 14 15 11 C 0.000000 12 C 2.565260 0.000000 13 C 2.542267 2.550338 0.000000 14 C 1.539305 3.933446 3.089304 0.000000 15 C 1.512049 2.936632 3.901907 2.500778 0.000000 16 C 3.188212 3.122561 1.395166 3.850330 4.524501 17 C 3.577987 3.669958 1.399557 3.630183 4.942913 18 C 3.694296 4.499712 5.962285 4.304671 2.231063 19 C 4.462796 4.430498 2.455879 4.860755 5.857405 20 C 4.752995 4.838848 2.446358 4.680495 6.193897 21 C 4.946176 2.546277 3.678117 6.176857 5.475945 22 C 3.931265 4.630893 6.237080 4.776447 2.450879 23 C 5.083945 5.117319 2.799520 5.182779 6.551140 24 C 4.964177 5.627179 7.109772 5.362511 3.597482 25 C 5.709832 3.500455 4.344114 6.664630 6.198239 26 C 6.191071 6.775182 8.405568 6.626983 4.742503 27 C 5.257816 5.874592 7.138189 5.432214 4.143885 28 C 7.387801 7.906145 9.518520 7.710025 5.993260 29 C 6.622529 7.147077 8.416011 6.706585 5.530405 30 C 7.580970 8.076053 9.530753 7.751845 6.330578 31 C 8.956942 9.398960 10.834489 9.060639 7.741590 32 H 1.091277 2.837044 2.645983 2.148124 2.104428 33 H 2.804905 1.090273 3.482504 4.168952 2.598538 34 H 2.786648 1.087669 2.845044 4.263032 3.153175 35 H 2.176279 4.222094 3.564319 1.088926 2.769134 36 H 2.179719 4.268966 2.716893 1.091419 3.454267 37 H 2.166727 4.724803 4.026685 1.091947 2.719897 38 H 3.239862 2.424793 2.786013 3.813428 3.768510 39 H 3.766307 3.907533 2.133982 3.639598 4.973824 40 H 5.175003 5.109758 3.429764 5.640118 6.496833 41 H 5.630005 5.745790 3.429049 5.377054 7.046266 42 H 5.129443 2.886143 3.957948 6.440254 5.660627 43 H 4.962780 5.507164 7.235377 5.813086 3.508566 44 H 6.563968 4.483332 5.156092 7.393865 7.036397 45 H 6.370511 6.953556 8.664861 6.919799 4.868614 46 H 4.617697 5.270668 6.300942 4.693999 3.745602 47 H 8.321596 8.809529 10.498349 8.675532 6.885503 48 H 7.087981 7.571517 8.668711 7.044574 6.160646 16 17 18 19 20 16 C 0.000000 17 C 2.368144 0.000000 18 C 6.694776 6.876000 0.000000 19 C 1.384801 2.784405 8.049737 0.000000 20 C 2.754652 1.392450 8.206875 2.424789 0.000000 21 C 3.809292 4.383510 6.879980 4.588919 5.082874 22 C 6.703337 7.341257 1.372389 8.049294 8.602393 23 C 2.363195 2.384615 8.695503 1.385282 1.384403 24 C 7.978144 7.871199 1.474371 9.326970 9.236515 25 C 4.995659 4.501236 7.305399 5.697694 5.255653 26 C 9.189781 9.230824 2.513089 10.551044 10.591349 27 C 8.192088 7.670917 2.492711 9.495582 9.041850 28 C 10.392944 10.238143 3.785152 11.748548 11.612709 29 C 9.519102 8.851501 3.772318 10.807251 10.213313 30 C 10.548736 10.075791 4.284128 11.873035 11.448824 31 C 11.897728 11.300976 5.712759 13.209160 12.665714 32 H 2.772841 3.856817 4.312267 3.994999 4.825315 33 H 4.153670 4.519978 3.676668 5.490355 5.778717 34 H 2.912415 4.147606 4.827203 4.193294 5.146506 35 H 4.583303 3.846868 4.138556 5.593821 4.990888 36 H 3.384400 3.003752 5.371980 4.157831 3.840025 37 H 4.562599 4.628859 4.302476 5.514578 5.568164 38 H 4.069649 2.972142 4.973426 5.136230 4.294609 39 H 3.349314 1.081287 6.679253 3.865663 2.142810 40 H 2.152959 3.866151 8.696020 1.081804 3.409504 41 H 3.836963 2.164099 8.973186 3.399315 1.082376 42 H 3.713388 4.840211 7.156750 4.415560 5.414971 43 H 7.617585 8.378298 2.216247 8.952092 9.625477 44 H 5.894619 5.078910 8.007368 6.499998 5.748984 45 H 9.305199 9.611498 2.742718 10.666374 10.944617 46 H 7.439666 6.719510 2.685669 8.700390 8.080442 47 H 11.319099 11.264207 4.656743 12.682295 12.636638 48 H 9.862088 8.940843 4.638319 11.098909 10.272291 21 22 23 24 25 21 C 0.000000 22 C 6.927060 0.000000 23 C 5.148871 8.884374 0.000000 24 C 7.879275 2.540894 9.862958 0.000000 25 C 2.102201 7.711595 5.786738 8.000922 0.000000 26 C 8.944987 3.027733 11.162670 1.405004 9.138385 27 C 8.027372 3.782449 9.843186 1.404762 7.793993 28 C 9.984610 4.411337 12.279264 2.429011 9.964311 29 C 9.169103 4.963067 11.088656 2.429131 8.743051 30 C 10.092970 5.224031 12.253413 2.809861 9.790351 31 C 11.320237 6.628286 13.531495 4.238501 10.867071 32 H 4.991246 4.215336 4.851767 5.697079 6.107847 33 H 3.206966 3.875760 6.155123 4.708138 3.871674 34 H 2.653299 4.647781 5.135111 6.094745 4.153371 35 H 6.462303 4.904317 5.733217 4.947651 6.619984 36 H 6.208972 5.796951 4.320686 6.430123 6.693359 37 H 7.050906 4.634619 5.933323 5.366737 7.673894 38 H 3.723055 5.706649 5.190853 5.670375 3.210516 39 H 4.768209 7.334620 3.366341 7.507826 4.446641 40 H 5.087023 8.545355 2.160761 10.035934 6.428480 41 H 5.873057 9.471765 2.143680 9.908431 5.737029 42 H 1.079003 7.000792 5.206919 8.271844 3.158793 43 H 7.660767 1.078227 9.851429 2.947028 8.510121 44 H 3.144946 8.525748 6.407342 8.561510 1.079267 45 H 9.109720 2.729903 11.394257 2.164322 9.528718 46 H 7.408640 4.053672 8.949651 2.148768 7.067929 47 H 10.845685 5.067283 13.263715 3.409582 10.885367 48 H 9.481317 5.903267 11.251065 3.409849 8.828331 26 27 28 29 30 26 C 0.000000 27 C 2.415031 0.000000 28 C 1.385656 2.790093 0.000000 29 C 2.789104 1.387076 2.426409 0.000000 30 C 2.415093 2.415546 1.404215 1.402588 0.000000 31 C 3.720921 3.722648 2.454630 2.455051 1.428642 32 H 6.811724 6.165462 8.084372 7.546316 8.413469 33 H 5.806895 5.002136 6.909009 6.245946 7.105467 34 H 7.133751 6.548043 8.354236 7.858999 8.682346 35 H 6.274202 4.763004 7.223469 5.952093 7.092028 36 H 7.710714 6.428351 8.780151 7.673699 8.771294 37 H 6.507506 5.591287 7.613581 6.843762 7.767521 38 H 7.007497 5.320899 7.868009 6.405401 7.612149 39 H 8.899072 7.128709 9.800463 8.219263 9.504401 40 H 11.199820 10.312954 12.445113 11.650811 12.659636 41 H 11.289165 9.585302 12.239884 10.681806 11.970156 42 H 9.270094 8.580032 10.389414 9.777223 10.627414 43 H 2.918515 4.321644 4.252546 5.319645 5.298505 44 H 9.696671 8.206048 10.411416 9.033814 10.112771 45 H 1.082829 3.403398 2.128499 3.871800 3.388703 46 H 3.393376 1.081456 3.871525 2.143661 3.397033 47 H 2.145388 3.872932 1.082846 3.407660 2.158468 48 H 3.872101 2.146606 3.407839 1.083001 2.156768 31 32 33 34 35 31 C 0.000000 32 H 9.815188 0.000000 33 H 8.422625 3.262601 0.000000 34 H 10.043787 2.633779 1.773081 0.000000 35 H 8.336522 3.058618 4.292355 4.777135 0.000000 36 H 10.055165 2.494750 4.736341 4.554407 1.773709 37 H 9.079623 2.466965 4.867985 4.899053 1.771315 38 H 8.781979 4.056927 2.597520 3.476583 3.517521 39 H 10.662029 4.312428 4.566015 4.609204 3.538570 40 H 14.021748 4.525596 6.162903 4.670199 6.467119 41 H 13.126352 5.797305 6.632779 6.145771 5.539956 42 H 11.900662 4.946437 3.598542 2.557294 6.882820 43 H 6.631638 5.145635 4.716138 5.427727 5.957861 44 H 11.092958 7.045384 4.763843 5.204401 7.230832 45 H 4.581191 6.835578 6.007415 7.151309 6.726973 46 H 4.595980 5.613742 4.510816 6.045343 3.924456 47 H 2.676599 8.954956 7.796291 9.191371 8.235318 48 H 2.677420 8.079686 6.730235 8.380049 6.174924 36 37 38 39 40 36 H 0.000000 37 H 1.768647 0.000000 38 H 4.031663 4.842442 0.000000 39 H 3.152929 4.695200 2.492495 0.000000 40 H 4.964890 6.165693 6.108959 4.947401 0.000000 41 H 4.498743 6.263169 4.841980 2.490017 4.296995 42 H 6.452716 7.214185 4.545034 5.402584 4.697512 43 H 6.827397 5.591499 6.700311 8.394365 9.379431 44 H 7.397768 8.434003 3.742045 4.864968 7.264565 45 H 8.005476 6.704896 7.528730 9.391334 11.226315 46 H 5.619888 5.003237 4.410028 6.118402 9.571465 47 H 9.755780 8.516383 8.897316 10.854281 13.340041 48 H 7.931400 7.267299 6.490640 8.202811 12.000482 41 42 43 44 45 41 H 0.000000 42 H 6.293729 0.000000 43 H 10.514574 7.664664 0.000000 44 H 6.053344 4.172347 9.324123 0.000000 45 H 11.712893 9.313903 2.259350 10.168377 0.000000 46 H 8.576273 8.025500 4.798327 7.455731 4.297325 47 H 13.285955 11.203640 4.698356 11.339172 2.449478 48 H 10.638817 10.178115 6.339250 9.001784 4.954773 46 47 48 46 H 0.000000 47 H 4.954365 0.000000 48 H 2.473101 4.302671 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): 0.2698199 0.0616335 0.0587092 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 3073.2264346758 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-110302.chk" B after Tr= -0.003695 0.011292 0.002394 Rot= 1.000000 -0.000531 -0.000068 0.000555 Ang= -0.09 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42548268. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 2361 2276. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 3360 3022. Error on total polarization charges = 0.01251 SCF Done: E(RB3LYP) = -1795.81502933 A.U. after 13 cycles NFock= 13 Conv=0.65D-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 -0.000209754 -0.000053065 0.000036269 2 9 0.000087024 -0.000314632 -0.000075431 3 9 -0.000127505 -0.000057892 0.000000420 4 8 0.000100021 -0.000236851 0.000156138 5 7 0.000311782 0.000520058 -0.000650746 6 7 0.000336741 0.000178111 0.000058483 7 7 0.000731105 -0.000943666 -0.000753212 8 7 -0.000834320 0.000623941 0.000540260 9 7 -0.000190152 -0.000066324 0.000082343 10 6 -0.000066211 -0.000004803 0.000098109 11 6 -0.000161219 0.000581741 -0.000434836 12 6 0.000373476 -0.000134174 -0.000135588 13 6 -0.000106799 0.000368807 -0.000013993 14 6 0.000048226 0.000120451 0.000078909 15 6 0.000288023 0.000242735 0.000038198 16 6 0.000170533 0.000021382 0.000004299 17 6 0.000238129 -0.000137789 0.000224989 18 6 -0.000237789 -0.000107119 -0.000471151 19 6 -0.000258126 -0.000045142 -0.000192618 20 6 -0.000248302 -0.000083600 0.000062124 21 6 0.000167138 0.000915127 -0.001099449 22 6 -0.000197852 0.000009158 0.000172980 23 6 0.000239765 0.000085307 0.000056553 24 6 -0.000102168 0.000089123 -0.000262020 25 6 -0.000222250 -0.001422723 0.001731324 26 6 -0.000143974 0.000071659 -0.000236018 27 6 -0.000219071 -0.000285520 0.000585432 28 6 -0.000156428 0.000093052 -0.000317308 29 6 0.000232492 -0.000059154 0.000354342 30 6 0.000048253 -0.000009746 0.000062641 31 6 0.000475638 0.000145208 -0.000197602 32 1 -0.000459322 -0.000071312 0.000296125 33 1 0.000165408 -0.000076427 -0.000077640 34 1 0.000040807 0.000010531 0.000010512 35 1 0.000078687 0.000100078 -0.000037077 36 1 0.000039039 -0.000019179 0.000024715 37 1 0.000106900 -0.000035374 -0.000036767 38 1 -0.000094097 -0.000129855 0.000231356 39 1 0.000111215 0.000023136 0.000008119 40 1 0.000028221 0.000024395 -0.000058344 41 1 0.000018452 0.000002521 0.000084682 42 1 -0.000139612 0.000138095 -0.000031770 43 1 -0.000114538 0.000029668 -0.000034720 44 1 -0.000028167 -0.000063228 0.000143697 45 1 -0.000013639 -0.000023861 0.000004845 46 1 -0.000236704 -0.000040886 0.000019782 47 1 0.000050828 0.000043768 -0.000116060 48 1 0.000080094 -0.000015729 0.000064704 ------------------------------------------------------------------- Cartesian Forces: Max 0.001731324 RMS 0.000328008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001543634 RMS 0.000271881 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.35D-04 DEPred=-3.23D-04 R= 7.28D-01 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 2.5227D-01 6.2022D-01 Trust test= 7.28D-01 RLast= 2.07D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00225 0.00250 0.00303 0.00618 0.00764 Eigenvalues --- 0.00926 0.01107 0.01171 0.01397 0.01570 Eigenvalues --- 0.01602 0.01643 0.01695 0.01695 0.01753 Eigenvalues --- 0.01926 0.02042 0.02053 0.02113 0.02119 Eigenvalues --- 0.02136 0.02141 0.02154 0.02156 0.02162 Eigenvalues --- 0.02186 0.02195 0.02209 0.02227 0.02237 Eigenvalues --- 0.02279 0.02284 0.02287 0.02336 0.02440 Eigenvalues --- 0.02490 0.02522 0.02597 0.03590 0.04583 Eigenvalues --- 0.04803 0.05000 0.05390 0.05487 0.05629 Eigenvalues --- 0.05854 0.06358 0.06907 0.09380 0.12822 Eigenvalues --- 0.14488 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16088 0.16938 Eigenvalues --- 0.17113 0.18351 0.19384 0.21829 0.22129 Eigenvalues --- 0.22514 0.22605 0.23245 0.23640 0.23868 Eigenvalues --- 0.23928 0.24396 0.24623 0.24771 0.24990 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25320 0.26036 0.27211 0.28203 0.28348 Eigenvalues --- 0.28597 0.29871 0.31466 0.32056 0.34566 Eigenvalues --- 0.34616 0.34723 0.34799 0.34973 0.35128 Eigenvalues --- 0.35302 0.35569 0.35624 0.35636 0.35722 Eigenvalues --- 0.35783 0.35799 0.35820 0.36071 0.36131 Eigenvalues --- 0.36247 0.37221 0.40937 0.41403 0.42043 Eigenvalues --- 0.42341 0.42746 0.43167 0.44981 0.45239 Eigenvalues --- 0.46349 0.46435 0.46613 0.47056 0.47390 Eigenvalues --- 0.47639 0.48002 0.48205 0.48839 0.50779 Eigenvalues --- 0.51117 0.52305 0.52660 0.54127 0.58114 Eigenvalues --- 0.60776 0.65346 1.30174 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-9.42828478D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.29261 0.18116 0.52623 Iteration 1 RMS(Cart)= 0.02762501 RMS(Int)= 0.00014369 Iteration 2 RMS(Cart)= 0.00026384 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33582 -0.00011 0.00163 -0.00193 -0.00030 3.33552 R2 3.25649 -0.00004 0.00166 -0.00179 -0.00013 3.25636 R3 2.58219 -0.00000 0.00083 -0.00090 -0.00007 2.58212 R4 2.55807 0.00013 -0.00338 0.00374 0.00035 2.55843 R5 2.67711 -0.00044 -0.00272 0.00233 -0.00039 2.67672 R6 1.84123 -0.00013 -0.00027 0.00024 -0.00003 1.84120 R7 2.57208 -0.00100 -0.00139 0.00053 -0.00086 2.57122 R8 2.75630 -0.00017 -0.00129 0.00129 -0.00000 2.75630 R9 2.54516 0.00052 0.00233 -0.00196 0.00037 2.54552 R10 2.44876 -0.00021 -0.00180 0.00174 -0.00006 2.44870 R11 2.61349 -0.00064 -0.00151 0.00090 -0.00061 2.61288 R12 2.50223 0.00029 0.00080 -0.00057 0.00023 2.50246 R13 2.50326 -0.00097 -0.00290 0.00223 -0.00067 2.50260 R14 2.56584 -0.00028 -0.00128 0.00100 -0.00028 2.56556 R15 2.18557 -0.00022 -0.00056 0.00051 -0.00005 2.18551 R16 2.97567 -0.00114 -0.00085 -0.00137 -0.00222 2.97345 R17 2.93750 -0.00048 -0.00079 -0.00006 -0.00084 2.93666 R18 2.91826 -0.00015 -0.00063 0.00050 -0.00013 2.91812 R19 2.90886 -0.00012 -0.00045 0.00028 -0.00017 2.90870 R20 2.85736 -0.00031 -0.00092 0.00043 -0.00049 2.85687 R21 2.06221 0.00050 0.00133 -0.00082 0.00051 2.06273 R22 2.06032 0.00013 0.00034 -0.00017 0.00018 2.06050 R23 2.05540 -0.00001 0.00037 -0.00030 0.00007 2.05547 R24 2.63648 -0.00005 -0.00054 0.00057 0.00002 2.63650 R25 2.64478 -0.00031 -0.00051 0.00022 -0.00030 2.64448 R26 2.05777 0.00011 -0.00014 0.00033 0.00019 2.05796 R27 2.06248 -0.00004 0.00018 -0.00025 -0.00007 2.06241 R28 2.06348 0.00006 0.00022 -0.00014 0.00008 2.06356 R29 2.61689 0.00018 0.00007 0.00014 0.00020 2.61710 R30 2.63135 0.00017 -0.00013 0.00033 0.00020 2.63155 R31 2.04334 0.00007 0.00034 -0.00027 0.00006 2.04340 R32 2.59344 0.00028 0.00025 0.00004 0.00029 2.59373 R33 2.78616 -0.00019 -0.00027 -0.00001 -0.00028 2.78588 R34 2.61780 -0.00020 0.00031 -0.00056 -0.00024 2.61756 R35 2.04431 -0.00007 -0.00014 0.00005 -0.00009 2.04422 R36 2.61614 -0.00014 0.00032 -0.00052 -0.00020 2.61594 R37 2.04539 -0.00008 -0.00010 -0.00002 -0.00012 2.04527 R38 2.03902 -0.00002 0.00030 -0.00035 -0.00006 2.03897 R39 2.03755 -0.00010 -0.00019 0.00005 -0.00013 2.03742 R40 2.65507 -0.00014 -0.00109 0.00099 -0.00010 2.65498 R41 2.65462 -0.00068 -0.00127 0.00054 -0.00073 2.65388 R42 2.03952 -0.00014 -0.00018 -0.00002 -0.00020 2.03931 R43 2.61851 0.00022 0.00029 -0.00006 0.00023 2.61874 R44 2.04625 0.00001 0.00049 -0.00051 -0.00001 2.04624 R45 2.62119 0.00031 0.00037 -0.00005 0.00032 2.62152 R46 2.04366 0.00018 0.00055 -0.00031 0.00024 2.04390 R47 2.65358 -0.00034 -0.00090 0.00056 -0.00034 2.65324 R48 2.04628 -0.00002 0.00014 -0.00019 -0.00004 2.04624 R49 2.65051 -0.00020 -0.00065 0.00046 -0.00019 2.65032 R50 2.04657 -0.00006 0.00011 -0.00021 -0.00010 2.04647 R51 2.69974 0.00032 0.00124 -0.00091 0.00033 2.70007 A1 1.55783 -0.00030 -0.00152 0.00109 -0.00044 1.55739 A2 1.89378 -0.00046 -0.00036 -0.00077 -0.00113 1.89266 A3 2.10424 -0.00042 -0.00115 0.00076 -0.00039 2.10386 A4 1.90446 0.00027 -0.00044 0.00088 0.00043 1.90490 A5 2.27448 0.00015 0.00159 -0.00164 -0.00006 2.27442 A6 1.96777 -0.00014 0.00075 -0.00122 -0.00048 1.96729 A7 1.79930 -0.00120 -0.00241 0.00005 -0.00236 1.79693 A8 1.80103 -0.00130 -0.00263 -0.00033 -0.00296 1.79807 A9 1.87212 0.00014 -0.00039 -0.00080 -0.00119 1.87092 A10 1.90426 -0.00028 -0.00089 -0.00007 -0.00097 1.90330 A11 1.92521 0.00000 0.00061 0.00035 0.00097 1.92618 A12 1.92211 -0.00026 0.00019 -0.00130 -0.00112 1.92099 A13 1.90576 -0.00010 -0.00163 0.00268 0.00106 1.90682 A14 1.93343 0.00048 0.00203 -0.00087 0.00117 1.93460 A15 1.94782 0.00028 -0.00171 0.00206 0.00036 1.94819 A16 1.98260 -0.00041 -0.00212 0.00015 -0.00196 1.98064 A17 1.85355 -0.00006 0.00066 -0.00051 0.00014 1.85369 A18 1.92124 0.00001 -0.00107 0.00072 -0.00034 1.92090 A19 1.88994 0.00006 0.00328 -0.00169 0.00159 1.89153 A20 1.86325 0.00013 0.00148 -0.00106 0.00041 1.86366 A21 1.96253 -0.00058 -0.00081 -0.00022 -0.00102 1.96150 A22 1.88665 0.00024 0.00092 -0.00028 0.00065 1.88730 A23 1.87240 0.00020 0.00131 -0.00117 0.00014 1.87254 A24 1.89488 -0.00008 -0.00299 0.00237 -0.00061 1.89427 A25 1.94350 0.00030 0.00051 0.00020 0.00071 1.94421 A26 1.90238 -0.00006 0.00118 -0.00101 0.00017 1.90256 A27 2.15355 0.00015 0.00058 -0.00038 0.00021 2.15376 A28 2.10761 -0.00017 -0.00081 0.00060 -0.00021 2.10740 A29 2.02200 0.00002 0.00017 -0.00020 -0.00002 2.02197 A30 1.93080 -0.00013 -0.00349 0.00319 -0.00029 1.93051 A31 1.93298 0.00004 0.00035 -0.00015 0.00021 1.93319 A32 1.91453 0.00007 0.00110 -0.00092 0.00017 1.91470 A33 1.90029 0.00004 0.00077 -0.00076 0.00002 1.90030 A34 1.89584 -0.00001 0.00063 -0.00089 -0.00026 1.89558 A35 1.88849 -0.00001 0.00072 -0.00057 0.00015 1.88865 A36 1.97595 0.00036 0.00066 0.00000 0.00067 1.97662 A37 2.10241 -0.00021 0.00086 -0.00134 -0.00048 2.10194 A38 2.20414 -0.00014 -0.00138 0.00124 -0.00013 2.20401 A39 2.08497 0.00000 -0.00036 0.00040 0.00003 2.08501 A40 2.03199 0.00004 0.00047 -0.00047 0.00000 2.03199 A41 2.16622 -0.00004 -0.00010 0.00007 -0.00003 2.16619 A42 2.13584 -0.00001 -0.00039 0.00042 0.00003 2.13587 A43 2.06137 -0.00009 -0.00248 0.00244 -0.00004 2.06132 A44 2.08594 0.00009 0.00288 -0.00286 0.00001 2.08596 A45 1.99610 0.00005 -0.00038 0.00050 0.00012 1.99622 A46 2.08176 -0.00057 -0.00279 0.00174 -0.00105 2.08072 A47 2.20532 0.00053 0.00316 -0.00224 0.00092 2.20624 A48 2.04385 0.00001 0.00078 -0.00080 -0.00002 2.04383 A49 2.11345 0.00002 0.00022 -0.00019 0.00003 2.11348 A50 2.12588 -0.00002 -0.00100 0.00099 -0.00001 2.12588 A51 2.06563 0.00003 0.00114 -0.00115 -0.00001 2.06562 A52 2.11976 -0.00001 0.00078 -0.00083 -0.00006 2.11970 A53 2.09779 -0.00002 -0.00192 0.00199 0.00007 2.09786 A54 1.92535 0.00069 0.00195 -0.00041 0.00154 1.92689 A55 2.14722 -0.00015 -0.00033 0.00015 -0.00017 2.14705 A56 2.21060 -0.00054 -0.00162 0.00024 -0.00138 2.20922 A57 1.92708 0.00003 0.00049 -0.00037 0.00013 1.92720 A58 2.10321 -0.00007 0.00026 -0.00055 -0.00029 2.10292 A59 2.25289 0.00004 -0.00076 0.00092 0.00017 2.25306 A60 2.06687 -0.00004 0.00062 -0.00074 -0.00011 2.06675 A61 2.08348 0.00005 0.00098 -0.00093 0.00006 2.08354 A62 2.13284 -0.00001 -0.00161 0.00166 0.00006 2.13289 A63 2.12145 0.00058 0.00266 -0.00158 0.00108 2.12254 A64 2.09310 -0.00047 -0.00248 0.00164 -0.00084 2.09226 A65 2.06863 -0.00010 -0.00018 -0.00006 -0.00024 2.06839 A66 1.99462 0.00154 0.00353 -0.00019 0.00335 1.99796 A67 2.12795 -0.00071 -0.00144 -0.00005 -0.00149 2.12646 A68 2.16061 -0.00083 -0.00210 0.00024 -0.00186 2.15875 A69 2.11203 0.00007 0.00011 0.00003 0.00013 2.11217 A70 2.10061 -0.00005 -0.00063 0.00054 -0.00009 2.10053 A71 2.07052 -0.00002 0.00051 -0.00056 -0.00005 2.07047 A72 2.11072 0.00001 -0.00073 0.00075 0.00002 2.11074 A73 2.07742 -0.00016 -0.00234 0.00198 -0.00036 2.07706 A74 2.09505 0.00015 0.00308 -0.00274 0.00034 2.09538 A75 2.09293 0.00014 0.00114 -0.00089 0.00025 2.09318 A76 2.09811 0.00006 0.00112 -0.00092 0.00021 2.09831 A77 2.09214 -0.00020 -0.00226 0.00180 -0.00046 2.09168 A78 2.09384 0.00024 0.00193 -0.00149 0.00043 2.09428 A79 2.09780 -0.00004 0.00030 -0.00032 -0.00002 2.09778 A80 2.09155 -0.00021 -0.00222 0.00181 -0.00042 2.09113 A81 2.08821 -0.00035 -0.00227 0.00166 -0.00060 2.08760 A82 2.09620 0.00015 0.00081 -0.00053 0.00028 2.09647 A83 2.09878 0.00020 0.00146 -0.00113 0.00033 2.09911 A84 3.14053 -0.00000 -0.00023 0.00033 0.00010 3.14063 A85 3.14084 0.00001 0.00014 0.00030 0.00044 3.14128 D1 0.00861 0.00002 -0.00002 0.00056 0.00054 0.00915 D2 3.11313 0.00006 0.00427 -0.00219 0.00207 3.11520 D3 -0.00529 -0.00005 -0.00075 -0.00066 -0.00141 -0.00670 D4 3.13256 -0.00003 -0.00051 -0.00033 -0.00084 3.13172 D5 -2.75293 0.00013 0.00698 -0.00333 0.00365 -2.74929 D6 -0.67116 -0.00025 0.00649 -0.00538 0.00111 -0.67006 D7 1.45644 0.00017 0.00883 -0.00628 0.00255 1.45899 D8 3.13629 0.00004 -0.00067 0.00124 0.00057 3.13686 D9 -0.00343 0.00010 0.00133 0.00140 0.00273 -0.00070 D10 -1.02573 0.00028 0.00206 0.00467 0.00672 -1.01900 D11 1.06574 -0.00002 -0.00154 0.00730 0.00577 1.07151 D12 3.11491 0.00014 0.00103 0.00536 0.00639 3.12130 D13 2.11354 0.00019 -0.00042 0.00447 0.00405 2.11759 D14 -2.07818 -0.00011 -0.00402 0.00711 0.00309 -2.07509 D15 -0.02901 0.00006 -0.00145 0.00517 0.00371 -0.02530 D16 -0.00046 -0.00010 -0.00121 -0.00152 -0.00273 -0.00319 D17 -3.13577 -0.00007 -0.00229 0.00058 -0.00171 -3.13748 D18 -3.13993 -0.00002 0.00106 -0.00135 -0.00029 -3.14022 D19 0.00795 0.00001 -0.00003 0.00075 0.00073 0.00867 D20 -0.00942 0.00002 0.00079 -0.00028 0.00051 -0.00892 D21 -3.11136 -0.00002 -0.00385 0.00272 -0.00113 -3.11249 D22 0.00532 -0.00006 -0.00142 -0.00024 -0.00167 0.00365 D23 -3.13404 -0.00001 -0.00017 0.00008 -0.00009 -3.13414 D24 0.00632 -0.00007 -0.00105 -0.00087 -0.00192 0.00440 D25 -3.13956 -0.00005 -0.00140 0.00035 -0.00105 -3.14060 D26 0.00404 0.00004 0.00052 0.00093 0.00144 0.00548 D27 3.13906 0.00002 0.00165 -0.00127 0.00038 3.13945 D28 -0.00663 0.00002 0.00036 -0.00001 0.00036 -0.00627 D29 3.13934 -0.00001 0.00071 -0.00125 -0.00054 3.13880 D30 -0.92157 0.00007 0.02505 -0.00107 0.02398 -0.89759 D31 1.26291 -0.00001 0.02058 0.00169 0.02227 1.28518 D32 -2.97765 -0.00011 0.02163 0.00015 0.02178 -2.95586 D33 -2.99184 0.00047 0.02625 0.00020 0.02646 -2.96539 D34 -0.80736 0.00039 0.02177 0.00297 0.02474 -0.78262 D35 1.23527 0.00028 0.02283 0.00143 0.02425 1.25952 D36 1.16474 0.00010 0.02466 0.00037 0.02503 1.18978 D37 -2.93396 0.00002 0.02018 0.00314 0.02332 -2.91064 D38 -0.89133 -0.00008 0.02124 0.00160 0.02283 -0.86850 D39 1.14678 0.00002 -0.00168 0.01227 0.01058 1.15736 D40 -0.93990 0.00014 -0.00036 0.01116 0.01081 -0.92910 D41 -3.03439 0.00008 -0.00020 0.01076 0.01055 -3.02383 D42 -3.08595 -0.00012 -0.00258 0.01049 0.00792 -3.07804 D43 1.11055 -0.00001 -0.00125 0.00939 0.00814 1.11869 D44 -0.98393 -0.00006 -0.00110 0.00898 0.00789 -0.97604 D45 -0.97585 -0.00010 -0.00316 0.01243 0.00927 -0.96659 D46 -3.06254 0.00001 -0.00183 0.01132 0.00949 -3.05304 D47 1.12617 -0.00005 -0.00168 0.01092 0.00924 1.13540 D48 -3.07872 -0.00024 -0.01407 -0.00626 -0.02033 -3.09904 D49 0.07157 -0.00009 -0.00860 -0.00881 -0.01740 0.05416 D50 1.15130 -0.00035 -0.01298 -0.00710 -0.02007 1.13123 D51 -1.98160 -0.00020 -0.00751 -0.00965 -0.01715 -1.99875 D52 -0.96845 -0.00027 -0.01344 -0.00668 -0.02013 -0.98857 D53 2.18184 -0.00013 -0.00797 -0.00923 -0.01720 2.16463 D54 1.13289 -0.00016 -0.00415 -0.00194 -0.00609 1.12680 D55 -0.97580 -0.00015 -0.00304 -0.00301 -0.00605 -0.98185 D56 -3.05918 -0.00021 -0.00486 -0.00163 -0.00648 -3.06566 D57 -1.08529 0.00016 0.00073 -0.00425 -0.00352 -1.08881 D58 3.08920 0.00017 0.00184 -0.00532 -0.00348 3.08572 D59 1.00583 0.00011 0.00003 -0.00394 -0.00391 1.00192 D60 -3.11622 -0.00004 -0.00233 -0.00241 -0.00474 -3.12096 D61 1.05827 -0.00003 -0.00122 -0.00348 -0.00470 1.05357 D62 -1.02511 -0.00008 -0.00303 -0.00210 -0.00513 -1.03024 D63 1.92718 -0.00015 -0.00096 -0.00222 -0.00318 1.92400 D64 -1.25670 -0.00010 0.00398 -0.00539 -0.00141 -1.25811 D65 -2.15737 -0.00008 -0.00570 0.00123 -0.00447 -2.16184 D66 0.94194 -0.00003 -0.00076 -0.00194 -0.00270 0.93924 D67 -0.10979 0.00006 -0.00152 -0.00100 -0.00252 -0.11231 D68 2.98953 0.00011 0.00341 -0.00417 -0.00075 2.98877 D69 0.01034 -0.00013 0.00124 -0.00214 -0.00090 0.00943 D70 -3.13457 0.00006 0.00303 -0.00177 0.00125 -3.13332 D71 -3.13956 -0.00027 -0.00399 0.00030 -0.00370 3.13993 D72 -0.00127 -0.00008 -0.00221 0.00066 -0.00154 -0.00281 D73 3.13427 -0.00003 -0.00283 0.00202 -0.00081 3.13345 D74 0.00221 -0.00007 -0.00330 0.00233 -0.00097 0.00124 D75 0.00074 0.00010 0.00225 -0.00035 0.00190 0.00264 D76 -3.13132 0.00006 0.00177 -0.00003 0.00174 -3.12958 D77 3.13947 0.00020 0.00250 -0.00015 0.00236 -3.14135 D78 -0.00064 0.00016 0.00196 -0.00018 0.00177 0.00114 D79 0.00110 0.00001 0.00077 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0.00075 3.14152 D98 -0.00011 -0.00003 -0.00069 0.00027 -0.00041 -0.00053 D99 -0.00246 0.00003 0.00060 -0.00027 0.00033 -0.00213 D100 3.13985 -0.00004 -0.00049 -0.00035 -0.00084 3.13901 D101 -3.13508 -0.00001 0.00011 -0.00038 -0.00028 -3.13536 D102 0.01441 0.00000 0.00096 -0.00103 -0.00007 0.01434 D103 0.00493 0.00000 0.00032 -0.00022 0.00010 0.00503 D104 -3.12876 0.00002 0.00118 -0.00086 0.00032 -3.12845 D105 3.13607 0.00001 -0.00027 0.00047 0.00019 3.13626 D106 -0.00453 0.00001 -0.00058 0.00089 0.00031 -0.00422 D107 -0.00397 -0.00001 -0.00049 0.00031 -0.00018 -0.00416 D108 3.13862 -0.00000 -0.00080 0.00073 -0.00007 3.13855 D109 -0.00256 -0.00000 -0.00001 -0.00000 -0.00001 -0.00258 D110 -3.14010 0.00001 0.00034 -0.00019 0.00015 -3.13995 D111 3.13126 -0.00001 -0.00086 0.00063 -0.00022 3.13104 D112 -0.00628 -0.00000 -0.00050 0.00045 -0.00006 -0.00633 D113 0.00067 0.00001 0.00034 -0.00017 0.00018 0.00085 D114 -3.13969 -0.00000 -0.00006 0.00000 -0.00006 -3.13975 D115 3.14125 0.00000 0.00066 -0.00060 0.00006 3.14131 D116 0.00090 -0.00001 0.00025 -0.00043 -0.00018 0.00072 D117 -0.00084 0.00000 -0.00014 0.00014 0.00000 -0.00084 D118 3.14139 0.00001 0.00033 -0.00007 0.00026 -3.14154 D119 3.13671 -0.00001 -0.00049 0.00032 -0.00016 3.13655 D120 -0.00424 0.00000 -0.00002 0.00011 0.00009 -0.00415 D121 0.00178 -0.00000 -0.00002 -0.00006 -0.00008 0.00169 D122 -3.14045 -0.00001 -0.00049 0.00016 -0.00034 -3.14079 D123 -3.14105 0.00001 0.00038 -0.00023 0.00015 -3.14089 D124 -0.00009 -0.00000 -0.00009 -0.00002 -0.00010 -0.00019 Item Value Threshold Converged? Maximum Force 0.001544 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.109862 0.001800 NO RMS Displacement 0.027605 0.001200 NO Predicted change in Energy=-4.746396D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.738577 -1.713713 2.554845 2 9 0 -3.567863 -1.106058 1.766840 3 9 0 -7.069808 -1.191493 -1.353851 4 8 0 -0.923546 0.277231 -1.331885 5 7 0 -2.125908 2.079362 0.688408 6 7 0 1.558944 -1.018126 0.221692 7 7 0 -1.825877 2.804638 -0.423022 8 7 0 -3.455150 3.823029 0.758009 9 7 0 8.704684 0.939516 -1.597344 10 6 0 -1.583148 -0.207030 -0.175693 11 6 0 -0.888138 -1.561051 0.223594 12 6 0 -1.426134 0.831003 0.970078 13 6 0 -3.074394 -0.470014 -0.478332 14 6 0 -0.801724 -2.528047 -0.970825 15 6 0 0.479177 -1.376967 0.841711 16 6 0 -3.987914 -0.905144 0.482223 17 6 0 -3.584873 -0.290894 -1.768931 18 6 0 2.662328 -0.972446 1.053709 19 6 0 -5.325707 -1.154497 0.225116 20 6 0 -4.921119 -0.527150 -2.081730 21 6 0 -3.101313 2.705678 1.374564 22 6 0 2.403573 -1.316143 2.357088 23 6 0 -5.766607 -0.955613 -1.072844 24 6 0 3.967105 -0.571011 0.497161 25 6 0 -2.651432 3.836398 -0.336083 26 6 0 5.145695 -0.641598 1.258630 27 6 0 4.049900 -0.103198 -0.824415 28 6 0 6.364668 -0.254101 0.725405 29 6 0 5.265220 0.286258 -1.368265 30 6 0 6.433897 0.214778 -0.596215 31 6 0 7.688618 0.615300 -1.150084 32 1 0 -1.521256 -2.014566 0.988424 33 1 0 -0.366112 1.055984 1.091065 34 1 0 -1.816249 0.446691 1.909877 35 1 0 -0.159444 -2.119113 -1.749430 36 1 0 -1.791789 -2.713428 -1.390965 37 1 0 -0.386201 -3.482914 -0.642175 38 1 0 -1.070267 1.238658 -1.390495 39 1 0 -2.905666 0.034802 -2.544723 40 1 0 -5.992272 -1.489063 1.008669 41 1 0 -5.299842 -0.384579 -3.085545 42 1 0 -3.508242 2.324423 2.298272 43 1 0 3.078844 -1.355569 3.196656 44 1 0 -2.668005 4.616588 -1.081478 45 1 0 5.118120 -1.009259 2.276750 46 1 0 3.147954 -0.048250 -1.418802 47 1 0 7.265350 -0.315278 1.323347 48 1 0 5.314949 0.646793 -2.388222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.419912 0.000000 3 F 8.747656 4.691442 0.000000 4 O 4.672599 4.302093 6.319349 0.000000 5 N 5.106494 3.659120 6.269885 2.962252 0.000000 6 N 2.569133 5.355312 8.773127 3.202235 4.836362 7 N 5.988289 4.808696 6.658402 2.833376 1.360632 8 N 7.174362 5.032529 6.532315 4.832118 2.193651 9 N 9.366919 12.888659 15.919645 9.654631 11.127697 10 C 3.887973 2.919038 5.697426 1.416462 2.503766 11 C 2.846794 3.125629 6.390458 2.408330 3.873078 12 C 3.697707 2.995670 6.429790 2.420391 1.458569 13 C 5.028488 2.385134 4.153360 2.431682 2.959768 14 C 3.932686 4.143476 6.420433 2.831041 5.072942 15 C 1.765082 4.160263 7.863972 3.070590 4.330841 16 C 5.223912 1.366401 3.598783 3.752246 3.523755 17 C 6.277871 3.628562 3.623277 2.756164 3.712844 18 C 2.550236 6.272296 10.027901 4.484556 5.689832 19 C 6.520421 2.338648 2.352955 4.883965 4.572876 20 C 7.412012 4.120429 2.363900 4.146069 4.720252 21 C 5.972339 3.860167 6.195252 4.238501 1.347033 22 C 1.723190 6.004214 10.175046 5.217000 5.901708 23 C 7.486805 3.594567 1.353861 5.004223 5.056458 24 C 3.995400 7.659902 11.208242 5.289933 6.647245 25 C 7.117117 5.448854 6.770346 4.079814 2.100698 26 C 4.717233 8.740715 12.503838 6.662634 7.784921 27 C 4.997801 8.108677 11.185374 5.013722 6.722559 28 C 6.093457 10.023253 13.626708 7.591628 8.805470 29 C 6.315154 9.475800 12.423239 6.188879 7.878699 30 C 6.788587 10.361653 13.597855 7.394395 8.854219 31 C 8.213030 11.754994 14.870009 8.620714 10.091999 32 H 2.766050 2.370637 6.078662 3.315633 4.149200 33 H 3.321778 3.922029 7.481197 2.605355 2.075167 34 H 3.407412 2.345132 6.398082 3.366698 2.062400 35 H 4.415605 5.000775 6.983558 2.549639 5.238055 36 H 4.792870 3.963561 5.493191 3.114704 5.235099 37 H 3.823105 4.644973 7.101246 3.860457 5.977955 38 H 5.249201 4.658803 6.473134 0.974322 2.478507 39 H 6.507181 4.508841 4.501339 2.336354 3.904021 40 H 6.909808 2.568905 2.613644 5.855764 5.271147 41 H 8.369175 5.202492 2.604353 4.760807 5.512493 42 H 5.865820 3.471912 6.195516 4.904049 2.136017 43 H 2.452965 6.803334 11.123362 6.260419 6.721570 44 H 8.056075 6.455335 7.292727 4.683573 3.140681 45 H 4.444546 8.701476 12.718493 7.153952 8.033577 46 H 4.936470 7.507961 10.281726 4.085414 6.064709 47 H 6.787560 10.871086 14.609308 8.628982 9.712527 48 H 7.137862 9.961997 12.563098 6.338079 8.178280 6 7 8 9 10 6 N 0.000000 7 N 5.146474 0.000000 8 N 6.990391 2.255324 0.000000 9 N 7.629080 10.758738 12.717072 0.000000 10 C 3.269333 3.031539 4.540657 10.448692 0.000000 11 C 2.506587 4.511840 5.988612 10.079231 1.573481 12 C 3.590272 2.448624 3.621340 10.451646 1.554013 13 C 4.717869 3.505025 4.483719 11.915773 1.544204 14 C 3.045442 5.457701 7.096881 10.138458 2.574875 15 C 1.295796 4.939498 6.521189 8.886735 2.580125 16 C 5.554122 4.388205 4.766080 12.993437 2.589037 17 C 5.563300 3.806292 4.829765 12.352189 2.559755 18 C 1.382677 6.049056 7.778661 6.869771 4.485684 19 C 6.886002 5.323874 5.344036 14.302382 3.881377 20 C 6.894783 4.840728 5.397893 13.713069 3.857137 21 C 6.075675 2.206319 1.324316 12.301754 3.632078 22 C 2.315627 6.526722 7.955677 7.773643 4.851707 23 C 7.439316 5.485535 5.615183 14.604276 4.343568 24 C 2.464758 6.767598 8.629340 5.395675 5.602724 25 C 6.450177 1.324246 1.357638 11.787454 4.185244 26 C 3.752572 7.956589 9.703507 4.829381 6.893726 27 C 2.852419 6.568210 8.616560 4.832359 5.671230 28 C 4.892080 8.818152 10.632633 3.506503 7.998873 29 C 4.238616 7.584153 9.647520 3.508438 6.968910 30 C 5.094525 8.658016 10.613513 2.585340 8.039140 31 C 6.490204 9.790170 11.752188 1.156525 9.359023 32 H 3.326921 5.030874 6.153906 10.953659 2.150857 33 H 2.960334 2.735172 4.160484 9.461525 2.163575 34 H 4.048158 3.316990 3.925871 11.101059 2.198019 35 H 2.837314 5.364669 7.242788 9.378226 2.856509 36 H 4.086824 5.602421 7.078851 11.115869 2.793287 37 H 3.256537 6.453991 8.047097 10.154528 3.518765 38 H 3.821645 1.989785 4.121009 9.781715 1.956732 39 H 5.356721 3.652334 5.055753 11.684018 2.723938 40 H 7.606706 6.151784 5.892211 15.122494 4.742014 41 H 7.640821 5.415585 5.989972 14.145484 4.723619 42 H 6.415699 3.235182 2.149663 12.893773 4.029236 43 H 3.357733 7.380087 8.686654 7.739505 5.867372 44 H 7.163474 2.103784 2.152452 11.963488 5.026395 45 H 4.109875 8.369808 9.957839 5.627590 7.180881 46 H 2.481297 5.819755 7.957783 5.646664 4.894268 47 H 5.854118 9.769037 11.505404 3.489503 8.975230 48 H 4.867359 7.714253 9.843876 3.493062 7.294384 11 12 13 14 15 11 C 0.000000 12 C 2.562928 0.000000 13 C 2.542200 2.550941 0.000000 14 C 1.539216 3.929403 3.105331 0.000000 15 C 1.511788 2.919215 3.897812 2.500195 0.000000 16 C 3.178949 3.132878 1.395178 3.859659 4.506301 17 C 3.585504 3.663466 1.399399 3.658927 4.950910 18 C 3.693420 4.469333 5.958991 4.303289 2.230411 19 C 4.456154 4.438902 2.455965 4.876816 5.841777 20 C 4.759035 4.834567 2.446333 4.712442 6.199346 21 C 4.942454 2.546417 3.676815 6.179065 5.456357 22 C 3.930284 4.604421 6.226048 4.776782 2.450178 23 C 5.083972 5.119105 2.799510 5.208936 6.546210 24 C 4.962701 5.592523 7.109465 5.359730 3.596376 25 C 5.705690 3.498545 4.329471 6.658114 6.194117 26 C 6.190624 6.740975 8.403353 6.625779 4.742466 27 C 5.254320 5.837798 7.142121 5.425826 4.141078 28 C 7.386685 7.869810 9.517957 7.707477 5.992776 29 C 6.618941 7.109065 8.420991 6.699708 5.527795 30 C 7.578776 8.038227 9.533647 7.747105 6.329295 31 C 8.954565 9.360572 10.838431 9.055312 7.740311 32 H 1.091548 2.847217 2.636143 2.149429 2.104706 33 H 2.806045 1.090367 3.482308 4.157695 2.587652 34 H 2.781360 1.087707 2.850758 4.263422 3.120206 35 H 2.176063 4.207542 3.582199 1.089025 2.769950 36 H 2.179762 4.274485 2.740598 1.091381 3.453731 37 H 2.166807 4.721302 4.041137 1.091989 2.717684 38 H 3.236792 2.421803 2.787136 3.799513 3.771606 39 H 3.778988 3.895739 2.133842 3.670412 4.991812 40 H 5.164659 5.121895 3.429816 5.651519 6.474572 41 H 5.638938 5.738583 3.428917 5.412906 7.057282 42 H 5.125051 2.886101 3.963160 6.446604 5.632173 43 H 4.961680 5.480289 7.221640 5.813899 3.507777 44 H 6.560058 4.481270 5.138332 7.385192 7.037479 45 H 6.371425 6.922515 8.660171 6.920840 4.869738 46 H 4.612599 5.234703 6.307138 4.685086 3.741361 47 H 8.321103 8.773861 10.496680 8.673941 6.885586 48 H 7.083392 7.533546 8.676175 7.035788 6.157334 16 17 18 19 20 16 C 0.000000 17 C 2.368003 0.000000 18 C 6.675091 6.889074 0.000000 19 C 1.384908 2.784337 8.032958 0.000000 20 C 2.754561 1.392556 8.218147 2.424622 0.000000 21 C 3.823659 4.369764 6.844786 4.601099 5.070389 22 C 6.673466 7.344158 1.372544 8.019551 8.600973 23 C 2.363161 2.384606 8.693069 1.385152 1.384298 24 C 7.962047 7.889614 1.474224 9.315085 9.254897 25 C 4.993799 4.467540 7.300175 5.689967 5.219130 26 C 9.170336 9.247267 2.513675 10.534774 10.607160 27 C 8.182717 7.695265 2.491645 9.492563 9.068614 28 C 10.375883 10.257506 3.785647 11.735666 11.632865 29 C 9.511268 8.877939 3.771649 10.806589 10.243641 30 C 10.537143 10.099838 4.284446 11.867509 11.475783 31 C 11.887706 11.326772 5.713250 13.205908 12.695614 32 H 2.751628 3.851307 4.311920 3.974444 4.816359 33 H 4.163431 4.511550 3.645184 5.498516 5.772437 34 H 2.929468 4.147975 4.775418 4.209337 5.149904 35 H 4.594689 3.882825 4.139424 5.614230 5.031731 36 H 3.406125 3.037545 5.370904 4.186951 3.879390 37 H 4.569628 4.657260 4.297907 5.529235 5.601280 38 H 4.076226 2.967488 4.979496 5.142582 4.292429 39 H 3.349203 1.081321 6.705656 3.865623 2.142943 40 H 2.153035 3.866036 8.670122 1.081757 3.409283 41 H 3.836810 2.164108 8.993062 3.399105 1.082313 42 H 3.736070 4.836104 7.105928 4.438923 5.414066 43 H 7.583541 8.378288 2.216414 8.916667 9.620138 44 H 5.888704 5.039506 8.013038 6.486600 5.703952 45 H 9.281758 9.624224 2.743738 10.644427 10.955141 46 H 7.434297 6.746291 2.683893 8.702252 8.110411 47 H 11.300060 11.282292 4.657508 12.666693 12.655017 48 H 9.858561 8.970486 4.637373 11.103951 10.307724 21 22 23 24 25 21 C 0.000000 22 C 6.887973 0.000000 23 C 5.147684 8.868272 0.000000 24 C 7.840221 2.541492 9.867014 0.000000 25 C 2.099341 7.704215 5.762855 7.995285 0.000000 26 C 8.901171 3.029992 11.163006 1.404953 9.131854 27 C 7.991566 3.782008 9.856578 1.404374 7.788885 28 C 9.939140 4.413683 12.283877 2.429164 9.957359 29 C 9.131023 4.963362 11.105436 2.428956 8.737406 30 C 10.050312 5.225823 12.265776 2.810338 9.784018 31 C 11.276796 6.630416 13.546837 4.239152 10.860695 32 H 4.992633 4.214893 4.836652 5.696252 6.104539 33 H 3.206741 3.860176 6.155840 4.666540 3.871711 34 H 2.653484 4.595049 5.144746 6.039757 4.151143 35 H 6.456976 4.906863 5.766435 4.946938 6.608756 36 H 6.223320 5.796669 4.357785 6.428050 6.689692 37 H 7.052499 4.633930 5.959991 5.359900 7.667939 38 H 3.731333 5.713051 5.193393 5.675673 3.218714 39 H 4.746859 7.351247 3.366353 7.540229 4.403959 40 H 5.107581 8.505195 2.160599 10.014671 6.428850 41 H 5.854553 9.478010 2.143575 9.937144 5.691244 42 H 1.078974 6.943108 5.217592 8.216347 3.155951 43 H 7.616304 1.078156 9.830086 2.948188 8.501343 44 H 3.141890 8.528889 6.375800 8.569012 1.079159 45 H 9.064976 2.733020 11.388588 2.164217 9.522250 46 H 7.378371 4.052037 8.967296 2.148302 7.063686 47 H 10.797986 5.070229 13.265883 3.409751 10.878083 48 H 9.446218 5.903151 11.273810 3.409570 8.823156 26 27 28 29 30 26 C 0.000000 27 C 2.414481 0.000000 28 C 1.385777 2.789779 0.000000 29 C 2.788508 1.387246 2.425742 0.000000 30 C 2.415221 2.415911 1.404037 1.402489 0.000000 31 C 3.721311 3.723247 2.454824 2.455347 1.428816 32 H 6.812216 6.162588 8.084319 7.543476 8.412224 33 H 5.769738 4.951153 6.866835 6.192954 7.056533 34 H 7.076521 6.495416 8.295871 7.805072 8.625496 35 H 6.275028 4.757956 7.222681 5.946266 7.088660 36 H 7.709833 6.423365 8.778104 7.668117 8.767436 37 H 6.502923 5.579846 7.607216 6.831722 7.758142 38 H 7.013659 5.323263 7.872968 6.406712 7.615227 39 H 8.930141 7.166477 9.834444 8.258975 9.542353 40 H 11.172957 10.301749 12.421728 11.641851 12.644698 41 H 11.315792 9.623386 12.271966 10.724719 12.009855 42 H 9.206996 8.530535 10.324585 9.724775 10.567629 43 H 2.921912 4.322082 4.256401 5.321122 5.301720 44 H 9.704563 8.214177 10.420058 9.042680 10.122057 45 H 1.082822 3.402832 2.128571 3.871193 3.388725 46 H 3.392885 1.081583 3.871336 2.144123 3.397536 47 H 2.145602 3.872593 1.082823 3.406925 2.158007 48 H 3.871451 2.146702 3.407080 1.082946 2.156379 31 32 33 34 35 31 C 0.000000 32 H 9.813826 0.000000 33 H 8.372313 3.282250 0.000000 34 H 9.986705 2.644594 1.773299 0.000000 35 H 8.332365 3.059624 4.265250 4.766432 0.000000 36 H 10.050700 2.494612 4.733022 4.569738 1.773769 37 H 9.069511 2.470475 4.858612 4.898959 1.771266 38 H 8.784329 4.055380 2.585989 3.475076 3.497578 39 H 10.701441 4.312728 4.550945 4.604340 3.579605 40 H 14.009115 4.501838 6.175575 4.690255 6.482742 41 H 13.169884 5.790664 6.622762 6.146598 5.587262 42 H 11.839845 4.948802 3.597120 2.557259 6.880650 43 H 6.635397 5.145045 4.702852 5.372697 5.960979 44 H 11.102912 7.040719 4.764090 5.202090 7.218636 45 H 4.581467 6.837525 5.978953 7.095059 6.730125 46 H 4.596752 5.609158 4.457289 5.997365 3.916206 47 H 2.676377 8.955679 7.757159 9.132362 8.235493 48 H 2.677365 8.075783 6.674378 8.328726 6.166626 36 37 38 39 40 36 H 0.000000 37 H 1.768749 0.000000 38 H 4.017409 4.829199 0.000000 39 H 3.181925 4.726703 2.479959 0.000000 40 H 4.990127 6.174848 6.117399 4.947312 0.000000 41 H 4.538895 6.301873 4.837085 2.490070 4.296735 42 H 6.475849 7.219316 4.552978 5.390739 4.730344 43 H 6.827380 5.591847 6.707241 8.408979 9.332216 44 H 7.388685 8.426241 3.749489 4.815634 7.259369 45 H 8.006446 6.703480 7.536442 9.419013 11.192813 46 H 5.612933 4.989019 4.410253 6.157996 9.566206 47 H 9.754506 8.511370 8.902930 10.887336 13.313201 48 H 7.924098 7.253018 6.489742 8.244849 11.998083 41 42 43 44 45 41 H 0.000000 42 H 6.287607 0.000000 43 H 10.517188 7.598627 0.000000 44 H 5.996209 4.169261 9.327131 0.000000 45 H 11.733642 9.248137 2.263803 10.176031 0.000000 46 H 8.617216 7.984433 4.797532 7.463236 4.296766 47 H 13.316425 11.135025 4.703012 11.348041 2.449730 48 H 10.687552 10.130468 6.340385 9.010794 4.954111 46 47 48 46 H 0.000000 47 H 4.954153 0.000000 48 H 2.473606 4.301790 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): 0.2713044 0.0617613 0.0587180 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 3074.8126988046 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.93D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-110302.chk" B after Tr= -0.002348 -0.002258 0.003270 Rot= 1.000000 0.000068 -0.000004 0.000028 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= 42548268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2066 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 2562 2103. Error on total polarization charges = 0.01250 SCF Done: E(RB3LYP) = -1795.81506734 A.U. after 13 cycles NFock= 13 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 -0.000112744 0.000013605 -0.000053070 2 9 0.000120941 0.000115388 -0.000014614 3 9 -0.000027135 -0.000008665 0.000015894 4 8 0.000103656 0.000351410 0.000021271 5 7 -0.000036687 0.000021507 -0.000232357 6 7 0.000116132 0.000034049 0.000078861 7 7 0.000312272 -0.000206360 0.000016611 8 7 -0.000124480 0.000008833 0.000004278 9 7 -0.000154825 -0.000041669 0.000075621 10 6 0.000029679 -0.000156357 0.000226992 11 6 -0.000011211 0.000107133 -0.000211132 12 6 -0.000200493 0.000061185 -0.000136135 13 6 0.000065398 0.000020925 -0.000196231 14 6 0.000029712 0.000092513 0.000035015 15 6 0.000168342 -0.000088865 0.000070859 16 6 0.000099399 -0.000043753 0.000076411 17 6 0.000151873 -0.000025867 0.000146968 18 6 -0.000075136 0.000089285 -0.000179072 19 6 -0.000101960 0.000002824 -0.000089314 20 6 -0.000142856 -0.000059502 0.000036437 21 6 0.000236201 0.000323201 -0.000176264 22 6 -0.000025340 -0.000055228 0.000066671 23 6 0.000084444 0.000038619 -0.000026370 24 6 0.000006852 0.000028796 -0.000111133 25 6 -0.000123949 -0.000233443 0.000277969 26 6 -0.000065100 0.000054689 -0.000153963 27 6 -0.000100416 -0.000108317 0.000238014 28 6 -0.000143046 0.000032929 -0.000153457 29 6 0.000117837 -0.000048048 0.000224752 30 6 0.000018856 0.000005435 0.000013764 31 6 0.000313685 0.000081894 -0.000145221 32 1 -0.000033262 -0.000071376 0.000051229 33 1 0.000038858 -0.000078393 -0.000003040 34 1 -0.000131722 -0.000087102 0.000096219 35 1 -0.000015523 0.000042456 0.000060745 36 1 -0.000096293 0.000036708 -0.000023382 37 1 0.000014117 -0.000034518 0.000007897 38 1 -0.000229226 -0.000212995 0.000019807 39 1 0.000052651 -0.000017018 -0.000004017 40 1 0.000018843 0.000006581 -0.000028768 41 1 0.000004779 -0.000002364 0.000046316 42 1 -0.000072320 0.000013327 0.000019418 43 1 -0.000022999 0.000003473 -0.000030001 44 1 -0.000011069 0.000024612 0.000027402 45 1 -0.000017848 -0.000024493 0.000033445 46 1 -0.000110626 -0.000031335 0.000018086 47 1 0.000037355 0.000025059 -0.000056678 48 1 0.000044384 -0.000000768 0.000017265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351410 RMS 0.000112093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000332278 RMS 0.000097892 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= -3.80D-05 DEPred=-4.75D-05 R= 8.01D-01 TightC=F SS= 1.41D+00 RLast= 9.30D-02 DXNew= 4.2426D-01 2.7915D-01 Trust test= 8.01D-01 RLast= 9.30D-02 DXMaxT set to 2.79D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00231 0.00250 0.00534 0.00630 0.00784 Eigenvalues --- 0.00918 0.01105 0.01173 0.01411 0.01567 Eigenvalues --- 0.01592 0.01679 0.01695 0.01703 0.01753 Eigenvalues --- 0.01926 0.02042 0.02053 0.02113 0.02119 Eigenvalues --- 0.02133 0.02141 0.02155 0.02156 0.02162 Eigenvalues --- 0.02186 0.02195 0.02226 0.02237 0.02261 Eigenvalues --- 0.02279 0.02284 0.02288 0.02342 0.02453 Eigenvalues --- 0.02495 0.02526 0.02688 0.03641 0.04592 Eigenvalues --- 0.04834 0.04930 0.05387 0.05498 0.05630 Eigenvalues --- 0.05858 0.06566 0.06861 0.09421 0.12805 Eigenvalues --- 0.14319 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16016 0.16102 0.17055 Eigenvalues --- 0.17187 0.18513 0.19324 0.21690 0.22070 Eigenvalues --- 0.22433 0.22605 0.23143 0.23645 0.23872 Eigenvalues --- 0.23946 0.24144 0.24629 0.24789 0.24991 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25294 Eigenvalues --- 0.25492 0.26156 0.26567 0.27337 0.28319 Eigenvalues --- 0.28517 0.28779 0.31299 0.32146 0.34567 Eigenvalues --- 0.34646 0.34690 0.34755 0.34953 0.35186 Eigenvalues --- 0.35251 0.35576 0.35619 0.35635 0.35718 Eigenvalues --- 0.35767 0.35793 0.35806 0.36078 0.36114 Eigenvalues --- 0.36232 0.37269 0.41014 0.41414 0.41996 Eigenvalues --- 0.42413 0.42738 0.43233 0.45016 0.45191 Eigenvalues --- 0.46006 0.46409 0.46615 0.46987 0.47337 Eigenvalues --- 0.47588 0.47918 0.48198 0.48655 0.50610 Eigenvalues --- 0.50980 0.52229 0.52659 0.54022 0.57735 Eigenvalues --- 0.60738 0.65320 1.30282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.87816363D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.05239 0.25292 0.19858 0.60089 Iteration 1 RMS(Cart)= 0.01271339 RMS(Int)= 0.00003388 Iteration 2 RMS(Cart)= 0.00007472 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33552 -0.00010 0.00217 -0.00236 -0.00020 3.33532 R2 3.25636 0.00007 0.00202 -0.00201 0.00002 3.25637 R3 2.58212 0.00001 0.00102 -0.00105 -0.00003 2.58209 R4 2.55843 0.00002 -0.00422 0.00437 0.00016 2.55858 R5 2.67672 -0.00004 -0.00269 0.00263 -0.00006 2.67666 R6 1.84120 -0.00018 -0.00028 0.00018 -0.00010 1.84111 R7 2.57122 -0.00022 -0.00068 0.00040 -0.00028 2.57095 R8 2.75630 -0.00011 -0.00146 0.00141 -0.00005 2.75625 R9 2.54552 0.00004 0.00226 -0.00221 0.00005 2.54557 R10 2.44870 -0.00009 -0.00198 0.00196 -0.00002 2.44868 R11 2.61288 -0.00025 -0.00108 0.00081 -0.00026 2.61262 R12 2.50246 0.00008 0.00067 -0.00059 0.00008 2.50254 R13 2.50260 -0.00019 -0.00259 0.00241 -0.00018 2.50242 R14 2.56556 -0.00012 -0.00116 0.00105 -0.00011 2.56546 R15 2.18551 -0.00018 -0.00058 0.00054 -0.00004 2.18547 R16 2.97345 -0.00020 0.00137 -0.00204 -0.00068 2.97277 R17 2.93666 -0.00019 -0.00001 -0.00037 -0.00037 2.93629 R18 2.91812 -0.00031 -0.00057 0.00023 -0.00035 2.91778 R19 2.90870 -0.00015 -0.00033 0.00014 -0.00019 2.90851 R20 2.85687 -0.00002 -0.00053 0.00042 -0.00011 2.85675 R21 2.06273 0.00009 0.00097 -0.00084 0.00013 2.06286 R22 2.06050 0.00002 0.00021 -0.00016 0.00005 2.06054 R23 2.05547 0.00016 0.00035 -0.00019 0.00016 2.05563 R24 2.63650 -0.00015 -0.00064 0.00056 -0.00009 2.63642 R25 2.64448 -0.00020 -0.00027 0.00008 -0.00019 2.64429 R26 2.05796 -0.00004 -0.00036 0.00037 0.00001 2.05797 R27 2.06241 0.00009 0.00028 -0.00022 0.00006 2.06247 R28 2.06356 0.00004 0.00016 -0.00012 0.00005 2.06361 R29 2.61710 0.00006 -0.00014 0.00021 0.00008 2.61717 R30 2.63155 0.00011 -0.00036 0.00048 0.00012 2.63167 R31 2.04340 0.00003 0.00032 -0.00029 0.00003 2.04343 R32 2.59373 0.00010 -0.00002 0.00015 0.00012 2.59386 R33 2.78588 -0.00006 -0.00002 -0.00009 -0.00010 2.78578 R34 2.61756 -0.00005 0.00061 -0.00070 -0.00009 2.61747 R35 2.04422 -0.00003 -0.00006 0.00002 -0.00005 2.04418 R36 2.61594 -0.00006 0.00057 -0.00066 -0.00008 2.61586 R37 2.04527 -0.00004 0.00002 -0.00008 -0.00006 2.04521 R38 2.03897 0.00004 0.00040 -0.00038 0.00002 2.03898 R39 2.03742 -0.00004 -0.00007 0.00002 -0.00006 2.03736 R40 2.65498 -0.00011 -0.00113 0.00106 -0.00007 2.65490 R41 2.65388 -0.00030 -0.00067 0.00034 -0.00034 2.65355 R42 2.03931 -0.00000 0.00001 -0.00005 -0.00004 2.03928 R43 2.61874 0.00008 0.00009 0.00001 0.00009 2.61883 R44 2.04624 0.00004 0.00057 -0.00055 0.00002 2.04626 R45 2.62152 0.00015 0.00009 0.00007 0.00016 2.62167 R46 2.04390 0.00008 0.00037 -0.00027 0.00011 2.04400 R47 2.65324 -0.00016 -0.00067 0.00051 -0.00016 2.65308 R48 2.04624 -0.00000 0.00021 -0.00022 -0.00001 2.04623 R49 2.65032 -0.00012 -0.00054 0.00043 -0.00011 2.65021 R50 2.04647 -0.00002 0.00023 -0.00027 -0.00004 2.04643 R51 2.70007 0.00018 0.00107 -0.00089 0.00018 2.70025 A1 1.55739 -0.00009 -0.00127 0.00113 -0.00014 1.55725 A2 1.89266 -0.00027 0.00079 -0.00149 -0.00071 1.89195 A3 2.10386 -0.00033 -0.00089 0.00048 -0.00041 2.10345 A4 1.90490 0.00006 -0.00096 0.00111 0.00015 1.90504 A5 2.27442 0.00027 0.00186 -0.00159 0.00027 2.27469 A6 1.96729 0.00003 0.00135 -0.00146 -0.00011 1.96719 A7 1.79693 -0.00019 -0.00026 -0.00041 -0.00067 1.79626 A8 1.79807 -0.00018 0.00011 -0.00093 -0.00082 1.79725 A9 1.87092 0.00003 0.00079 -0.00097 -0.00018 1.87075 A10 1.90330 -0.00011 0.00001 -0.00037 -0.00036 1.90294 A11 1.92618 0.00003 -0.00031 0.00040 0.00009 1.92627 A12 1.92099 0.00018 0.00139 -0.00114 0.00025 1.92124 A13 1.90682 -0.00012 -0.00294 0.00312 0.00018 1.90700 A14 1.93460 -0.00001 0.00106 -0.00106 0.00001 1.93460 A15 1.94819 -0.00018 -0.00233 0.00194 -0.00038 1.94781 A16 1.98064 0.00004 -0.00035 -0.00007 -0.00041 1.98022 A17 1.85369 0.00008 0.00060 -0.00024 0.00036 1.85406 A18 1.92090 0.00007 -0.00086 0.00075 -0.00010 1.92080 A19 1.89153 0.00001 0.00206 -0.00176 0.00030 1.89184 A20 1.86366 -0.00001 0.00125 -0.00092 0.00032 1.86398 A21 1.96150 -0.00017 0.00017 -0.00058 -0.00041 1.96109 A22 1.88730 -0.00003 0.00038 -0.00066 -0.00028 1.88702 A23 1.87254 0.00020 0.00132 -0.00065 0.00067 1.87321 A24 1.89427 -0.00001 -0.00274 0.00234 -0.00040 1.89387 A25 1.94421 0.00001 -0.00018 0.00047 0.00029 1.94449 A26 1.90256 0.00000 0.00116 -0.00102 0.00014 1.90270 A27 2.15376 -0.00032 0.00044 -0.00081 -0.00037 2.15339 A28 2.10740 0.00020 -0.00070 0.00093 0.00024 2.10764 A29 2.02197 0.00012 0.00022 -0.00009 0.00013 2.02210 A30 1.93051 -0.00009 -0.00366 0.00346 -0.00020 1.93031 A31 1.93319 -0.00005 0.00019 -0.00026 -0.00008 1.93311 A32 1.91470 0.00004 0.00107 -0.00094 0.00013 1.91483 A33 1.90030 0.00005 0.00086 -0.00086 0.00000 1.90031 A34 1.89558 0.00003 0.00099 -0.00097 0.00002 1.89560 A35 1.88865 0.00003 0.00066 -0.00052 0.00013 1.88878 A36 1.97662 0.00009 0.00005 0.00016 0.00022 1.97684 A37 2.10194 0.00007 0.00148 -0.00150 -0.00002 2.10192 A38 2.20401 -0.00015 -0.00143 0.00125 -0.00017 2.20384 A39 2.08501 -0.00018 -0.00045 0.00025 -0.00020 2.08481 A40 2.03199 0.00021 0.00053 -0.00029 0.00024 2.03224 A41 2.16619 -0.00003 -0.00009 0.00004 -0.00005 2.16614 A42 2.13587 -0.00008 -0.00047 0.00038 -0.00009 2.13577 A43 2.06132 0.00000 -0.00278 0.00281 0.00003 2.06136 A44 2.08596 0.00008 0.00325 -0.00320 0.00006 2.08601 A45 1.99622 -0.00003 -0.00056 0.00056 -0.00000 1.99622 A46 2.08072 -0.00022 -0.00207 0.00163 -0.00044 2.08028 A47 2.20624 0.00025 0.00263 -0.00219 0.00044 2.20668 A48 2.04383 -0.00003 0.00091 -0.00096 -0.00005 2.04378 A49 2.11348 0.00002 0.00021 -0.00019 0.00003 2.11351 A50 2.12588 0.00001 -0.00113 0.00115 0.00002 2.12590 A51 2.06562 0.00001 0.00131 -0.00131 -0.00000 2.06562 A52 2.11970 0.00001 0.00094 -0.00096 -0.00002 2.11968 A53 2.09786 -0.00001 -0.00225 0.00227 0.00002 2.09788 A54 1.92689 0.00010 0.00060 -0.00019 0.00042 1.92731 A55 2.14705 0.00001 -0.00019 0.00021 0.00002 2.14706 A56 2.20922 -0.00011 -0.00040 -0.00003 -0.00043 2.20879 A57 1.92720 -0.00001 0.00043 -0.00040 0.00003 1.92723 A58 2.10292 0.00000 0.00060 -0.00067 -0.00007 2.10285 A59 2.25306 0.00000 -0.00103 0.00107 0.00004 2.25310 A60 2.06675 -0.00003 0.00083 -0.00091 -0.00008 2.06667 A61 2.08354 0.00003 0.00106 -0.00104 0.00002 2.08356 A62 2.13289 0.00000 -0.00189 0.00195 0.00006 2.13295 A63 2.12254 0.00024 0.00189 -0.00141 0.00048 2.12301 A64 2.09226 -0.00019 -0.00194 0.00158 -0.00036 2.09190 A65 2.06839 -0.00005 0.00005 -0.00017 -0.00012 2.06827 A66 1.99796 0.00022 0.00050 0.00042 0.00092 1.99889 A67 2.12646 -0.00007 -0.00007 -0.00029 -0.00036 2.12610 A68 2.15875 -0.00014 -0.00044 -0.00012 -0.00056 2.15820 A69 2.11217 0.00003 -0.00002 0.00008 0.00006 2.11223 A70 2.10053 -0.00003 -0.00062 0.00056 -0.00006 2.10047 A71 2.07047 0.00000 0.00064 -0.00064 -0.00000 2.07047 A72 2.11074 -0.00001 -0.00086 0.00086 0.00000 2.11074 A73 2.07706 -0.00008 -0.00229 0.00210 -0.00019 2.07687 A74 2.09538 0.00009 0.00314 -0.00296 0.00018 2.09557 A75 2.09318 0.00009 0.00103 -0.00088 0.00015 2.09333 A76 2.09831 0.00003 0.00106 -0.00096 0.00010 2.09842 A77 2.09168 -0.00012 -0.00209 0.00184 -0.00025 2.09143 A78 2.09428 0.00013 0.00173 -0.00151 0.00023 2.09450 A79 2.09778 -0.00002 0.00036 -0.00037 -0.00001 2.09777 A80 2.09113 -0.00011 -0.00209 0.00187 -0.00022 2.09091 A81 2.08760 -0.00019 -0.00194 0.00163 -0.00032 2.08728 A82 2.09647 0.00008 0.00063 -0.00048 0.00015 2.09662 A83 2.09911 0.00011 0.00131 -0.00114 0.00017 2.09928 A84 3.14063 -0.00001 -0.00036 0.00018 -0.00019 3.14044 A85 3.14128 -0.00002 -0.00030 0.00011 -0.00019 3.14109 D1 0.00915 -0.00001 -0.00058 0.00043 -0.00016 0.00900 D2 3.11520 0.00002 0.00268 -0.00185 0.00082 3.11602 D3 -0.00670 0.00001 0.00062 -0.00065 -0.00002 -0.00672 D4 3.13172 0.00000 0.00030 -0.00039 -0.00009 3.13164 D5 -2.74929 -0.00022 0.00417 -0.00603 -0.00186 -2.75115 D6 -0.67006 -0.00004 0.00628 -0.00814 -0.00186 -0.67191 D7 1.45899 -0.00011 0.00741 -0.00944 -0.00203 1.45696 D8 3.13686 -0.00002 -0.00136 0.00124 -0.00011 3.13674 D9 -0.00070 -0.00006 -0.00135 0.00098 -0.00037 -0.00107 D10 -1.01900 0.00004 -0.00474 0.00618 0.00144 -1.01756 D11 1.07151 -0.00010 -0.00780 0.00830 0.00050 1.07201 D12 3.12130 -0.00000 -0.00553 0.00641 0.00088 3.12218 D13 2.11759 0.00008 -0.00476 0.00652 0.00176 2.11935 D14 -2.07509 -0.00005 -0.00781 0.00863 0.00082 -2.07427 D15 -0.02530 0.00004 -0.00555 0.00675 0.00120 -0.02410 D16 -0.00319 0.00007 0.00149 -0.00098 0.00051 -0.00268 D17 -3.13748 0.00000 -0.00081 0.00065 -0.00016 -3.13764 D18 -3.14022 0.00003 0.00150 -0.00128 0.00022 -3.14000 D19 0.00867 -0.00004 -0.00079 0.00034 -0.00045 0.00822 D20 -0.00892 0.00000 0.00036 -0.00007 0.00029 -0.00863 D21 -3.11249 -0.00003 -0.00319 0.00243 -0.00076 -3.11325 D22 0.00365 0.00001 0.00013 -0.00045 -0.00031 0.00334 D23 -3.13414 -0.00000 -0.00010 -0.00001 -0.00011 -3.13425 D24 0.00440 0.00003 0.00082 -0.00069 0.00013 0.00452 D25 -3.14060 0.00001 -0.00049 0.00039 -0.00010 -3.14070 D26 0.00548 -0.00005 -0.00092 0.00051 -0.00041 0.00507 D27 3.13945 0.00002 0.00148 -0.00118 0.00030 3.13974 D28 -0.00627 0.00001 0.00004 0.00013 0.00017 -0.00610 D29 3.13880 0.00004 0.00137 -0.00098 0.00040 3.13920 D30 -0.89759 -0.00003 0.00332 -0.00184 0.00149 -0.89610 D31 1.28518 -0.00005 0.00002 0.00069 0.00071 1.28589 D32 -2.95586 0.00001 0.00174 -0.00063 0.00111 -2.95475 D33 -2.96539 -0.00001 0.00208 -0.00020 0.00188 -2.96351 D34 -0.78262 -0.00004 -0.00122 0.00233 0.00111 -0.78151 D35 1.25952 0.00002 0.00049 0.00101 0.00151 1.26103 D36 1.18978 -0.00004 0.00178 -0.00019 0.00160 1.19137 D37 -2.91064 -0.00006 -0.00152 0.00234 0.00082 -2.90982 D38 -0.86850 -0.00000 0.00020 0.00102 0.00122 -0.86728 D39 1.15736 -0.00027 -0.01275 -0.00141 -0.01416 1.14320 D40 -0.92910 -0.00012 -0.01151 -0.00178 -0.01329 -0.94239 D41 -3.02383 -0.00013 -0.01107 -0.00231 -0.01338 -3.03722 D42 -3.07804 -0.00019 -0.01098 -0.00346 -0.01444 -3.09248 D43 1.11869 -0.00004 -0.00974 -0.00383 -0.01357 1.10512 D44 -0.97604 -0.00005 -0.00930 -0.00437 -0.01366 -0.98971 D45 -0.96659 -0.00022 -0.01306 -0.00099 -0.01404 -0.98063 D46 -3.05304 -0.00007 -0.01182 -0.00135 -0.01317 -3.06622 D47 1.13540 -0.00008 -0.01137 -0.00189 -0.01326 1.12214 D48 -3.09904 0.00012 0.00596 0.00397 0.00993 -3.08911 D49 0.05416 0.00012 0.00906 0.00110 0.01016 0.06433 D50 1.13123 0.00012 0.00695 0.00304 0.00998 1.14121 D51 -1.99875 0.00013 0.01004 0.00017 0.01022 -1.98854 D52 -0.98857 -0.00002 0.00648 0.00307 0.00954 -0.97903 D53 2.16463 -0.00002 0.00957 0.00020 0.00978 2.17441 D54 1.12680 -0.00002 0.00167 -0.00245 -0.00078 1.12602 D55 -0.98185 0.00002 0.00289 -0.00349 -0.00061 -0.98246 D56 -3.06566 -0.00001 0.00128 -0.00209 -0.00081 -3.06647 D57 -1.08881 0.00001 0.00453 -0.00440 0.00013 -1.08868 D58 3.08572 0.00005 0.00575 -0.00544 0.00031 3.08603 D59 1.00192 0.00002 0.00414 -0.00404 0.00010 1.00202 D60 -3.12096 -0.00002 0.00233 -0.00271 -0.00038 -3.12134 D61 1.05357 0.00001 0.00355 -0.00375 -0.00020 1.05337 D62 -1.03024 -0.00001 0.00194 -0.00234 -0.00040 -1.03063 D63 1.92400 0.00008 0.00225 -0.00251 -0.00026 1.92374 D64 -1.25811 0.00011 0.00601 -0.00515 0.00087 -1.25724 D65 -2.16184 -0.00008 -0.00179 0.00062 -0.00117 -2.16301 D66 0.93924 -0.00004 0.00197 -0.00201 -0.00004 0.93920 D67 -0.11231 -0.00003 0.00092 -0.00160 -0.00068 -0.11299 D68 2.98877 0.00000 0.00467 -0.00423 0.00044 2.98922 D69 0.00943 0.00005 0.00239 -0.00173 0.00065 0.01009 D70 -3.13332 -0.00000 0.00211 -0.00207 0.00003 -3.13328 D71 3.13993 0.00005 -0.00058 0.00101 0.00043 3.14036 D72 -0.00281 -0.00000 -0.00086 0.00067 -0.00019 -0.00300 D73 3.13345 -0.00001 -0.00234 0.00227 -0.00008 3.13338 D74 0.00124 0.00001 -0.00269 0.00295 0.00026 0.00150 D75 0.00264 -0.00000 0.00053 -0.00039 0.00014 0.00278 D76 -3.12958 0.00001 0.00018 0.00030 0.00048 -3.12910 D77 -3.14135 -0.00005 0.00032 -0.00082 -0.00050 3.14133 D78 0.00114 -0.00004 0.00032 -0.00076 -0.00044 0.00069 D79 0.00136 0.00001 0.00059 -0.00049 0.00010 0.00146 D80 -3.13933 0.00001 0.00059 -0.00043 0.00016 -3.13917 D81 -0.00108 0.00001 0.00004 -0.00005 -0.00001 -0.00110 D82 -3.14059 0.00000 -0.00064 0.00065 0.00001 -3.14058 D83 3.13100 -0.00001 0.00036 -0.00071 -0.00035 3.13065 D84 -0.00851 -0.00002 -0.00032 -0.00001 -0.00033 -0.00884 D85 0.00338 -0.00001 -0.00057 0.00075 0.00019 0.00357 D86 -3.13470 -0.00000 -0.00021 0.00047 0.00026 -3.13444 D87 3.14085 -0.00001 -0.00033 0.00029 -0.00004 3.14081 D88 0.00277 0.00001 0.00002 0.00001 0.00003 0.00281 D89 -3.02307 -0.00000 0.00209 -0.00248 -0.00039 -3.02346 D90 0.11973 -0.00001 0.00225 -0.00280 -0.00056 0.11918 D91 0.12282 -0.00001 0.00184 -0.00199 -0.00015 0.12267 D92 -3.01756 -0.00002 0.00200 -0.00232 -0.00032 -3.01788 D93 3.14155 0.00000 0.00005 -0.00011 -0.00006 3.14149 D94 0.00040 -0.00000 0.00004 0.00001 0.00005 0.00045 D95 -0.00095 -0.00001 0.00005 -0.00017 -0.00012 -0.00107 D96 3.14109 -0.00001 0.00004 -0.00005 -0.00001 3.14108 D97 3.14152 -0.00001 -0.00034 0.00036 0.00002 3.14154 D98 -0.00053 -0.00000 -0.00034 0.00025 -0.00009 -0.00061 D99 -0.00213 -0.00000 0.00033 -0.00033 -0.00000 -0.00214 D100 3.13901 0.00000 0.00034 -0.00045 -0.00011 3.13890 D101 -3.13536 -0.00000 0.00041 -0.00054 -0.00013 -3.13549 D102 0.01434 0.00000 0.00116 -0.00119 -0.00003 0.01431 D103 0.00503 0.00000 0.00026 -0.00022 0.00004 0.00508 D104 -3.12845 0.00001 0.00101 -0.00087 0.00014 -3.12831 D105 3.13626 0.00000 -0.00051 0.00061 0.00010 3.13636 D106 -0.00422 -0.00000 -0.00099 0.00107 0.00008 -0.00413 D107 -0.00416 -0.00000 -0.00036 0.00030 -0.00007 -0.00422 D108 3.13855 -0.00001 -0.00084 0.00076 -0.00008 3.13847 D109 -0.00258 -0.00000 0.00000 -0.00002 -0.00002 -0.00260 D110 -3.13995 0.00000 0.00023 -0.00017 0.00006 -3.13989 D111 3.13104 -0.00001 -0.00074 0.00063 -0.00011 3.13093 D112 -0.00633 -0.00000 -0.00051 0.00048 -0.00004 -0.00637 D113 0.00085 0.00000 0.00021 -0.00014 0.00006 0.00091 D114 -3.13975 -0.00000 -0.00001 -0.00004 -0.00005 -3.13979 D115 3.14131 0.00001 0.00069 -0.00061 0.00008 3.14139 D116 0.00072 0.00000 0.00047 -0.00050 -0.00003 0.00069 D117 -0.00084 0.00000 -0.00016 0.00018 0.00001 -0.00082 D118 -3.14154 0.00000 0.00010 0.00001 0.00011 -3.14143 D119 3.13655 -0.00000 -0.00038 0.00032 -0.00006 3.13649 D120 -0.00415 0.00000 -0.00012 0.00015 0.00003 -0.00412 D121 0.00169 -0.00000 0.00006 -0.00009 -0.00003 0.00166 D122 -3.14079 -0.00000 -0.00021 0.00008 -0.00013 -3.14092 D123 -3.14089 0.00000 0.00028 -0.00020 0.00007 -3.14082 D124 -0.00019 -0.00000 0.00001 -0.00003 -0.00002 -0.00021 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.096995 0.001800 NO RMS Displacement 0.012727 0.001200 NO Predicted change in Energy=-1.617817D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.736038 -1.724703 2.551667 2 9 0 -3.573574 -1.094443 1.772962 3 9 0 -7.073376 -1.196034 -1.349908 4 8 0 -0.927766 0.276480 -1.328349 5 7 0 -2.114174 2.078344 0.688587 6 7 0 1.555458 -1.019650 0.220938 7 7 0 -1.797897 2.800495 -0.420192 8 7 0 -3.426398 3.835535 0.748619 9 7 0 8.695754 0.957757 -1.595444 10 6 0 -1.586546 -0.211792 -0.173415 11 6 0 -0.890606 -1.566366 0.220938 12 6 0 -1.429274 0.822885 0.975084 13 6 0 -3.077689 -0.474405 -0.475949 14 6 0 -0.802628 -2.528092 -0.977487 15 6 0 0.476418 -1.382780 0.839701 16 6 0 -3.992492 -0.902017 0.486693 17 6 0 -3.586723 -0.303094 -1.768070 18 6 0 2.658580 -0.974819 1.053118 19 6 0 -5.330479 -1.151132 0.230149 20 6 0 -4.923114 -0.539533 -2.080395 21 6 0 -3.088255 2.714681 1.367414 22 6 0 2.400297 -1.323296 2.355390 23 6 0 -5.769988 -0.960102 -1.069413 24 6 0 3.962335 -0.568972 0.497521 25 6 0 -2.613873 3.840361 -0.338950 26 6 0 5.141565 -0.639168 1.257964 27 6 0 4.043366 -0.097279 -0.822595 28 6 0 6.359405 -0.247487 0.725078 29 6 0 5.257602 0.296400 -1.366035 30 6 0 6.426994 0.225321 -0.595135 31 6 0 7.680602 0.630050 -1.148706 32 1 0 -1.523399 -2.023687 0.983869 33 1 0 -0.368101 1.037455 1.104812 34 1 0 -1.830736 0.441127 1.911239 35 1 0 -0.160877 -2.114701 -1.754179 36 1 0 -1.792419 -2.713016 -1.398559 37 1 0 -0.385649 -3.483770 -0.652984 38 1 0 -1.076818 1.237661 -1.384183 39 1 0 -2.906305 0.016191 -2.545487 40 1 0 -5.998162 -1.479545 1.015317 41 1 0 -5.300794 -0.403087 -3.085417 42 1 0 -3.506382 2.337417 2.287764 43 1 0 3.075467 -1.364136 3.194933 44 1 0 -2.616678 4.620908 -1.084120 45 1 0 5.115440 -1.009903 2.275019 46 1 0 3.140821 -0.042693 -1.416211 47 1 0 7.260655 -0.308446 1.322174 48 1 0 5.305974 0.659895 -2.384987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424519 0.000000 3 F 8.745783 4.691615 0.000000 4 O 4.671992 4.300914 6.319595 0.000000 5 N 5.104699 3.656816 6.282571 2.953356 0.000000 6 N 2.569212 5.359230 8.772426 3.201038 4.825190 7 N 5.977474 4.809729 6.683360 2.820023 1.360486 8 N 7.175870 5.037423 6.559036 4.819112 2.193913 9 N 9.367561 12.887750 15.917429 9.651301 11.105271 10 C 3.887077 2.918174 5.697207 1.416430 2.503231 11 C 2.846637 3.135253 6.389941 2.407853 3.872949 12 C 3.696539 2.985093 6.429425 2.419892 1.458543 13 C 5.027347 2.384942 4.153320 2.431581 2.966653 14 C 3.932919 4.159142 6.421477 2.829202 5.071016 15 C 1.764977 4.166120 7.863120 3.070068 4.325897 16 C 5.224933 1.366385 3.598805 3.751770 3.528653 17 C 6.274342 3.628404 3.623389 2.756685 3.724891 18 C 2.550323 6.274730 10.026686 4.483192 5.677488 19 C 6.520818 2.338846 2.352931 4.883735 4.580862 20 C 7.408551 4.120382 2.363945 4.146595 4.733993 21 C 5.977943 3.861273 6.209567 4.228437 1.347058 22 C 1.723198 6.006558 10.173294 5.215862 5.893203 23 C 7.484999 3.594632 1.353943 5.004328 5.068303 24 C 3.995525 7.661122 11.206833 5.287880 6.630893 25 C 7.109678 5.452843 6.802535 4.064864 2.100056 26 C 4.718127 8.742205 12.502635 6.660646 7.768835 27 C 4.997256 8.108577 11.183348 5.010752 6.703156 28 C 6.094330 10.023945 13.625158 7.589069 8.787057 29 C 6.314887 9.475095 12.420976 6.185515 7.857472 30 C 6.789104 10.361516 13.595952 7.391394 8.833639 31 C 8.213684 11.754425 14.867917 8.617499 10.070295 32 H 2.766304 2.385242 6.077316 3.315403 4.154861 33 H 3.307874 3.907233 7.481633 2.610093 2.074961 34 H 3.418962 2.326925 6.387538 3.367105 2.062934 35 H 4.415526 5.012799 6.984985 2.546997 5.231071 36 H 4.793136 3.981312 5.494735 3.112819 5.236109 37 H 3.823910 4.664436 7.102474 3.858690 5.977017 38 H 5.249092 4.651889 6.471689 0.974271 2.465609 39 H 6.502181 4.508632 4.501487 2.337475 3.916527 40 H 6.911579 2.569233 2.613570 5.855366 5.277376 41 H 8.364612 5.202414 2.604382 4.761562 5.527672 42 H 5.879506 3.470907 6.200111 4.896223 2.136055 43 H 2.452902 6.804740 11.121279 6.259199 6.713033 44 H 8.045274 6.460945 7.332777 4.667561 3.140004 45 H 4.445969 8.703918 12.717782 7.152579 8.020060 46 H 4.935200 7.507337 10.279320 4.082033 6.045159 47 H 6.788819 10.872052 14.607952 8.626566 9.694618 48 H 7.137309 9.960553 12.560421 6.334272 8.155823 6 7 8 9 10 6 N 0.000000 7 N 5.123431 0.000000 8 N 6.976400 2.255980 0.000000 9 N 7.628447 10.718843 12.677650 0.000000 10 C 3.268079 3.029759 4.540491 10.445846 0.000000 11 C 2.506417 4.505963 5.990762 10.078131 1.573124 12 C 3.587799 2.448187 3.621581 10.447105 1.553815 13 C 4.716885 3.516524 4.494079 11.912948 1.544021 14 C 3.045027 5.449309 7.096433 10.136679 2.574161 15 C 1.295785 4.925406 6.516984 8.886255 2.579426 16 C 5.555557 4.398554 4.778438 12.991752 2.588577 17 C 5.559823 3.827393 4.846409 12.348230 2.559681 18 C 1.382538 6.023606 7.762679 6.870022 4.484160 19 C 6.887198 5.340171 5.362945 14.300888 3.881012 20 C 6.891918 4.866111 5.420766 13.709508 3.857029 21 C 6.068254 2.206337 1.324221 12.277140 3.632290 22 C 2.315564 6.506484 7.946422 7.774643 4.850280 23 C 7.438462 5.508274 5.638776 14.601800 4.343267 24 C 2.464277 6.736154 8.605586 5.395986 5.600697 25 C 6.427792 1.324288 1.357581 11.738647 4.183629 26 C 3.752379 7.924873 9.679483 4.829530 6.891950 27 C 2.851212 6.532945 8.586799 4.832713 5.668373 28 C 4.891656 8.783133 10.603470 3.506560 7.996669 29 C 4.237492 7.546202 9.612965 3.508691 6.965842 30 C 5.093897 8.620380 10.579634 2.585412 8.036525 31 C 6.489594 9.751077 11.714966 1.156503 9.356278 32 H 3.327088 5.031845 6.165001 10.953216 2.150873 33 H 2.951778 2.734641 4.160445 9.457865 2.163120 34 H 4.056760 3.317117 3.926809 11.107237 2.198116 35 H 2.836553 5.349626 7.234150 9.375772 2.855242 36 H 4.086385 5.599646 7.082640 11.113735 2.792755 37 H 3.256306 6.445201 8.048781 10.153190 3.518235 38 H 3.821092 1.972734 4.101015 9.778861 1.956195 39 H 5.351019 3.673935 5.070407 11.678908 2.724054 40 H 7.609187 6.166170 5.910599 15.121762 4.741586 41 H 7.636775 5.443956 6.014908 14.141262 4.723557 42 H 6.415910 3.235180 2.149354 12.879243 4.030092 43 H 3.357639 7.359548 8.677285 7.741222 5.865836 44 H 7.136230 2.103594 2.152067 11.901732 5.024495 45 H 4.110087 8.341314 9.938368 5.627683 7.179724 46 H 2.479532 5.785042 7.928147 5.647150 4.890924 47 H 5.853870 9.734409 11.476700 3.489309 8.973243 48 H 4.866013 7.675127 9.806044 3.493237 7.290934 11 12 13 14 15 11 C 0.000000 12 C 2.562698 0.000000 13 C 2.541922 2.550633 0.000000 14 C 1.539116 3.928647 3.105652 0.000000 15 C 1.511729 2.918039 3.897147 2.499974 0.000000 16 C 3.183345 3.127923 1.395132 3.868226 4.508537 17 C 3.580650 3.667057 1.399300 3.650592 4.947252 18 C 3.693125 4.466361 5.957621 4.303019 2.230204 19 C 4.459258 4.435208 2.455930 4.884244 5.843395 20 C 4.755170 4.837257 2.446238 4.706291 6.196206 21 C 4.946861 2.546572 3.683526 6.181369 5.456607 22 C 3.930014 4.601842 6.224583 4.776853 2.449931 23 C 5.083398 5.118673 2.799388 5.209771 6.545301 24 C 4.962089 5.588808 7.107638 5.358980 3.595968 25 C 5.702265 3.497874 4.341785 6.651732 6.182259 26 C 6.190493 6.737473 8.401770 6.625609 4.742520 27 C 5.252737 5.833364 7.139454 5.423697 4.139910 28 C 7.386221 7.865858 9.515919 7.706789 5.992626 29 C 6.617314 7.104388 8.418044 6.697395 5.526720 30 C 7.577822 8.033904 9.531150 7.745637 6.328830 31 C 8.953534 9.356149 10.835740 9.053638 7.739866 32 H 1.091619 2.848141 2.635747 2.149617 2.104950 33 H 2.798951 1.090393 3.482297 4.151856 2.577020 34 H 2.787650 1.087794 2.844601 4.268255 3.130142 35 H 2.175836 4.205606 3.582211 1.089030 2.769489 36 H 2.179643 4.274185 2.741261 1.091415 3.453543 37 H 2.166831 4.720915 4.041621 1.092014 2.717614 38 H 3.236303 2.421240 2.785596 3.797562 3.771593 39 H 3.771027 3.902153 2.133787 3.654786 4.985924 40 H 5.169691 5.116399 3.429773 5.662535 6.477684 41 H 5.633380 5.742765 3.428791 5.403010 7.052839 42 H 5.133574 2.886401 3.965883 6.453319 5.639100 43 H 4.961379 5.477544 7.219995 5.814078 3.507495 44 H 6.554759 4.480539 5.152147 7.376337 7.022293 45 H 6.371930 6.919698 8.659212 6.921504 4.870288 46 H 4.610232 5.230037 6.303994 4.681931 3.739521 47 H 8.320945 8.770134 10.494863 8.673626 6.885698 48 H 7.081291 7.528626 8.672766 7.032733 6.155952 16 17 18 19 20 16 C 0.000000 17 C 2.367976 0.000000 18 C 6.675545 6.885791 0.000000 19 C 1.384948 2.784372 8.033270 0.000000 20 C 2.754522 1.392620 8.215257 2.424585 0.000000 21 C 3.830642 4.380262 6.836469 4.611448 5.083700 22 C 6.673624 7.340854 1.372610 8.019426 8.597838 23 C 2.363119 2.384623 8.691727 1.385107 1.384254 24 C 7.961803 7.886182 1.474170 9.314869 9.251903 25 C 5.007238 4.489659 7.274791 5.711289 5.248685 26 C 9.170329 9.244070 2.513929 10.534810 10.604354 27 C 8.181494 7.691198 2.491186 9.491461 9.065065 28 C 10.375308 10.253992 3.785859 11.735200 11.629755 29 C 9.509629 8.873731 3.771368 10.805119 10.239925 30 C 10.535982 10.096015 4.284625 11.866502 11.472399 31 C 11.886248 11.322852 5.713523 13.204624 12.692109 32 H 2.757127 3.845896 4.312061 3.977852 4.811495 33 H 4.156901 4.517748 3.634931 5.493645 5.777592 34 H 2.916600 4.144233 4.784897 4.196374 5.143698 35 H 4.601454 3.875375 4.138791 5.620569 5.026576 36 H 3.416755 3.027175 5.370609 4.196432 3.871715 37 H 4.579697 4.648332 4.298017 5.538273 5.594159 38 H 4.071800 2.970004 4.978825 5.138680 4.293847 39 H 3.349183 1.081337 6.700747 3.865672 2.143049 40 H 2.153066 3.866047 8.671526 1.081733 3.409221 41 H 3.836738 2.164127 8.989215 3.399034 1.082280 42 H 3.738194 4.840304 7.106477 4.441968 5.418928 43 H 7.583150 8.375081 2.216469 8.916011 9.616982 44 H 5.904491 5.065034 7.981747 6.512178 5.739544 45 H 9.282466 9.621528 2.744164 10.645124 10.952783 46 H 7.432607 6.741770 2.683096 8.700693 8.106481 47 H 11.299720 11.278973 4.657847 12.666463 12.652078 48 H 9.856347 8.965935 4.636976 11.101931 10.303671 21 22 23 24 25 21 C 0.000000 22 C 6.885169 0.000000 23 C 5.160799 8.866495 0.000000 24 C 7.826232 2.541779 9.865413 0.000000 25 C 2.098541 7.685358 5.791294 7.961684 0.000000 26 C 8.887644 3.030994 11.161616 1.404914 9.097424 27 C 7.972658 3.781849 9.854303 1.404196 7.749693 28 C 9.921961 4.414727 12.282109 2.429214 9.917781 29 C 9.108960 4.963528 11.102906 2.428874 8.693370 30 C 10.029380 5.226672 12.263626 2.810577 9.740196 31 C 11.253658 6.631431 13.544492 4.239485 10.813788 32 H 5.004799 4.215093 4.835359 5.696139 6.109505 33 H 3.206444 3.847222 6.156124 4.658550 3.870946 34 H 2.654458 4.605660 5.134728 6.048022 4.151078 35 H 6.452659 4.906577 5.767506 4.945737 6.594151 36 H 6.228137 5.796751 4.359140 6.427226 6.689119 37 H 7.057399 4.634594 5.960991 5.359540 7.662017 38 H 3.714667 5.712550 5.191829 5.674310 3.198296 39 H 4.756654 7.346622 3.366396 7.535285 4.424771 40 H 5.116939 8.506135 2.160552 10.015426 6.448942 41 H 5.868860 9.473963 2.143521 9.933304 5.724463 42 H 1.078982 6.949407 5.221894 8.211809 3.155161 43 H 7.613675 1.078126 9.828019 2.948703 8.481964 44 H 3.141036 8.504929 6.410246 8.527593 1.079138 45 H 9.055213 2.734351 11.387724 2.164156 9.492111 46 H 7.358877 4.051333 8.964621 2.148075 7.025319 47 H 10.781525 5.071541 13.264313 3.409815 10.838738 48 H 9.421557 5.903149 11.270850 3.409447 8.776423 26 27 28 29 30 26 C 0.000000 27 C 2.414210 0.000000 28 C 1.385827 2.789605 0.000000 29 C 2.788212 1.387329 2.425395 0.000000 30 C 2.415294 2.416090 1.403951 1.402433 0.000000 31 C 3.721517 3.723553 2.454934 2.455501 1.428909 32 H 6.812765 6.161430 8.084582 7.542335 8.411898 33 H 5.761158 4.946065 6.859637 6.188925 7.051433 34 H 7.085675 6.501446 8.304191 7.810634 8.632415 35 H 6.274241 4.755365 7.221308 5.943398 7.086546 36 H 7.709611 6.421074 8.777295 7.665536 8.765732 37 H 6.503351 5.577926 7.607125 6.829671 7.757113 38 H 7.012254 5.321064 7.870963 6.403996 7.612793 39 H 8.925466 7.160946 9.829523 8.253423 9.537194 40 H 11.174016 10.301498 12.422225 11.641179 12.644549 41 H 11.312098 9.619106 12.268021 10.720321 12.005724 42 H 9.203670 8.520609 10.317824 9.712024 10.556705 43 H 2.923386 4.322301 4.258090 5.321797 5.303180 44 H 9.661474 8.166141 10.370368 8.988054 10.067188 45 H 1.082834 3.402564 2.128625 3.870907 3.388766 46 H 3.392635 1.081640 3.871220 2.144356 3.397783 47 H 2.145703 3.872412 1.082816 3.406543 2.157770 48 H 3.871134 2.146756 3.406694 1.082926 2.156179 31 32 33 34 35 31 C 0.000000 32 H 9.813452 0.000000 33 H 8.368151 3.274130 0.000000 34 H 9.993223 2.651373 1.773480 0.000000 35 H 8.330010 3.059683 4.260617 4.770322 0.000000 36 H 10.048714 2.494697 4.728803 4.572182 1.773802 37 H 9.068278 2.470953 4.850941 4.905949 1.771300 38 H 8.781631 4.055058 2.595661 3.473134 3.494879 39 H 10.696281 4.304636 4.561814 4.604327 3.564301 40 H 14.008640 4.507836 6.167729 4.675371 6.492105 41 H 13.165671 5.783957 6.630584 6.141708 5.578581 42 H 11.826794 4.965037 3.596955 2.558413 6.881211 43 H 6.637111 5.145229 4.689819 5.383092 5.960787 44 H 11.043780 7.044322 4.763261 5.201966 7.200580 45 H 4.581637 6.838787 5.969111 7.105434 6.730123 46 H 4.597146 5.607109 4.453630 6.001865 3.912628 47 H 2.676263 8.956344 7.749620 9.141239 8.234418 48 H 2.677338 8.074103 6.672060 8.332949 6.163016 36 37 38 39 40 36 H 0.000000 37 H 1.768883 0.000000 38 H 4.014990 4.827451 0.000000 39 H 3.163030 4.710096 2.487497 0.000000 40 H 5.003651 6.188736 6.112319 4.947336 0.000000 41 H 4.526584 6.290151 4.840272 2.490160 4.296639 42 H 6.483326 7.230020 4.538220 5.395229 4.732577 43 H 6.827588 5.592731 6.706647 8.404720 9.332459 44 H 7.386793 8.417195 3.729284 4.839721 7.284065 45 H 8.007140 6.704865 7.535606 9.414805 11.194622 46 H 5.609617 4.985933 4.407812 6.151948 9.565453 47 H 9.754101 8.511750 8.901026 10.882613 13.313972 48 H 7.920654 7.250129 6.486559 8.239032 11.996781 41 42 43 44 45 41 H 0.000000 42 H 6.292960 0.000000 43 H 10.513238 7.605603 0.000000 44 H 6.037400 4.168394 9.302234 0.000000 45 H 11.730322 9.248813 2.265659 10.137825 0.000000 46 H 8.612608 7.973059 4.797201 7.416755 4.296487 47 H 13.312619 11.129333 4.705050 11.298251 2.449878 48 H 10.682887 10.114658 6.340928 8.952669 4.953805 46 47 48 46 H 0.000000 47 H 4.954030 0.000000 48 H 2.473872 4.301337 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): 0.2707920 0.0618733 0.0587755 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1339278993 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.94D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-110302.chk" B after Tr= 0.000253 0.000485 0.000500 Rot= 1.000000 -0.000046 -0.000059 -0.000009 Ang= -0.01 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42593472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2445. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3193 2902. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2445. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2275 2144. Error on total polarization charges = 0.01250 SCF Done: E(RB3LYP) = -1795.81507337 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000080466 0.000010064 -0.000059182 2 9 0.000053835 -0.000097381 -0.000030762 3 9 0.000018304 0.000007627 0.000020657 4 8 0.000018930 -0.000255416 0.000013857 5 7 -0.000121965 -0.000233798 0.000064157 6 7 0.000022282 -0.000045344 0.000082895 7 7 -0.000150147 0.000204129 0.000182299 8 7 0.000162728 -0.000085913 -0.000147549 9 7 -0.000118666 -0.000034844 0.000050664 10 6 0.000043823 0.000053484 0.000013549 11 6 -0.000006229 0.000045108 -0.000139520 12 6 0.000070947 0.000088871 0.000020299 13 6 0.000062603 0.000061506 -0.000124833 14 6 -0.000002439 0.000011327 0.000016641 15 6 0.000111781 -0.000117847 0.000077909 16 6 0.000024117 -0.000022219 0.000058648 17 6 0.000082774 -0.000051586 0.000051876 18 6 -0.000037277 0.000096264 -0.000067437 19 6 -0.000040018 0.000004047 -0.000024039 20 6 -0.000085277 -0.000042206 0.000028776 21 6 0.000157826 0.000065295 0.000013040 22 6 0.000029601 -0.000043717 0.000027627 23 6 0.000011252 0.000004366 -0.000050404 24 6 0.000041545 0.000005393 -0.000045742 25 6 -0.000167154 0.000202523 -0.000099054 26 6 -0.000026475 0.000043364 -0.000101330 27 6 -0.000048668 -0.000037682 0.000076895 28 6 -0.000118245 0.000004551 -0.000070835 29 6 0.000059674 -0.000040747 0.000152160 30 6 0.000004452 0.000006774 -0.000018518 31 6 0.000212673 0.000062507 -0.000084541 32 1 -0.000068377 -0.000085702 0.000085631 33 1 -0.000027646 0.000015140 -0.000030008 34 1 -0.000008413 0.000007361 -0.000020647 35 1 -0.000024922 0.000031397 0.000076591 36 1 -0.000067052 0.000017090 -0.000015297 37 1 -0.000007162 -0.000024734 0.000006800 38 1 0.000008752 0.000132940 -0.000038707 39 1 0.000066338 0.000033858 0.000016031 40 1 0.000004412 0.000006124 -0.000016105 41 1 -0.000004471 -0.000002141 0.000024965 42 1 -0.000035843 -0.000012642 0.000027673 43 1 0.000006177 -0.000002151 -0.000019684 44 1 -0.000010758 0.000032634 -0.000012509 45 1 -0.000013974 -0.000018974 0.000037035 46 1 -0.000055552 -0.000018618 0.000018328 47 1 0.000027468 0.000014843 -0.000026723 48 1 0.000024903 0.000005078 -0.000001579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255416 RMS 0.000074624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000318598 RMS 0.000071392 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.03D-06 DEPred=-1.62D-05 R= 3.73D-01 Trust test= 3.73D-01 RLast= 4.83D-02 DXMaxT set to 2.79D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00250 0.00333 0.00621 0.00726 0.00834 Eigenvalues --- 0.00920 0.01105 0.01171 0.01454 0.01580 Eigenvalues --- 0.01612 0.01690 0.01695 0.01739 0.01753 Eigenvalues --- 0.01926 0.02042 0.02053 0.02113 0.02119 Eigenvalues --- 0.02128 0.02141 0.02155 0.02156 0.02162 Eigenvalues --- 0.02186 0.02195 0.02226 0.02237 0.02260 Eigenvalues --- 0.02279 0.02284 0.02289 0.02348 0.02451 Eigenvalues --- 0.02494 0.02526 0.02810 0.03675 0.04699 Eigenvalues --- 0.04832 0.05037 0.05437 0.05498 0.05627 Eigenvalues --- 0.05859 0.06570 0.07279 0.09403 0.12890 Eigenvalues --- 0.14797 0.15897 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16013 0.16096 0.16977 Eigenvalues --- 0.17327 0.18573 0.19402 0.21876 0.22120 Eigenvalues --- 0.22373 0.22652 0.22829 0.23430 0.23654 Eigenvalues --- 0.23955 0.24229 0.24628 0.24789 0.24858 Eigenvalues --- 0.24993 0.25000 0.25000 0.25000 0.25046 Eigenvalues --- 0.25424 0.26302 0.27073 0.28170 0.28487 Eigenvalues --- 0.28652 0.30582 0.31514 0.32160 0.34562 Eigenvalues --- 0.34603 0.34674 0.34775 0.35003 0.35193 Eigenvalues --- 0.35236 0.35574 0.35616 0.35635 0.35714 Eigenvalues --- 0.35747 0.35791 0.35805 0.36079 0.36130 Eigenvalues --- 0.36226 0.37997 0.40934 0.41395 0.41917 Eigenvalues --- 0.42285 0.42725 0.43226 0.44781 0.45061 Eigenvalues --- 0.45880 0.46406 0.46816 0.46950 0.47277 Eigenvalues --- 0.47555 0.47865 0.48200 0.48490 0.50698 Eigenvalues --- 0.50935 0.52085 0.52957 0.53890 0.57644 Eigenvalues --- 0.60926 0.65357 1.30292 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.04912541D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.43769 0.36496 0.14899 0.04073 0.00764 Iteration 1 RMS(Cart)= 0.00975731 RMS(Int)= 0.00000918 Iteration 2 RMS(Cart)= 0.00002975 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33532 -0.00007 0.00023 -0.00051 -0.00028 3.33505 R2 3.25637 0.00008 0.00008 0.00011 0.00019 3.25656 R3 2.58209 0.00000 0.00006 -0.00008 -0.00002 2.58208 R4 2.55858 -0.00002 -0.00028 0.00035 0.00007 2.55865 R5 2.67666 -0.00001 0.00002 -0.00010 -0.00009 2.67658 R6 1.84111 0.00013 0.00004 0.00003 0.00007 1.84117 R7 2.57095 0.00015 0.00028 -0.00034 -0.00006 2.57088 R8 2.75625 0.00022 -0.00003 0.00034 0.00030 2.75655 R9 2.54557 -0.00003 -0.00002 0.00004 0.00003 2.54560 R10 2.44868 -0.00008 -0.00004 -0.00006 -0.00010 2.44858 R11 2.61262 -0.00011 0.00022 -0.00058 -0.00036 2.61225 R12 2.50254 0.00006 -0.00007 0.00020 0.00014 2.50268 R13 2.50242 0.00007 0.00013 -0.00024 -0.00011 2.50231 R14 2.56546 -0.00018 0.00008 -0.00038 -0.00031 2.56515 R15 2.18547 -0.00013 0.00001 -0.00011 -0.00010 2.18538 R16 2.97277 0.00006 0.00080 -0.00119 -0.00039 2.97238 R17 2.93629 0.00017 0.00035 -0.00030 0.00005 2.93634 R18 2.91778 -0.00016 0.00019 -0.00080 -0.00061 2.91717 R19 2.90851 -0.00009 0.00012 -0.00047 -0.00035 2.90816 R20 2.85675 0.00004 0.00013 -0.00017 -0.00003 2.85672 R21 2.06286 0.00014 -0.00011 0.00043 0.00031 2.06318 R22 2.06054 -0.00003 -0.00005 0.00005 -0.00000 2.06054 R23 2.05563 -0.00002 -0.00011 0.00024 0.00013 2.05577 R24 2.63642 -0.00001 0.00002 -0.00010 -0.00008 2.63633 R25 2.64429 -0.00011 0.00015 -0.00044 -0.00030 2.64400 R26 2.05797 -0.00006 -0.00005 -0.00004 -0.00009 2.05788 R27 2.06247 0.00006 -0.00001 0.00018 0.00016 2.06264 R28 2.06361 0.00002 -0.00003 0.00011 0.00007 2.06368 R29 2.61717 0.00003 -0.00008 0.00018 0.00010 2.61727 R30 2.63167 0.00007 -0.00011 0.00030 0.00018 2.63185 R31 2.04343 0.00004 -0.00002 0.00011 0.00009 2.04352 R32 2.59386 0.00004 -0.00012 0.00027 0.00015 2.59401 R33 2.78578 -0.00001 0.00011 -0.00021 -0.00010 2.78567 R34 2.61747 -0.00001 0.00011 -0.00019 -0.00008 2.61740 R35 2.04418 -0.00002 0.00004 -0.00010 -0.00007 2.04411 R36 2.61586 -0.00004 0.00010 -0.00022 -0.00011 2.61575 R37 2.04521 -0.00002 0.00006 -0.00014 -0.00009 2.04513 R38 2.03898 0.00004 0.00001 0.00007 0.00008 2.03906 R39 2.03736 -0.00001 0.00005 -0.00012 -0.00007 2.03730 R40 2.65490 -0.00008 0.00002 -0.00019 -0.00017 2.65474 R41 2.65355 -0.00013 0.00030 -0.00075 -0.00045 2.65310 R42 2.03928 0.00003 0.00006 -0.00004 0.00002 2.03929 R43 2.61883 0.00002 -0.00009 0.00019 0.00010 2.61893 R44 2.04626 0.00004 0.00001 0.00008 0.00009 2.04635 R45 2.62167 0.00007 -0.00014 0.00035 0.00021 2.62188 R46 2.04400 0.00004 -0.00009 0.00024 0.00015 2.04415 R47 2.65308 -0.00007 0.00013 -0.00036 -0.00023 2.65285 R48 2.04623 0.00001 0.00002 -0.00002 0.00000 2.04623 R49 2.65021 -0.00007 0.00007 -0.00026 -0.00018 2.65003 R50 2.04643 0.00000 0.00005 -0.00007 -0.00002 2.04641 R51 2.70025 0.00010 -0.00012 0.00042 0.00030 2.70055 A1 1.55725 -0.00003 0.00011 -0.00027 -0.00016 1.55710 A2 1.89195 0.00008 0.00058 -0.00084 -0.00026 1.89169 A3 2.10345 0.00032 0.00022 0.00018 0.00041 2.10385 A4 1.90504 -0.00023 -0.00017 -0.00022 -0.00040 1.90465 A5 2.27469 -0.00009 -0.00005 0.00005 -0.00001 2.27468 A6 1.96719 0.00006 0.00019 -0.00016 0.00003 1.96721 A7 1.79626 0.00022 0.00077 -0.00075 0.00002 1.79628 A8 1.79725 0.00014 0.00098 -0.00137 -0.00039 1.79687 A9 1.87075 -0.00000 0.00041 -0.00068 -0.00027 1.87047 A10 1.90294 -0.00002 0.00030 -0.00007 0.00024 1.90317 A11 1.92627 0.00003 -0.00028 0.00017 -0.00011 1.92616 A12 1.92124 0.00019 0.00010 0.00098 0.00108 1.92232 A13 1.90700 -0.00023 -0.00045 -0.00053 -0.00098 1.90602 A14 1.93460 0.00004 -0.00007 0.00011 0.00005 1.93465 A15 1.94781 -0.00016 0.00010 -0.00099 -0.00088 1.94692 A16 1.98022 0.00017 0.00057 -0.00021 0.00036 1.98058 A17 1.85406 0.00001 -0.00025 0.00065 0.00040 1.85445 A18 1.92080 -0.00000 0.00010 -0.00018 -0.00008 1.92072 A19 1.89184 0.00001 -0.00039 0.00027 -0.00012 1.89171 A20 1.86398 -0.00003 -0.00021 0.00060 0.00039 1.86438 A21 1.96109 0.00027 0.00037 0.00007 0.00044 1.96153 A22 1.88702 -0.00002 -0.00002 0.00031 0.00029 1.88731 A23 1.87321 -0.00017 -0.00027 -0.00012 -0.00039 1.87282 A24 1.89387 -0.00008 0.00020 -0.00044 -0.00024 1.89362 A25 1.94449 -0.00006 -0.00022 -0.00001 -0.00024 1.94426 A26 1.90270 0.00005 -0.00007 0.00022 0.00015 1.90285 A27 2.15339 -0.00001 0.00019 -0.00055 -0.00036 2.15303 A28 2.10764 -0.00005 -0.00013 0.00025 0.00011 2.10775 A29 2.02210 0.00006 -0.00006 0.00029 0.00023 2.02233 A30 1.93031 -0.00009 0.00004 -0.00059 -0.00055 1.92976 A31 1.93311 -0.00003 0.00001 -0.00019 -0.00018 1.93293 A32 1.91483 0.00003 -0.00007 0.00034 0.00027 1.91510 A33 1.90031 0.00004 0.00003 0.00004 0.00007 1.90038 A34 1.89560 0.00004 0.00007 0.00012 0.00018 1.89578 A35 1.88878 0.00001 -0.00008 0.00030 0.00022 1.88900 A36 1.97684 0.00001 -0.00024 0.00043 0.00019 1.97703 A37 2.10192 0.00008 0.00014 0.00005 0.00019 2.10211 A38 2.20384 -0.00009 0.00007 -0.00042 -0.00035 2.20349 A39 2.08481 -0.00002 0.00009 -0.00031 -0.00022 2.08458 A40 2.03224 0.00006 -0.00012 0.00046 0.00034 2.03258 A41 2.16614 -0.00004 0.00003 -0.00015 -0.00012 2.16602 A42 2.13577 -0.00003 0.00003 -0.00018 -0.00015 2.13562 A43 2.06136 -0.00005 -0.00011 -0.00006 -0.00017 2.06119 A44 2.08601 0.00008 0.00008 0.00024 0.00032 2.08633 A45 1.99622 -0.00003 -0.00004 -0.00003 -0.00007 1.99615 A46 2.08028 -0.00009 0.00036 -0.00094 -0.00058 2.07970 A47 2.20668 0.00012 -0.00032 0.00098 0.00065 2.20733 A48 2.04378 -0.00000 0.00006 -0.00009 -0.00003 2.04374 A49 2.11351 0.00001 -0.00001 0.00006 0.00005 2.11356 A50 2.12590 -0.00001 -0.00005 0.00003 -0.00002 2.12588 A51 2.06562 0.00000 0.00004 -0.00003 0.00002 2.06564 A52 2.11968 0.00001 0.00005 -0.00002 0.00003 2.11971 A53 2.09788 -0.00001 -0.00010 0.00005 -0.00005 2.09783 A54 1.92731 0.00006 -0.00050 0.00101 0.00051 1.92782 A55 2.14706 -0.00002 0.00002 -0.00004 -0.00002 2.14704 A56 2.20879 -0.00004 0.00047 -0.00096 -0.00048 2.20831 A57 1.92723 -0.00002 -0.00003 0.00003 0.00001 1.92724 A58 2.10285 0.00003 0.00011 -0.00010 0.00001 2.10286 A59 2.25310 -0.00000 -0.00008 0.00006 -0.00002 2.25308 A60 2.06667 -0.00002 0.00009 -0.00020 -0.00011 2.06657 A61 2.08356 0.00002 0.00001 0.00004 0.00005 2.08361 A62 2.13295 0.00001 -0.00010 0.00016 0.00005 2.13301 A63 2.12301 0.00010 -0.00040 0.00104 0.00064 2.12366 A64 2.09190 -0.00008 0.00029 -0.00078 -0.00050 2.09140 A65 2.06827 -0.00002 0.00011 -0.00026 -0.00015 2.06813 A66 1.99889 -0.00020 -0.00108 0.00134 0.00026 1.99914 A67 2.12610 0.00011 0.00046 -0.00045 0.00001 2.12611 A68 2.15820 0.00008 0.00062 -0.00090 -0.00027 2.15792 A69 2.11223 0.00001 -0.00006 0.00013 0.00007 2.11229 A70 2.10047 -0.00002 0.00003 -0.00014 -0.00012 2.10035 A71 2.07047 0.00001 0.00003 0.00002 0.00005 2.07051 A72 2.11074 -0.00001 -0.00003 -0.00001 -0.00005 2.11070 A73 2.07687 -0.00004 0.00009 -0.00043 -0.00034 2.07654 A74 2.09557 0.00006 -0.00006 0.00044 0.00038 2.09595 A75 2.09333 0.00006 -0.00009 0.00036 0.00027 2.09360 A76 2.09842 0.00001 -0.00006 0.00023 0.00017 2.09859 A77 2.09143 -0.00007 0.00015 -0.00059 -0.00044 2.09099 A78 2.09450 0.00007 -0.00015 0.00053 0.00038 2.09489 A79 2.09777 -0.00001 0.00002 -0.00002 -0.00000 2.09777 A80 2.09091 -0.00006 0.00013 -0.00051 -0.00038 2.09053 A81 2.08728 -0.00011 0.00022 -0.00075 -0.00053 2.08676 A82 2.09662 0.00004 -0.00011 0.00033 0.00022 2.09684 A83 2.09928 0.00006 -0.00011 0.00041 0.00030 2.09958 A84 3.14044 0.00000 0.00007 -0.00013 -0.00007 3.14038 A85 3.14109 -0.00000 0.00002 -0.00029 -0.00027 3.14082 D1 0.00900 -0.00000 -0.00004 -0.00033 -0.00037 0.00863 D2 3.11602 -0.00000 -0.00075 0.00140 0.00065 3.11668 D3 -0.00672 0.00001 0.00029 0.00020 0.00049 -0.00623 D4 3.13164 0.00001 0.00021 -0.00007 0.00014 3.13178 D5 -2.75115 -0.00016 0.00026 -0.00225 -0.00200 -2.75314 D6 -0.67191 0.00006 0.00077 -0.00151 -0.00074 -0.67265 D7 1.45696 0.00011 0.00071 -0.00130 -0.00059 1.45637 D8 3.13674 -0.00002 -0.00008 -0.00028 -0.00036 3.13638 D9 -0.00107 -0.00005 -0.00033 -0.00132 -0.00165 -0.00271 D10 -1.01756 -0.00003 -0.00205 0.00292 0.00087 -1.01669 D11 1.07201 0.00003 -0.00158 0.00261 0.00103 1.07305 D12 3.12218 -0.00001 -0.00181 0.00297 0.00115 3.12333 D13 2.11935 0.00001 -0.00174 0.00420 0.00246 2.12181 D14 -2.07427 0.00007 -0.00127 0.00390 0.00263 -2.07164 D15 -0.02410 0.00003 -0.00151 0.00426 0.00275 -0.02135 D16 -0.00268 0.00004 0.00027 0.00136 0.00163 -0.00105 D17 -3.13764 0.00001 0.00038 -0.00009 0.00029 -3.13735 D18 -3.14000 0.00001 -0.00001 0.00019 0.00018 -3.13982 D19 0.00822 -0.00002 0.00010 -0.00126 -0.00116 0.00706 D20 -0.00863 -0.00001 -0.00023 0.00036 0.00013 -0.00850 D21 -3.11325 -0.00001 0.00053 -0.00150 -0.00097 -3.11422 D22 0.00334 0.00002 0.00047 -0.00021 0.00026 0.00360 D23 -3.13425 0.00000 0.00007 -0.00015 -0.00008 -3.13433 D24 0.00452 0.00004 0.00029 0.00089 0.00119 0.00571 D25 -3.14070 0.00001 0.00022 -0.00003 0.00019 -3.14051 D26 0.00507 -0.00002 -0.00008 -0.00077 -0.00085 0.00422 D27 3.13974 0.00002 -0.00019 0.00075 0.00056 3.14030 D28 -0.00610 -0.00001 -0.00014 -0.00010 -0.00025 -0.00635 D29 3.13920 0.00001 -0.00007 0.00084 0.00077 3.13997 D30 -0.89610 0.00001 -0.00499 -0.00058 -0.00557 -0.90168 D31 1.28589 0.00001 -0.00432 -0.00179 -0.00611 1.27978 D32 -2.95475 0.00007 -0.00442 -0.00076 -0.00519 -2.95994 D33 -2.96351 -0.00007 -0.00565 -0.00064 -0.00629 -2.96980 D34 -0.78151 -0.00006 -0.00498 -0.00185 -0.00683 -0.78834 D35 1.26103 -0.00001 -0.00508 -0.00082 -0.00590 1.25513 D36 1.19137 -0.00009 -0.00533 -0.00107 -0.00640 1.18497 D37 -2.90982 -0.00009 -0.00467 -0.00228 -0.00694 -2.91676 D38 -0.86728 -0.00003 -0.00477 -0.00125 -0.00602 -0.87329 D39 1.14320 0.00010 0.00445 0.00070 0.00515 1.14834 D40 -0.94239 0.00001 0.00410 0.00056 0.00467 -0.93772 D41 -3.03722 0.00003 0.00420 0.00059 0.00479 -3.03243 D42 -3.09248 0.00019 0.00518 0.00040 0.00558 -3.08690 D43 1.10512 0.00010 0.00484 0.00026 0.00510 1.11022 D44 -0.98971 0.00013 0.00493 0.00029 0.00522 -0.98449 D45 -0.98063 0.00006 0.00463 0.00046 0.00509 -0.97554 D46 -3.06622 -0.00004 0.00429 0.00032 0.00461 -3.06160 D47 1.12214 -0.00001 0.00439 0.00035 0.00473 1.12687 D48 -3.08911 -0.00014 -0.00471 -0.00127 -0.00598 -3.09509 D49 0.06433 -0.00010 -0.00500 0.00067 -0.00432 0.06000 D50 1.14121 -0.00002 -0.00478 -0.00021 -0.00499 1.13622 D51 -1.98854 0.00003 -0.00506 0.00173 -0.00334 -1.99187 D52 -0.97903 -0.00013 -0.00455 -0.00116 -0.00572 -0.98475 D53 2.17441 -0.00008 -0.00484 0.00078 -0.00406 2.17035 D54 1.12602 0.00005 0.00158 -0.00052 0.00106 1.12708 D55 -0.98246 0.00007 0.00151 -0.00005 0.00146 -0.98100 D56 -3.06647 0.00006 0.00165 -0.00053 0.00112 -3.06535 D57 -1.08868 -0.00005 0.00068 0.00064 0.00132 -1.08736 D58 3.08603 -0.00003 0.00061 0.00110 0.00171 3.08774 D59 1.00202 -0.00004 0.00075 0.00063 0.00138 1.00340 D60 -3.12134 -0.00001 0.00110 -0.00013 0.00096 -3.12037 D61 1.05337 0.00001 0.00102 0.00033 0.00136 1.05473 D62 -1.03063 -0.00001 0.00116 -0.00014 0.00102 -1.02961 D63 1.92374 0.00006 0.00072 -0.00024 0.00049 1.92423 D64 -1.25724 0.00006 -0.00010 0.00175 0.00166 -1.25558 D65 -2.16301 -0.00002 0.00137 -0.00185 -0.00048 -2.16349 D66 0.93920 -0.00002 0.00055 0.00014 0.00069 0.93989 D67 -0.11299 -0.00003 0.00084 -0.00129 -0.00045 -0.11344 D68 2.98922 -0.00002 0.00003 0.00070 0.00072 2.98994 D69 0.01009 -0.00005 -0.00025 0.00022 -0.00003 0.01005 D70 -3.13328 0.00001 -0.00006 0.00056 0.00050 -3.13278 D71 3.14036 -0.00009 0.00002 -0.00163 -0.00161 3.13875 D72 -0.00300 -0.00003 0.00022 -0.00130 -0.00108 -0.00408 D73 3.13338 -0.00001 0.00003 -0.00052 -0.00049 3.13288 D74 0.00150 -0.00003 -0.00025 -0.00047 -0.00072 0.00078 D75 0.00278 0.00003 -0.00024 0.00129 0.00105 0.00382 D76 -3.12910 0.00001 -0.00052 0.00133 0.00081 -3.12829 D77 3.14133 0.00006 0.00014 0.00078 0.00092 -3.14093 D78 0.00069 0.00005 0.00016 0.00051 0.00067 0.00136 D79 0.00146 0.00001 -0.00005 0.00046 0.00041 0.00187 D80 -3.13917 -0.00000 -0.00003 0.00019 0.00015 -3.13902 D81 -0.00110 -0.00001 0.00011 -0.00047 -0.00037 -0.00146 D82 -3.14058 -0.00002 0.00000 -0.00045 -0.00044 -3.14103 D83 3.13065 0.00001 0.00039 -0.00052 -0.00013 3.13051 D84 -0.00884 0.00001 0.00028 -0.00049 -0.00021 -0.00905 D85 0.00357 -0.00002 -0.00049 -0.00005 -0.00054 0.00303 D86 -3.13444 -0.00001 -0.00040 0.00025 -0.00015 -3.13459 D87 3.14081 -0.00001 -0.00004 -0.00012 -0.00016 3.14065 D88 0.00281 0.00001 0.00004 0.00018 0.00022 0.00303 D89 -3.02346 0.00000 0.00048 -0.00084 -0.00036 -3.02382 D90 0.11918 0.00000 0.00064 -0.00116 -0.00052 0.11865 D91 0.12267 -0.00002 0.00001 -0.00077 -0.00075 0.12192 D92 -3.01788 -0.00002 0.00018 -0.00109 -0.00091 -3.01879 D93 3.14149 0.00000 0.00010 -0.00007 0.00003 3.14152 D94 0.00045 0.00001 -0.00010 0.00046 0.00036 0.00081 D95 -0.00107 0.00002 0.00008 0.00020 0.00028 -0.00078 D96 3.14108 0.00003 -0.00012 0.00073 0.00061 -3.14149 D97 3.14154 -0.00000 -0.00013 0.00009 -0.00004 3.14150 D98 -0.00061 -0.00001 0.00007 -0.00045 -0.00038 -0.00099 D99 -0.00214 0.00000 -0.00003 0.00006 0.00004 -0.00210 D100 3.13890 -0.00001 0.00017 -0.00047 -0.00030 3.13860 D101 -3.13549 -0.00000 0.00013 -0.00026 -0.00013 -3.13562 D102 0.01431 0.00000 0.00006 -0.00005 0.00001 0.01432 D103 0.00508 -0.00000 -0.00003 0.00006 0.00003 0.00510 D104 -3.12831 0.00000 -0.00010 0.00027 0.00017 -3.12814 D105 3.13636 0.00000 -0.00010 0.00020 0.00010 3.13646 D106 -0.00413 -0.00000 -0.00013 0.00017 0.00004 -0.00409 D107 -0.00422 0.00000 0.00006 -0.00012 -0.00006 -0.00428 D108 3.13847 -0.00000 0.00003 -0.00015 -0.00012 3.13835 D109 -0.00260 0.00000 0.00001 -0.00002 -0.00001 -0.00260 D110 -3.13989 0.00000 -0.00005 0.00012 0.00007 -3.13983 D111 3.13093 -0.00000 0.00008 -0.00022 -0.00015 3.13078 D112 -0.00637 -0.00000 0.00001 -0.00009 -0.00007 -0.00644 D113 0.00091 0.00000 -0.00006 0.00012 0.00006 0.00097 D114 -3.13979 -0.00000 0.00004 -0.00009 -0.00005 -3.13985 D115 3.14139 0.00000 -0.00003 0.00016 0.00012 3.14151 D116 0.00069 0.00000 0.00006 -0.00006 0.00000 0.00069 D117 -0.00082 0.00000 -0.00001 0.00002 0.00001 -0.00081 D118 -3.14143 0.00000 -0.00010 0.00020 0.00009 -3.14134 D119 3.13649 -0.00000 0.00005 -0.00011 -0.00006 3.13643 D120 -0.00412 -0.00000 -0.00004 0.00006 0.00002 -0.00409 D121 0.00166 -0.00000 0.00004 -0.00008 -0.00004 0.00162 D122 -3.14092 -0.00000 0.00013 -0.00025 -0.00012 -3.14104 D123 -3.14082 0.00000 -0.00006 0.00014 0.00008 -3.14074 D124 -0.00021 0.00000 0.00003 -0.00003 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.037210 0.001800 NO RMS Displacement 0.009757 0.001200 NO Predicted change in Energy=-5.234607D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739131 -1.718834 2.558774 2 9 0 -3.575336 -1.103263 1.766805 3 9 0 -7.063469 -1.198470 -1.369598 4 8 0 -0.919782 0.279754 -1.319815 5 7 0 -2.122579 2.080459 0.693810 6 7 0 1.556537 -1.019498 0.225631 7 7 0 -1.809004 2.804032 -0.414767 8 7 0 -3.441878 3.832791 0.753703 9 7 0 8.693774 0.947179 -1.610900 10 6 0 -1.583785 -0.207856 -0.167650 11 6 0 -0.890070 -1.562458 0.229689 12 6 0 -1.432710 0.827683 0.980942 13 6 0 -3.072952 -0.471592 -0.477208 14 6 0 -0.805132 -2.526354 -0.966974 15 6 0 0.477994 -1.380271 0.846522 16 6 0 -3.990333 -0.905503 0.480083 17 6 0 -3.576924 -0.296854 -1.770683 18 6 0 2.660668 -0.974092 1.056119 19 6 0 -5.326830 -1.156386 0.217294 20 6 0 -4.911682 -0.534875 -2.089160 21 6 0 -3.098460 2.713814 1.372867 22 6 0 2.403749 -1.320014 2.359424 23 6 0 -5.761626 -0.960947 -1.083153 24 6 0 3.963691 -0.570701 0.497172 25 6 0 -2.629765 3.840251 -0.333957 26 6 0 5.144630 -0.639580 1.254917 27 6 0 4.042046 -0.102769 -0.824189 28 6 0 6.361526 -0.250168 0.718092 29 6 0 5.255442 0.288627 -1.371430 30 6 0 6.426702 0.218988 -0.603415 31 6 0 7.679466 0.621275 -1.161072 32 1 0 -1.523236 -2.017315 0.994020 33 1 0 -0.372585 1.046389 1.112301 34 1 0 -1.834259 0.444194 1.916433 35 1 0 -0.162379 -2.115621 -1.744182 36 1 0 -1.795664 -2.708810 -1.387602 37 1 0 -0.390800 -3.482799 -0.641209 38 1 0 -1.069766 1.240728 -1.377340 39 1 0 -2.893810 0.026640 -2.544052 40 1 0 -5.996834 -1.489634 0.998390 41 1 0 -5.285730 -0.395384 -3.095073 42 1 0 -3.515145 2.335296 2.293407 43 1 0 3.079984 -1.360030 3.198104 44 1 0 -2.635832 4.620703 -1.079222 45 1 0 5.120611 -1.007664 2.273038 46 1 0 3.137954 -0.049390 -1.415701 47 1 0 7.264240 -0.310100 1.313078 48 1 0 5.301813 0.649244 -2.391483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429534 0.000000 3 F 8.751197 4.691818 0.000000 4 O 4.667954 4.300224 6.319218 0.000000 5 N 5.109021 3.660315 6.278648 2.957016 0.000000 6 N 2.569198 5.358951 8.768197 3.195092 4.833716 7 N 5.982579 4.811043 6.673913 2.825208 1.360452 8 N 7.180505 5.040716 6.552703 4.825403 2.194267 9 N 9.368572 12.889696 15.904488 9.641091 11.117082 10 C 3.887465 2.917216 5.696747 1.416385 2.503756 11 C 2.846645 3.127976 6.387570 2.407403 3.873671 12 C 3.700161 2.989478 6.429291 2.420083 1.458702 13 C 5.030385 2.384741 4.153183 2.431183 2.964364 14 C 3.932904 4.144003 6.410317 2.830527 5.071153 15 C 1.764830 4.165709 7.862435 3.066345 4.331622 16 C 5.229751 1.366377 3.598793 3.751367 3.528478 17 C 6.276509 3.628239 3.623503 2.756114 3.720278 18 C 2.550474 6.277699 10.024634 4.476250 5.686915 19 C 6.526466 2.339131 2.352852 4.883367 4.579460 20 C 7.411932 4.120358 2.363962 4.146176 4.729058 21 C 5.981793 3.866869 6.208734 4.233417 1.347072 22 C 1.723296 6.012290 10.175882 5.209790 5.901281 23 C 7.489851 3.594771 1.353980 5.003878 5.064623 24 C 3.995772 7.663714 11.201659 5.279491 6.641536 25 C 7.114829 5.453957 6.791096 4.071007 2.100099 26 C 4.719455 8.747276 12.499525 6.652181 7.779832 27 C 4.996534 8.107944 11.172756 5.001171 6.713673 28 C 6.095606 10.028399 13.619405 7.579665 8.798434 29 C 6.314544 9.474624 12.408344 6.175446 7.868358 30 C 6.789923 10.363738 13.586056 7.381582 8.845229 31 C 8.214719 11.756575 14.856281 8.607491 10.082157 32 H 2.766921 2.375669 6.078764 3.315798 4.152239 33 H 3.312801 3.912415 7.481119 2.608130 2.075310 34 H 3.422518 2.334173 6.390695 3.366988 2.062837 35 H 4.414248 5.000017 6.971837 2.547856 5.233858 36 H 4.793655 3.961729 5.480074 3.115010 5.232232 37 H 3.824684 4.647794 7.090361 3.859681 5.977556 38 H 5.246343 4.653797 6.471030 0.974307 2.470471 39 H 6.502597 4.508286 4.501809 2.336581 3.911103 40 H 6.918133 2.569708 2.613399 5.855021 5.277138 41 H 8.367584 5.202346 2.604336 4.761183 5.521863 42 H 5.882623 3.479170 6.204491 4.900666 2.136093 43 H 2.452973 6.812330 11.125630 6.252888 6.721243 44 H 8.050784 6.461140 7.317859 4.674029 3.140050 45 H 4.448008 8.711195 12.718373 7.145095 8.030832 46 H 4.933340 7.503816 10.266038 4.072193 6.054709 47 H 6.790680 10.878023 14.603739 8.617324 9.706216 48 H 7.136589 9.958234 12.544261 6.324021 8.166334 6 7 8 9 10 6 N 0.000000 7 N 5.133844 0.000000 8 N 6.986252 2.256090 0.000000 9 N 7.627635 10.732520 12.696147 0.000000 10 C 3.267270 3.030389 4.541831 10.442475 0.000000 11 C 2.506134 4.508436 5.991245 10.076513 1.572916 12 C 3.594185 2.448583 3.622026 10.453593 1.553844 13 C 4.714483 3.511577 4.492100 11.906050 1.543698 14 C 3.044733 5.452128 7.095906 10.134559 2.573063 15 C 1.295731 4.932504 6.523038 8.885662 2.579541 16 C 5.553873 4.395407 4.777772 12.988118 2.588000 17 C 5.555169 3.818317 4.841976 12.334634 2.559344 18 C 1.382346 6.034542 7.774230 6.870417 4.483315 19 C 6.884732 5.334745 5.360286 14.294915 3.880499 20 C 6.887014 4.855769 5.414675 13.694292 3.856687 21 C 6.076411 2.206008 1.324164 12.291487 3.633675 22 C 2.315416 6.515457 7.956198 7.776121 4.850095 23 C 7.434504 5.499547 5.633400 14.590341 4.342770 24 C 2.463645 6.748664 8.619687 5.396445 5.598940 25 C 6.438589 1.324360 1.357420 11.756827 4.184364 26 C 3.752091 7.937213 9.694403 4.829817 6.890693 27 C 2.849609 6.546137 8.601599 4.833206 5.664985 28 C 4.891043 8.795969 10.619724 3.506740 7.994641 29 C 4.235999 7.559687 9.629157 3.509012 6.962083 30 C 5.093101 8.633939 10.596708 2.585518 8.033678 31 C 6.488863 9.764859 11.733051 1.156451 9.353190 32 H 3.327320 5.031077 6.161387 10.952676 2.151113 33 H 2.962361 2.735790 4.160912 9.467024 2.162963 34 H 4.061860 3.317222 3.926699 11.114610 2.198025 35 H 2.834840 5.355530 7.237275 9.371764 2.854017 36 H 4.085774 5.598037 7.077271 11.110555 2.790690 37 H 3.257512 6.448784 8.048150 10.153545 3.517488 38 H 3.817801 1.979126 4.109386 9.770743 1.956006 39 H 5.345197 3.663955 5.065803 11.661487 2.723681 40 H 7.607339 6.162020 5.908966 15.118215 4.741056 41 H 7.631069 5.432120 6.007524 14.122032 4.723280 42 H 6.422795 3.234940 2.149081 12.892951 4.031697 43 H 3.357448 7.368477 8.687645 7.743667 5.865710 44 H 7.147760 2.103673 2.151773 11.922141 5.025211 45 H 4.110310 8.353017 9.952618 5.627955 7.179525 46 H 2.477087 5.797955 7.941778 5.647866 4.886467 47 H 5.853517 9.747155 11.493364 3.489121 8.971653 48 H 4.864265 7.688579 9.822388 3.493347 7.286392 11 12 13 14 15 11 C 0.000000 12 C 2.563515 0.000000 13 C 2.540603 2.550434 0.000000 14 C 1.538932 3.929096 3.099182 0.000000 15 C 1.511712 2.922998 3.897072 2.499736 0.000000 16 C 3.178980 3.129893 1.395088 3.855728 4.508395 17 C 3.580842 3.665199 1.399143 3.646842 4.946303 18 C 3.692818 4.473007 5.956341 4.302812 2.230018 19 C 4.455320 4.436649 2.455858 4.870837 5.843118 20 C 4.754613 4.835839 2.446083 4.699898 6.195282 21 C 4.946750 2.546727 3.683781 6.180095 5.461647 22 C 3.929859 4.607736 6.225797 4.776724 2.449701 23 C 5.081085 5.118516 2.799215 5.199119 6.544641 24 C 4.961263 5.595592 7.104477 5.358169 3.595488 25 C 5.703814 3.498210 4.336926 6.653094 6.189147 26 C 6.190348 6.744578 8.399830 6.625434 4.742669 27 C 5.250440 5.839280 7.132996 5.421188 4.138328 28 C 7.385546 7.872799 9.512473 7.705936 5.992460 29 C 6.614938 7.110247 8.410690 6.694643 5.525264 30 C 7.576462 8.040588 9.525559 7.743933 6.328276 31 C 8.952087 9.362830 10.829429 9.051720 7.739369 32 H 1.091786 2.846468 2.637308 2.149486 2.105350 33 H 2.802298 1.090391 3.481779 4.156317 2.585111 34 H 2.786261 1.087864 2.846497 4.265829 3.133671 35 H 2.175245 4.207503 3.574841 1.088984 2.768133 36 H 2.179417 4.271829 2.732294 1.091501 3.453382 37 H 2.166898 4.721992 4.035865 1.092053 2.718229 38 H 3.236153 2.421535 2.784787 3.798597 3.769716 39 H 3.772777 3.898984 2.133582 3.656163 4.984420 40 H 5.164808 5.118739 3.429706 5.647231 6.477532 41 H 5.633643 5.740694 3.428617 5.398667 7.051715 42 H 5.132488 2.886520 3.968685 6.450573 5.643055 43 H 4.961230 5.483275 7.221902 5.813976 3.507236 44 H 6.556860 4.480935 5.146355 7.378651 7.029658 45 H 6.372705 6.927050 8.659429 6.922321 4.871107 46 H 4.606697 5.234895 6.295585 4.678101 3.736881 47 H 8.320752 8.777346 10.492319 8.673245 6.885934 48 H 7.078247 7.533850 8.663569 7.029113 6.154091 16 17 18 19 20 16 C 0.000000 17 C 2.367976 0.000000 18 C 6.676252 6.881644 0.000000 19 C 1.384999 2.784424 8.033491 0.000000 20 C 2.754498 1.392716 8.211344 2.424532 0.000000 21 C 3.833009 4.378922 6.846060 4.612963 5.082065 22 C 6.677427 7.339829 1.372688 8.023549 8.597782 23 C 2.363104 2.384667 8.689747 1.385066 1.384193 24 C 7.961086 7.879025 1.474114 9.313170 9.244600 25 C 5.003598 4.480729 7.286899 5.704771 5.237328 26 C 9.171622 9.237815 2.514257 10.535427 10.598265 27 C 8.177079 7.679989 2.490576 9.485285 9.052961 28 C 10.375312 10.245436 3.786116 11.734124 11.620969 29 C 9.504651 8.860749 3.770981 10.797989 10.225639 30 C 10.533427 10.084699 4.284916 11.862155 11.460135 31 C 11.883125 11.310213 5.713971 13.199383 12.678132 32 H 2.754420 3.849832 4.312450 3.976409 4.815101 33 H 4.159048 4.514830 3.645014 5.495252 5.775218 34 H 2.921206 4.144981 4.791247 4.200831 5.145278 35 H 4.589659 3.868815 4.136952 5.607055 5.017334 36 H 3.399520 3.022775 5.370282 4.177899 3.863643 37 H 4.566880 4.645142 4.299534 5.523913 5.587950 38 H 4.072597 2.967275 4.974263 5.139223 4.291826 39 H 3.349126 1.081385 6.694395 3.865769 2.143369 40 H 2.153113 3.866065 8.673031 1.081698 3.409118 41 H 3.836667 2.164194 8.984016 3.398911 1.082235 42 H 3.743892 4.842403 7.115026 4.447953 5.421724 43 H 7.588388 8.374582 2.216501 8.921951 9.617836 44 H 5.899582 5.054320 7.994644 6.503628 5.725335 45 H 9.286250 9.617903 2.744693 10.648813 10.949849 46 H 7.425591 6.728807 2.681933 8.691644 8.092335 47 H 11.301053 11.271229 4.658303 12.666964 12.644319 48 H 9.849219 8.950557 4.636467 11.092072 10.286351 21 22 23 24 25 21 C 0.000000 22 C 6.893429 0.000000 23 C 5.160267 8.868687 0.000000 24 C 7.837657 2.542218 9.860604 0.000000 25 C 2.098044 7.695382 5.781120 7.976274 0.000000 26 C 8.899871 3.032385 11.158686 1.404827 9.112334 27 C 7.984174 3.781679 9.844568 1.403957 7.765359 28 C 9.935052 4.416168 12.276827 2.429230 9.933864 29 C 9.121424 4.963784 11.091452 2.428732 8.710159 30 C 10.042837 5.227915 12.254703 2.810930 9.757344 31 C 11.267798 6.632925 13.534122 4.239996 10.831721 32 H 5.000844 4.215657 4.836788 5.696131 6.107292 33 H 3.206025 3.855283 6.155581 4.668689 3.871975 34 H 2.654212 4.611874 5.137719 6.054795 4.150939 35 H 6.454456 4.904853 5.755154 4.943167 6.599177 36 H 6.222726 5.796899 4.344717 6.426046 6.685514 37 H 7.055915 4.635832 5.949860 5.360766 7.663839 38 H 3.721455 5.708424 5.191095 5.668400 3.206208 39 H 4.754476 7.343139 3.366589 7.525369 4.415640 40 H 5.119549 8.511814 2.160476 10.015374 6.443600 41 H 5.866324 9.472833 2.143399 9.924049 5.711263 42 H 1.079025 6.956935 5.226189 8.222181 3.154652 43 H 7.622393 1.078091 9.831709 2.949409 8.492327 44 H 3.140540 8.515502 6.397298 8.543383 1.079148 45 H 9.067130 2.736123 11.388121 2.164047 9.506158 46 H 7.369143 4.050322 8.952321 2.147717 7.040317 47 H 10.795054 5.073376 13.260419 3.409874 10.854929 48 H 9.433842 5.903209 11.256293 3.409277 8.793513 26 27 28 29 30 26 C 0.000000 27 C 2.413823 0.000000 28 C 1.385877 2.789327 0.000000 29 C 2.787749 1.387441 2.424835 0.000000 30 C 2.415418 2.416372 1.403829 1.402336 0.000000 31 C 3.721848 3.724051 2.455125 2.455769 1.429067 32 H 6.813711 6.159848 8.085073 7.540768 8.411561 33 H 5.770832 4.955757 6.869113 6.198210 7.061061 34 H 7.093453 6.507007 8.311982 7.816527 8.639666 35 H 6.271972 4.751331 7.218313 5.939034 7.082919 36 H 7.709236 6.417768 8.776025 7.661788 8.763234 37 H 6.505396 5.577473 7.608646 6.829122 7.757769 38 H 7.005930 5.314281 7.863695 6.396466 7.605258 39 H 8.915859 7.147082 9.817303 8.237353 9.522343 40 H 11.176790 10.296811 12.423522 11.635806 12.642366 41 H 11.303737 9.604684 12.256422 10.703042 11.990283 42 H 9.215208 8.530809 10.330289 9.723326 10.569327 43 H 2.925370 4.322628 4.260372 5.322718 5.305221 44 H 9.677519 8.183538 10.387886 9.006912 10.086180 45 H 1.082882 3.402199 2.128738 3.870491 3.388884 46 H 3.392237 1.081720 3.871020 2.144754 3.398190 47 H 2.145853 3.872135 1.082817 3.405925 2.157394 48 H 3.870660 2.146846 3.406081 1.082914 2.155848 31 32 33 34 35 31 C 0.000000 32 H 9.813068 0.000000 33 H 8.377618 3.274793 0.000000 34 H 10.000668 2.647001 1.773628 0.000000 35 H 8.326173 3.059304 4.266379 4.769480 0.000000 36 H 10.045839 2.494896 4.730348 4.567229 1.773878 37 H 9.068786 2.470633 4.856817 4.903712 1.771412 38 H 8.773799 4.055100 2.592710 3.473883 3.496141 39 H 10.679906 4.309777 4.556905 4.603578 3.562273 40 H 14.005728 4.504615 6.170621 4.680761 6.477224 41 H 13.148014 5.788584 6.627194 6.142699 5.570713 42 H 11.840211 4.959973 3.596105 2.558076 6.881411 43 H 6.639520 5.145838 4.696984 5.389591 5.959029 44 H 11.063792 7.042691 4.764534 5.201893 7.206816 45 H 4.581953 6.840759 5.978432 7.113739 6.728715 46 H 4.597821 5.604121 4.462669 6.005801 3.907609 47 H 2.676059 8.957461 7.758961 9.149627 8.231732 48 H 2.677298 8.071769 6.680795 8.338088 6.157993 36 37 38 39 40 36 H 0.000000 37 H 1.769126 0.000000 38 H 4.015705 4.828519 0.000000 39 H 3.166384 4.711903 2.482411 0.000000 40 H 4.982889 6.171598 6.113508 4.947398 0.000000 41 H 4.521942 6.286010 4.837544 2.490584 4.296452 42 H 6.476840 7.226599 4.544485 5.396014 4.739825 43 H 6.827874 5.593998 6.702168 8.401276 9.340459 44 H 7.383952 8.420141 3.737067 4.828841 7.276608 45 H 8.008062 6.707815 7.530026 9.407715 11.200653 46 H 5.604810 4.983998 4.401225 6.136867 9.557536 47 H 9.753428 8.513806 8.893766 10.870917 13.317148 48 H 7.915712 7.248660 6.478839 8.220654 11.988556 41 42 43 44 45 41 H 0.000000 42 H 6.295023 0.000000 43 H 10.512840 7.613780 0.000000 44 H 6.020528 4.167841 9.313176 0.000000 45 H 11.725334 9.260242 2.268054 10.152762 0.000000 46 H 8.596422 7.981725 4.796700 7.433680 4.296046 47 H 13.301910 11.142455 4.707831 11.315800 2.450156 48 H 10.662193 10.125696 6.341703 8.972220 4.953376 46 47 48 46 H 0.000000 47 H 4.953830 0.000000 48 H 2.474374 4.300608 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): 0.2703454 0.0618571 0.0588003 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1197071955 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.94D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-110302.chk" B after Tr= 0.000448 -0.000564 -0.001261 Rot= 1.000000 -0.000012 0.000042 -0.000030 Ang= -0.01 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42638700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 901. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2439 929. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2013. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3419 458. Error on total polarization charges = 0.01250 SCF Done: E(RB3LYP) = -1795.81507737 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000677 0.000006178 -0.000056335 2 9 -0.000019116 0.000016006 0.000002399 3 9 0.000033583 0.000014517 0.000011554 4 8 0.000020767 0.000115087 0.000002390 5 7 -0.000005263 -0.000039241 0.000101348 6 7 -0.000038038 -0.000059838 0.000054457 7 7 -0.000192514 0.000055205 -0.000010355 8 7 0.000236242 -0.000176353 -0.000087420 9 7 -0.000025162 -0.000014985 0.000004854 10 6 -0.000013845 0.000008376 0.000013622 11 6 0.000009126 -0.000045196 0.000001771 12 6 0.000029052 0.000018974 0.000063995 13 6 -0.000033422 -0.000017557 -0.000056637 14 6 -0.000001896 -0.000071358 -0.000049130 15 6 -0.000065650 0.000044801 0.000048293 16 6 -0.000042618 -0.000007427 0.000042456 17 6 -0.000028625 0.000033426 -0.000007225 18 6 -0.000006867 0.000007066 0.000053003 19 6 0.000043965 0.000006454 0.000044396 20 6 0.000002280 -0.000005301 0.000011837 21 6 -0.000096652 -0.000176309 0.000207046 22 6 0.000063370 0.000013395 -0.000003955 23 6 -0.000027902 -0.000016811 -0.000050510 24 6 0.000053820 -0.000027636 0.000040497 25 6 0.000068962 0.000302648 -0.000236285 26 6 0.000031014 0.000013805 0.000001750 27 6 0.000026557 0.000052741 -0.000124468 28 6 -0.000038909 -0.000029444 0.000051851 29 6 -0.000025673 -0.000011511 0.000005973 30 6 -0.000009962 0.000005032 -0.000042447 31 6 0.000001987 0.000018679 0.000009241 32 1 0.000038229 0.000003868 -0.000005637 33 1 0.000010211 0.000000981 0.000017612 34 1 -0.000009715 -0.000007233 -0.000018755 35 1 -0.000002350 -0.000004364 0.000011595 36 1 0.000026747 -0.000017778 0.000000737 37 1 -0.000008377 0.000004313 -0.000009542 38 1 -0.000035430 -0.000000823 -0.000057935 39 1 0.000001270 0.000007607 0.000012413 40 1 -0.000008763 -0.000003971 0.000001449 41 1 -0.000007911 -0.000002260 -0.000008469 42 1 -0.000007408 -0.000030660 0.000011223 43 1 0.000030229 -0.000003434 0.000004194 44 1 0.000003925 0.000012670 -0.000032575 45 1 -0.000004069 -0.000000516 0.000020298 46 1 0.000027715 0.000003078 0.000009670 47 1 0.000005136 -0.000003286 0.000016965 48 1 -0.000007372 0.000008382 -0.000021209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302648 RMS 0.000059347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000287096 RMS 0.000045230 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= -4.00D-06 DEPred=-5.23D-06 R= 7.64D-01 TightC=F SS= 1.41D+00 RLast= 2.81D-02 DXNew= 4.6947D-01 8.4288D-02 Trust test= 7.64D-01 RLast= 2.81D-02 DXMaxT set to 2.79D-01 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00250 0.00363 0.00619 0.00723 0.00772 Eigenvalues --- 0.00896 0.01101 0.01181 0.01468 0.01577 Eigenvalues --- 0.01614 0.01672 0.01695 0.01709 0.01754 Eigenvalues --- 0.01925 0.02042 0.02053 0.02113 0.02119 Eigenvalues --- 0.02139 0.02141 0.02155 0.02156 0.02162 Eigenvalues --- 0.02186 0.02195 0.02226 0.02237 0.02279 Eigenvalues --- 0.02284 0.02288 0.02325 0.02390 0.02462 Eigenvalues --- 0.02507 0.02536 0.02879 0.03718 0.04705 Eigenvalues --- 0.04892 0.05055 0.05434 0.05504 0.05623 Eigenvalues --- 0.05851 0.06552 0.07602 0.09388 0.12904 Eigenvalues --- 0.14624 0.15893 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16011 0.16027 0.16133 0.17005 Eigenvalues --- 0.17597 0.19028 0.19307 0.21891 0.22166 Eigenvalues --- 0.22509 0.22550 0.22938 0.23626 0.23681 Eigenvalues --- 0.24182 0.24415 0.24621 0.24766 0.24973 Eigenvalues --- 0.24997 0.25000 0.25000 0.25040 0.25146 Eigenvalues --- 0.25668 0.26845 0.27949 0.28236 0.28396 Eigenvalues --- 0.29423 0.30963 0.32043 0.32880 0.34568 Eigenvalues --- 0.34624 0.34674 0.34784 0.35001 0.35185 Eigenvalues --- 0.35326 0.35579 0.35624 0.35637 0.35707 Eigenvalues --- 0.35789 0.35793 0.35807 0.36077 0.36181 Eigenvalues --- 0.36294 0.37780 0.40944 0.41408 0.41891 Eigenvalues --- 0.42420 0.42672 0.43192 0.44942 0.45289 Eigenvalues --- 0.45748 0.46422 0.46700 0.47039 0.47288 Eigenvalues --- 0.47529 0.47982 0.48233 0.48611 0.50640 Eigenvalues --- 0.51459 0.52053 0.52963 0.54099 0.59214 Eigenvalues --- 0.61263 0.65350 1.30121 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-2.17146060D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88538 0.20865 0.02449 -0.07821 -0.00965 RFO-DIIS coefs: -0.03066 Iteration 1 RMS(Cart)= 0.00318904 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33505 -0.00002 -0.00012 0.00001 -0.00010 3.33494 R2 3.25656 0.00004 -0.00013 0.00022 0.00008 3.25664 R3 2.58208 -0.00001 -0.00006 0.00004 -0.00002 2.58206 R4 2.55865 -0.00004 0.00024 -0.00023 0.00002 2.55867 R5 2.67658 0.00008 0.00012 0.00001 0.00013 2.67671 R6 1.84117 0.00001 -0.00000 0.00004 0.00003 1.84120 R7 2.57088 0.00020 -0.00004 0.00028 0.00024 2.57112 R8 2.75655 -0.00004 0.00003 -0.00002 0.00002 2.75656 R9 2.54560 -0.00009 -0.00009 -0.00004 -0.00012 2.54547 R10 2.44858 -0.00000 0.00011 -0.00011 0.00000 2.44858 R11 2.61225 0.00006 0.00003 0.00000 0.00003 2.61229 R12 2.50268 -0.00005 -0.00003 -0.00001 -0.00004 2.50264 R13 2.50231 0.00011 0.00008 0.00005 0.00013 2.50244 R14 2.56515 0.00004 0.00007 -0.00006 0.00001 2.56516 R15 2.18538 -0.00003 0.00003 -0.00006 -0.00002 2.18535 R16 2.97238 0.00014 -0.00023 0.00051 0.00027 2.97265 R17 2.93634 -0.00001 -0.00010 0.00009 -0.00000 2.93633 R18 2.91717 0.00008 0.00006 0.00003 0.00008 2.91725 R19 2.90816 0.00009 0.00003 0.00012 0.00015 2.90831 R20 2.85672 0.00005 -0.00001 0.00011 0.00010 2.85682 R21 2.06318 -0.00003 -0.00004 0.00003 -0.00001 2.06317 R22 2.06054 0.00001 0.00001 0.00001 0.00002 2.06056 R23 2.05577 -0.00001 -0.00001 0.00001 -0.00000 2.05576 R24 2.63633 0.00006 0.00004 0.00004 0.00007 2.63641 R25 2.64400 0.00001 0.00001 -0.00004 -0.00003 2.64397 R26 2.05788 -0.00001 0.00004 -0.00007 -0.00003 2.05785 R27 2.06264 -0.00002 -0.00003 0.00002 -0.00001 2.06262 R28 2.06368 -0.00001 -0.00001 0.00000 -0.00001 2.06367 R29 2.61727 -0.00003 0.00002 -0.00004 -0.00002 2.61725 R30 2.63185 -0.00000 0.00002 0.00001 0.00003 2.63188 R31 2.04352 -0.00001 -0.00002 0.00002 0.00000 2.04352 R32 2.59401 -0.00004 0.00002 -0.00004 -0.00003 2.59398 R33 2.78567 0.00004 -0.00002 0.00007 0.00006 2.78573 R34 2.61740 0.00003 -0.00005 0.00007 0.00003 2.61742 R35 2.04411 0.00001 0.00000 0.00000 0.00000 2.04412 R36 2.61575 -0.00001 -0.00004 -0.00000 -0.00004 2.61571 R37 2.04513 0.00001 -0.00000 0.00001 0.00000 2.04513 R38 2.03906 0.00002 -0.00003 0.00008 0.00005 2.03911 R39 2.03730 0.00002 -0.00000 0.00003 0.00003 2.03733 R40 2.65474 -0.00000 0.00006 -0.00008 -0.00002 2.65472 R41 2.65310 0.00011 0.00001 0.00008 0.00009 2.65318 R42 2.03929 0.00003 -0.00002 0.00008 0.00006 2.03935 R43 2.61893 -0.00006 0.00001 -0.00007 -0.00007 2.61886 R44 2.04635 0.00002 -0.00004 0.00008 0.00004 2.04639 R45 2.62188 -0.00005 0.00001 -0.00003 -0.00003 2.62185 R46 2.04415 -0.00003 -0.00001 -0.00002 -0.00003 2.04412 R47 2.65285 0.00006 0.00002 0.00003 0.00005 2.65290 R48 2.04623 0.00001 -0.00002 0.00004 0.00002 2.04625 R49 2.65003 0.00001 0.00003 -0.00004 -0.00001 2.65002 R50 2.04641 0.00002 -0.00002 0.00005 0.00003 2.04644 R51 2.70055 -0.00003 -0.00005 0.00005 -0.00000 2.70054 A1 1.55710 0.00006 0.00004 0.00009 0.00013 1.55723 A2 1.89169 0.00005 -0.00015 0.00034 0.00019 1.89188 A3 2.10385 0.00002 -0.00007 0.00021 0.00014 2.10400 A4 1.90465 0.00001 0.00014 -0.00017 -0.00003 1.90462 A5 2.27468 -0.00003 -0.00007 -0.00004 -0.00011 2.27457 A6 1.96721 0.00005 -0.00011 0.00025 0.00014 1.96735 A7 1.79628 0.00016 -0.00021 0.00066 0.00046 1.79674 A8 1.79687 0.00029 -0.00023 0.00094 0.00071 1.79758 A9 1.87047 0.00006 -0.00010 0.00043 0.00033 1.87080 A10 1.90317 -0.00001 -0.00013 0.00006 -0.00006 1.90311 A11 1.92616 -0.00003 0.00010 -0.00015 -0.00005 1.92611 A12 1.92232 -0.00007 -0.00024 0.00012 -0.00012 1.92220 A13 1.90602 0.00004 0.00035 -0.00028 0.00007 1.90609 A14 1.93465 0.00001 0.00002 -0.00016 -0.00015 1.93451 A15 1.94692 0.00007 0.00021 0.00009 0.00029 1.94721 A16 1.98058 -0.00002 -0.00019 0.00029 0.00010 1.98069 A17 1.85445 -0.00002 -0.00003 -0.00005 -0.00009 1.85437 A18 1.92072 -0.00001 0.00002 0.00008 0.00010 1.92082 A19 1.89171 -0.00001 0.00004 -0.00013 -0.00009 1.89162 A20 1.86438 -0.00001 -0.00005 -0.00032 -0.00037 1.86401 A21 1.96153 -0.00003 -0.00017 0.00018 0.00001 1.96154 A22 1.88731 0.00000 -0.00004 0.00007 0.00004 1.88735 A23 1.87282 0.00002 0.00005 -0.00008 -0.00003 1.87279 A24 1.89362 0.00001 0.00009 -0.00004 0.00005 1.89367 A25 1.94426 -0.00000 0.00011 -0.00020 -0.00009 1.94417 A26 1.90285 -0.00000 -0.00005 0.00008 0.00003 1.90287 A27 2.15303 -0.00001 -0.00000 -0.00008 -0.00008 2.15294 A28 2.10775 0.00001 0.00003 0.00002 0.00005 2.10781 A29 2.02233 -0.00000 -0.00003 0.00006 0.00004 2.02237 A30 1.92976 -0.00001 0.00021 -0.00029 -0.00008 1.92968 A31 1.93293 0.00003 0.00002 0.00008 0.00010 1.93303 A32 1.91510 0.00000 -0.00006 0.00009 0.00003 1.91514 A33 1.90038 -0.00001 -0.00005 0.00007 0.00002 1.90039 A34 1.89578 -0.00000 -0.00009 0.00007 -0.00001 1.89577 A35 1.88900 -0.00002 -0.00004 -0.00002 -0.00006 1.88895 A36 1.97703 -0.00007 0.00004 -0.00019 -0.00015 1.97688 A37 2.10211 0.00003 -0.00013 0.00021 0.00008 2.10219 A38 2.20349 0.00004 0.00009 -0.00004 0.00005 2.20354 A39 2.08458 0.00002 0.00003 -0.00001 0.00003 2.08461 A40 2.03258 -0.00001 -0.00004 0.00005 0.00001 2.03259 A41 2.16602 -0.00001 0.00001 -0.00005 -0.00004 2.16599 A42 2.13562 0.00000 0.00003 -0.00005 -0.00001 2.13561 A43 2.06119 -0.00001 0.00016 -0.00020 -0.00004 2.06115 A44 2.08633 0.00001 -0.00020 0.00025 0.00005 2.08638 A45 1.99615 -0.00000 0.00004 -0.00006 -0.00001 1.99614 A46 2.07970 0.00007 0.00006 0.00005 0.00011 2.07981 A47 2.20733 -0.00007 -0.00011 0.00001 -0.00010 2.20723 A48 2.04374 -0.00000 -0.00005 0.00003 -0.00002 2.04373 A49 2.11356 0.00001 -0.00001 0.00004 0.00003 2.11359 A50 2.12588 -0.00001 0.00006 -0.00008 -0.00001 2.12587 A51 2.06564 -0.00000 -0.00007 0.00005 -0.00002 2.06562 A52 2.11971 0.00001 -0.00006 0.00008 0.00002 2.11973 A53 2.09783 -0.00000 0.00013 -0.00012 0.00000 2.09784 A54 1.92782 -0.00018 0.00005 -0.00046 -0.00041 1.92741 A55 2.14704 0.00007 0.00000 0.00016 0.00016 2.14721 A56 2.20831 0.00011 -0.00005 0.00030 0.00024 2.20855 A57 1.92724 -0.00004 -0.00001 -0.00010 -0.00011 1.92713 A58 2.10286 0.00004 -0.00006 0.00018 0.00012 2.10298 A59 2.25308 -0.00000 0.00007 -0.00008 -0.00001 2.25306 A60 2.06657 -0.00001 -0.00004 0.00000 -0.00004 2.06652 A61 2.08361 -0.00000 -0.00005 0.00004 -0.00001 2.08360 A62 2.13301 0.00001 0.00010 -0.00005 0.00005 2.13306 A63 2.12366 -0.00009 -0.00005 -0.00009 -0.00014 2.12352 A64 2.09140 0.00007 0.00007 0.00004 0.00011 2.09151 A65 2.06813 0.00002 -0.00001 0.00005 0.00003 2.06816 A66 1.99914 -0.00028 0.00025 -0.00098 -0.00073 1.99841 A67 2.12611 0.00012 -0.00013 0.00046 0.00033 2.12644 A68 2.15792 0.00015 -0.00012 0.00052 0.00040 2.15833 A69 2.11229 -0.00001 0.00001 -0.00003 -0.00002 2.11227 A70 2.10035 0.00000 0.00003 -0.00004 -0.00001 2.10034 A71 2.07051 0.00001 -0.00004 0.00007 0.00003 2.07054 A72 2.11070 -0.00001 0.00005 -0.00008 -0.00003 2.11067 A73 2.07654 0.00002 0.00011 -0.00010 0.00002 2.07656 A74 2.09595 -0.00000 -0.00016 0.00018 0.00001 2.09596 A75 2.09360 -0.00000 -0.00005 0.00007 0.00001 2.09361 A76 2.09859 -0.00001 -0.00005 0.00003 -0.00002 2.09856 A77 2.09099 0.00001 0.00010 -0.00009 0.00001 2.09100 A78 2.09489 -0.00002 -0.00008 0.00007 -0.00001 2.09488 A79 2.09777 0.00000 -0.00002 0.00001 -0.00001 2.09776 A80 2.09053 0.00002 0.00010 -0.00008 0.00002 2.09055 A81 2.08676 0.00003 0.00009 -0.00008 0.00001 2.08677 A82 2.09684 -0.00002 -0.00003 0.00002 -0.00001 2.09683 A83 2.09958 -0.00002 -0.00006 0.00006 -0.00000 2.09958 A84 3.14038 0.00001 0.00001 0.00023 0.00024 3.14062 A85 3.14082 0.00002 0.00006 0.00051 0.00057 3.14138 D1 0.00863 0.00001 0.00009 0.00017 0.00026 0.00889 D2 3.11668 -0.00001 0.00000 -0.00036 -0.00036 3.11631 D3 -0.00623 -0.00000 -0.00018 0.00010 -0.00008 -0.00631 D4 3.13178 0.00000 -0.00009 0.00020 0.00011 3.13189 D5 -2.75314 0.00000 0.00008 -0.00160 -0.00153 -2.75467 D6 -0.67265 -0.00005 -0.00034 -0.00118 -0.00152 -0.67417 D7 1.45637 -0.00006 -0.00034 -0.00144 -0.00178 1.45460 D8 3.13638 0.00004 0.00014 0.00106 0.00120 3.13758 D9 -0.00271 0.00005 0.00040 0.00069 0.00109 -0.00163 D10 -1.01669 0.00001 0.00071 -0.00006 0.00066 -1.01603 D11 1.07305 0.00001 0.00070 0.00005 0.00075 1.07380 D12 3.12333 0.00001 0.00065 0.00014 0.00078 3.12412 D13 2.12181 0.00000 0.00039 0.00041 0.00079 2.12260 D14 -2.07164 0.00000 0.00037 0.00051 0.00089 -2.07075 D15 -0.02135 0.00001 0.00032 0.00060 0.00092 -0.02043 D16 -0.00105 -0.00004 -0.00039 -0.00060 -0.00099 -0.00204 D17 -3.13735 -0.00002 -0.00012 -0.00033 -0.00045 -3.13780 D18 -3.13982 -0.00004 -0.00009 -0.00102 -0.00112 -3.14094 D19 0.00706 -0.00001 0.00018 -0.00075 -0.00057 0.00648 D20 -0.00850 -0.00001 0.00003 -0.00039 -0.00037 -0.00886 D21 -3.11422 0.00001 0.00013 0.00017 0.00030 -3.11393 D22 0.00360 0.00001 -0.00017 0.00049 0.00031 0.00391 D23 -3.13433 -0.00000 -0.00000 -0.00001 -0.00001 -3.13435 D24 0.00571 -0.00004 -0.00029 -0.00058 -0.00087 0.00484 D25 -3.14051 -0.00001 -0.00007 -0.00006 -0.00013 -3.14064 D26 0.00422 0.00002 0.00020 0.00023 0.00043 0.00466 D27 3.14030 -0.00001 -0.00009 -0.00005 -0.00013 3.14017 D28 -0.00635 0.00001 0.00007 0.00023 0.00030 -0.00605 D29 3.13997 -0.00002 -0.00016 -0.00030 -0.00045 3.13951 D30 -0.90168 -0.00000 0.00217 0.00013 0.00230 -0.89938 D31 1.27978 0.00002 0.00221 0.00054 0.00276 1.28253 D32 -2.95994 -0.00002 0.00202 0.00028 0.00230 -2.95763 D33 -2.96980 0.00001 0.00251 -0.00026 0.00225 -2.96755 D34 -0.78834 0.00003 0.00256 0.00015 0.00271 -0.78563 D35 1.25513 -0.00001 0.00237 -0.00011 0.00226 1.25738 D36 1.18497 0.00002 0.00242 0.00005 0.00246 1.18743 D37 -2.91676 0.00004 0.00246 0.00046 0.00292 -2.91384 D38 -0.87329 0.00000 0.00228 0.00019 0.00247 -0.87083 D39 1.14834 -0.00003 -0.00060 -0.00009 -0.00070 1.14765 D40 -0.93772 -0.00003 -0.00051 -0.00027 -0.00078 -0.93850 D41 -3.03243 -0.00003 -0.00057 -0.00022 -0.00080 -3.03322 D42 -3.08690 -0.00001 -0.00094 0.00053 -0.00041 -3.08731 D43 1.11022 0.00000 -0.00085 0.00036 -0.00049 1.10973 D44 -0.98449 -0.00000 -0.00091 0.00041 -0.00051 -0.98500 D45 -0.97554 0.00000 -0.00065 0.00016 -0.00050 -0.97604 D46 -3.06160 0.00001 -0.00056 -0.00002 -0.00058 -3.06218 D47 1.12687 0.00001 -0.00063 0.00003 -0.00059 1.12628 D48 -3.09509 0.00005 -0.00004 0.00051 0.00047 -3.09462 D49 0.06000 0.00003 -0.00017 0.00006 -0.00011 0.05989 D50 1.13622 -0.00003 -0.00018 0.00024 0.00006 1.13628 D51 -1.99187 -0.00005 -0.00031 -0.00020 -0.00052 -1.99239 D52 -0.98475 0.00002 -0.00012 0.00038 0.00026 -0.98449 D53 2.17035 0.00001 -0.00025 -0.00007 -0.00032 2.17002 D54 1.12708 0.00000 -0.00068 0.00095 0.00027 1.12735 D55 -0.98100 -0.00000 -0.00076 0.00100 0.00024 -0.98076 D56 -3.06535 -0.00000 -0.00069 0.00092 0.00023 -3.06512 D57 -1.08736 -0.00001 -0.00060 0.00044 -0.00016 -1.08753 D58 3.08774 -0.00002 -0.00069 0.00049 -0.00020 3.08755 D59 1.00340 -0.00001 -0.00061 0.00040 -0.00021 1.00319 D60 -3.12037 0.00002 -0.00057 0.00085 0.00028 -3.12010 D61 1.05473 0.00001 -0.00066 0.00090 0.00024 1.05498 D62 -1.02961 0.00001 -0.00059 0.00082 0.00023 -1.02938 D63 1.92423 -0.00004 -0.00040 -0.00047 -0.00087 1.92335 D64 -1.25558 -0.00005 -0.00051 -0.00108 -0.00159 -1.25717 D65 -2.16349 0.00003 -0.00025 -0.00007 -0.00032 -2.16381 D66 0.93989 0.00001 -0.00036 -0.00068 -0.00104 0.93885 D67 -0.11344 0.00000 -0.00022 -0.00037 -0.00059 -0.11403 D68 2.98994 -0.00001 -0.00033 -0.00097 -0.00130 2.98864 D69 0.01005 0.00001 -0.00012 0.00002 -0.00010 0.00995 D70 -3.13278 -0.00000 -0.00008 -0.00015 -0.00023 -3.13301 D71 3.13875 0.00002 0.00001 0.00044 0.00045 3.13921 D72 -0.00408 0.00001 0.00005 0.00027 0.00032 -0.00376 D73 3.13288 0.00000 0.00011 0.00000 0.00011 3.13300 D74 0.00078 0.00000 0.00018 -0.00000 0.00017 0.00095 D75 0.00382 -0.00002 -0.00001 -0.00041 -0.00042 0.00340 D76 -3.12829 -0.00001 0.00006 -0.00042 -0.00036 -3.12865 D77 -3.14093 -0.00001 -0.00001 -0.00015 -0.00016 -3.14109 D78 0.00136 -0.00001 -0.00002 -0.00012 -0.00014 0.00123 D79 0.00187 -0.00000 -0.00005 0.00002 -0.00003 0.00184 D80 -3.13902 0.00000 -0.00005 0.00005 -0.00001 -3.13903 D81 -0.00146 0.00001 -0.00003 0.00026 0.00024 -0.00123 D82 -3.14103 0.00000 0.00005 0.00006 0.00011 -3.14091 D83 3.13051 0.00001 -0.00009 0.00026 0.00017 3.13069 D84 -0.00905 0.00000 -0.00002 0.00007 0.00005 -0.00900 D85 0.00303 -0.00000 0.00024 -0.00034 -0.00011 0.00293 D86 -3.13459 -0.00001 0.00014 -0.00046 -0.00032 -3.13490 D87 3.14065 0.00001 0.00005 0.00020 0.00025 3.14090 D88 0.00303 -0.00000 -0.00004 0.00008 0.00004 0.00307 D89 -3.02382 -0.00001 -0.00017 -0.00029 -0.00047 -3.02428 D90 0.11865 -0.00000 -0.00020 -0.00012 -0.00032 0.11833 D91 0.12192 -0.00001 0.00002 -0.00086 -0.00083 0.12109 D92 -3.01879 -0.00001 -0.00001 -0.00068 -0.00069 -3.01948 D93 3.14152 0.00000 -0.00004 0.00018 0.00014 -3.14153 D94 0.00081 -0.00001 0.00001 -0.00019 -0.00018 0.00063 D95 -0.00078 0.00000 -0.00003 0.00015 0.00012 -0.00067 D96 -3.14149 -0.00001 0.00002 -0.00022 -0.00020 3.14149 D97 3.14150 -0.00001 0.00007 -0.00032 -0.00024 3.14125 D98 -0.00099 0.00000 0.00002 0.00006 0.00008 -0.00091 D99 -0.00210 -0.00000 0.00000 -0.00012 -0.00012 -0.00222 D100 3.13860 0.00001 -0.00005 0.00025 0.00021 3.13881 D101 -3.13562 0.00000 -0.00004 0.00007 0.00003 -3.13559 D102 0.01432 -0.00000 -0.00007 0.00004 -0.00003 0.01430 D103 0.00510 -0.00000 -0.00001 -0.00011 -0.00011 0.00499 D104 -3.12814 -0.00001 -0.00004 -0.00013 -0.00017 -3.12831 D105 3.13646 -0.00000 0.00004 -0.00006 -0.00002 3.13644 D106 -0.00409 -0.00000 0.00007 -0.00012 -0.00005 -0.00414 D107 -0.00428 0.00000 0.00001 0.00011 0.00012 -0.00416 D108 3.13835 0.00000 0.00004 0.00005 0.00009 3.13844 D109 -0.00260 0.00000 -0.00000 0.00005 0.00005 -0.00255 D110 -3.13983 -0.00000 -0.00000 -0.00002 -0.00002 -3.13985 D111 3.13078 0.00000 0.00003 0.00007 0.00010 3.13089 D112 -0.00644 0.00000 0.00003 0.00001 0.00003 -0.00641 D113 0.00097 -0.00000 -0.00000 -0.00006 -0.00006 0.00091 D114 -3.13985 0.00000 -0.00000 -0.00001 -0.00001 -3.13986 D115 3.14151 -0.00000 -0.00004 0.00000 -0.00003 3.14148 D116 0.00069 0.00000 -0.00004 0.00006 0.00002 0.00071 D117 -0.00081 0.00000 0.00001 0.00000 0.00001 -0.00080 D118 -3.14134 -0.00000 0.00001 -0.00007 -0.00006 -3.14140 D119 3.13643 0.00000 0.00001 0.00007 0.00008 3.13651 D120 -0.00409 0.00000 0.00001 -0.00000 0.00001 -0.00409 D121 0.00162 0.00000 -0.00001 0.00000 -0.00001 0.00161 D122 -3.14104 0.00000 -0.00001 0.00008 0.00007 -3.14098 D123 -3.14074 -0.00000 -0.00001 -0.00005 -0.00006 -3.14080 D124 -0.00022 0.00000 -0.00001 0.00002 0.00002 -0.00020 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.014404 0.001800 NO RMS Displacement 0.003189 0.001200 NO Predicted change in Energy=-1.085123D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.737724 -1.719089 2.556465 2 9 0 -3.572416 -1.103366 1.767857 3 9 0 -7.066411 -1.198637 -1.361976 4 8 0 -0.922654 0.279773 -1.323727 5 7 0 -2.121735 2.080255 0.691716 6 7 0 1.556871 -1.019398 0.224228 7 7 0 -1.810202 2.803542 -0.417778 8 7 0 -3.439131 3.833548 0.754043 9 7 0 8.696026 0.946842 -1.606010 10 6 0 -1.584432 -0.208196 -0.170351 11 6 0 -0.889738 -1.562729 0.226087 12 6 0 -1.431654 0.827386 0.977974 13 6 0 -3.074162 -0.472133 -0.477242 14 6 0 -0.803425 -2.525870 -0.971186 15 6 0 0.477767 -1.380132 0.844168 16 6 0 -3.989774 -0.905878 0.481870 17 6 0 -3.580619 -0.297125 -1.769693 18 6 0 2.660372 -0.973886 1.055577 19 6 0 -5.326765 -1.156692 0.221608 20 6 0 -4.915977 -0.535203 -2.085662 21 6 0 -3.095988 2.714051 1.372567 22 6 0 2.402519 -1.320071 2.358611 23 6 0 -5.763967 -0.961326 -1.078058 24 6 0 3.963915 -0.570537 0.497733 25 6 0 -2.629288 3.840930 -0.335313 26 6 0 5.143991 -0.638911 1.256846 27 6 0 4.043644 -0.103039 -0.823748 28 6 0 6.361396 -0.249564 0.721222 29 6 0 5.257591 0.288280 -1.369780 30 6 0 6.427989 0.219079 -0.600424 31 6 0 7.681317 0.621369 -1.156807 32 1 0 -1.522877 -2.018673 0.989786 33 1 0 -0.371318 1.045921 1.107981 34 1 0 -1.832099 0.443966 1.913963 35 1 0 -0.160439 -2.114176 -1.747668 36 1 0 -1.793528 -2.708786 -1.392606 37 1 0 -0.388648 -3.482248 -0.645803 38 1 0 -1.074182 1.240486 -1.381835 39 1 0 -2.898972 0.026574 -2.544271 40 1 0 -5.995359 -1.489810 1.003970 41 1 0 -5.291974 -0.395604 -3.090837 42 1 0 -3.511306 2.335820 2.293871 43 1 0 3.078189 -1.360328 3.197756 44 1 0 -2.636218 4.621419 -1.080577 45 1 0 5.118849 -1.006509 2.275141 46 1 0 3.140209 -0.049975 -1.416263 47 1 0 7.263447 -0.309086 1.317276 48 1 0 5.305043 0.648550 -2.389925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424741 0.000000 3 F 8.748118 4.691794 0.000000 4 O 4.669925 4.300256 6.319249 0.000000 5 N 5.107721 3.660328 6.278424 2.956609 0.000000 6 N 2.569027 5.357184 8.769786 3.198759 4.833066 7 N 5.982662 4.811063 6.673581 2.824517 1.360578 8 N 7.178205 5.041696 6.554203 4.824842 2.193959 9 N 9.368455 12.888018 15.909652 9.645915 11.117019 10 C 3.887253 2.917201 5.696757 1.416453 2.503770 11 C 2.846708 3.128072 6.387941 2.407867 3.873753 12 C 3.698969 2.989077 6.428889 2.420080 1.458710 13 C 5.028792 2.384782 4.153145 2.431231 2.964501 14 C 3.933238 4.146467 6.413989 2.830218 5.071447 15 C 1.764776 4.163386 7.862227 3.068588 4.330696 16 C 5.226328 1.366365 3.598773 3.751423 3.528541 17 C 6.275804 3.628271 3.623493 2.756170 3.720055 18 C 2.550406 6.274692 10.025237 4.480048 5.685835 19 C 6.522721 2.339118 2.352841 4.883410 4.579416 20 C 7.410484 4.120385 2.363944 4.146246 4.728873 21 C 5.979272 3.867287 6.208954 4.233094 1.347006 22 C 1.723341 6.007978 10.174386 5.213050 5.899968 23 C 7.487053 3.594761 1.353988 5.003898 5.064501 24 C 3.995729 7.661162 11.203620 5.283872 6.640742 25 C 7.114279 5.455169 6.792594 4.070798 2.100565 26 C 4.719214 8.743718 12.500617 6.656390 7.778432 27 C 4.996655 8.106876 11.176910 5.006060 6.713814 28 C 6.095351 10.025221 13.621544 7.584155 8.797297 29 C 6.314597 9.473673 12.413380 6.180423 7.868633 30 C 6.789813 10.361743 13.590022 7.386394 8.844851 31 C 8.214597 11.754781 14.861022 8.612367 10.081925 32 H 2.766686 2.375667 6.077336 3.315941 4.153154 33 H 3.312606 3.911764 7.480842 2.608478 2.075351 34 H 3.419885 2.333299 6.389674 3.367000 2.062818 35 H 4.414562 5.002224 6.977063 2.547879 5.233596 36 H 4.793944 3.966150 5.484960 3.113623 5.233262 37 H 3.825175 4.649861 7.093680 3.859734 5.977791 38 H 5.249028 4.653534 6.469661 0.974323 2.470262 39 H 6.503108 4.508297 4.501834 2.336594 3.910667 40 H 6.913554 2.569731 2.613356 5.855078 5.277105 41 H 8.366654 5.202376 2.604313 4.761278 5.521594 42 H 5.879244 3.479716 6.204545 4.900558 2.136147 43 H 2.453107 6.807436 11.123407 6.256236 6.719900 44 H 8.050690 6.462446 7.319757 4.673897 3.140578 45 H 4.447603 8.706596 12.717944 7.148856 8.028786 46 H 4.933604 7.503839 10.271196 4.077273 6.055535 47 H 6.790343 10.874274 14.605291 8.621712 9.704737 48 H 7.136728 9.958194 12.550762 6.329059 8.167209 6 7 8 9 10 6 N 0.000000 7 N 5.134610 0.000000 8 N 6.985114 2.255546 0.000000 9 N 7.627805 10.734992 12.695076 0.000000 10 C 3.268260 3.030307 4.542038 10.444283 0.000000 11 C 2.506214 4.508453 5.991490 10.076776 1.573061 12 C 3.593052 2.448798 3.621756 10.452805 1.553841 13 C 4.715721 3.511578 4.493123 11.909027 1.543742 14 C 3.044580 5.451835 7.096870 10.134214 2.573504 15 C 1.295731 4.932589 6.521707 8.885830 2.579795 16 C 5.553786 4.395419 4.779063 12.989278 2.588016 17 C 5.557985 3.817878 4.842697 12.340594 2.559407 18 C 1.382363 6.035377 7.772148 6.870397 4.484143 19 C 6.885006 5.334650 5.361823 14.296983 3.880508 20 C 6.889688 4.855399 5.415808 13.700845 3.856753 21 C 6.075065 2.206034 1.324233 12.290099 3.633858 22 C 2.315408 6.516098 7.953572 7.775947 4.850535 23 C 7.435993 5.499315 5.634915 14.594905 4.342770 24 C 2.463766 6.750036 8.617816 5.396393 5.600158 25 C 6.438928 1.324339 1.357423 11.758110 4.185016 26 C 3.752133 7.938239 9.691527 4.829857 6.891595 27 C 2.849913 6.548323 8.601050 4.833099 5.666852 28 C 4.891126 8.797374 10.617119 3.506835 7.995798 29 C 4.236297 7.562179 9.628735 3.508895 6.964079 30 C 5.093297 8.636006 10.595237 2.585505 8.035323 31 C 6.489084 9.767137 11.731744 1.156439 9.354965 32 H 3.327082 5.031655 6.162475 10.952553 2.151170 33 H 2.960485 2.736341 4.160242 9.465320 2.163004 34 H 4.059773 3.317393 3.926478 11.112359 2.197959 35 H 2.834796 5.354837 7.237665 9.371599 2.854547 36 H 4.085750 5.597886 7.079424 11.110351 2.791160 37 H 3.256936 6.448563 8.048968 10.152347 3.517864 38 H 3.822166 1.978453 4.108398 9.777190 1.956202 39 H 5.349129 3.663188 5.065935 11.669242 2.723716 40 H 7.606935 6.161963 5.910576 15.119063 4.741081 41 H 7.634491 5.431622 6.008482 14.130499 4.723370 42 H 6.420851 3.235052 2.149295 12.890201 4.032029 43 H 3.357455 7.369278 8.684673 7.743339 5.866138 44 H 7.148659 2.103873 2.152032 11.924695 5.025928 45 H 4.110243 8.353445 9.948815 5.628064 7.179952 46 H 2.477489 5.800526 7.942273 5.647720 4.888718 47 H 5.853573 9.748332 11.490163 3.489304 8.972635 48 H 4.864631 7.691558 9.822898 3.493174 7.288716 11 12 13 14 15 11 C 0.000000 12 C 2.563525 0.000000 13 C 2.540822 2.550340 0.000000 14 C 1.539010 3.929150 3.101300 0.000000 15 C 1.511766 2.921802 3.897022 2.499935 0.000000 16 C 3.179167 3.129586 1.395126 3.858571 4.507227 17 C 3.581303 3.665003 1.399127 3.649346 4.947288 18 C 3.692977 4.471609 5.957027 4.302826 2.230134 19 C 4.455569 4.436277 2.455858 4.874220 5.842097 20 C 4.755060 4.835599 2.446074 4.702968 6.195989 21 C 4.946999 2.546609 3.684296 6.181084 5.460152 22 C 3.930077 4.606366 6.225359 4.776984 2.449861 23 C 5.081396 5.118173 2.799169 5.202519 6.544432 24 C 4.961470 5.594370 7.105968 5.358038 3.595649 25 C 5.704449 3.498642 4.338268 6.653890 6.189058 26 C 6.190460 6.742915 8.400768 6.625443 4.742717 27 C 5.250820 5.838730 7.135786 5.420878 4.138646 28 C 7.385697 7.871300 9.513969 7.705872 5.992528 29 C 6.615337 7.109752 8.413855 6.694343 5.525567 30 C 7.576747 8.039612 9.528054 7.743743 6.328465 31 C 8.952411 9.361942 10.832261 9.051542 7.739576 32 H 1.091781 2.847545 2.636369 2.149482 2.105116 33 H 2.802062 1.090400 3.481779 4.155399 2.583848 34 H 2.786360 1.087862 2.846018 4.266402 3.131657 35 H 2.175242 4.206887 3.577718 1.088966 2.768346 36 H 2.179552 4.272600 2.735056 1.091493 3.453586 37 H 2.166987 4.722018 4.037473 1.092049 2.718378 38 H 3.236889 2.422217 2.784110 3.798339 3.772435 39 H 3.773299 3.898786 2.133544 3.657990 4.986252 40 H 5.165054 5.118347 3.429730 5.650738 6.476027 41 H 5.634167 5.740470 3.428619 5.401669 7.052904 42 H 5.132937 2.886505 3.969228 6.452074 5.641156 43 H 4.961474 5.481989 7.221213 5.814248 3.507416 44 H 6.557534 4.481438 5.147823 7.379353 7.029947 45 H 6.372686 6.924948 8.659480 6.922458 4.871029 46 H 4.607192 5.234889 6.299078 4.677649 3.737307 47 H 8.320863 8.775618 10.493476 8.673270 6.885959 48 H 7.078742 7.533777 8.667488 7.028736 6.154470 16 17 18 19 20 16 C 0.000000 17 C 2.368021 0.000000 18 C 6.675194 6.884049 0.000000 19 C 1.384987 2.784450 8.032639 0.000000 20 C 2.754536 1.392731 8.213458 2.424560 0.000000 21 C 3.833547 4.379023 6.843760 4.613429 5.082259 22 C 6.674963 7.340794 1.372673 8.020930 8.598138 23 C 2.363093 2.384645 8.690343 1.385080 1.384172 24 C 7.960771 7.882637 1.474145 9.313246 9.248117 25 C 5.005087 4.481738 7.286805 5.706380 5.238626 26 C 9.170470 9.240973 2.514176 10.534541 10.601230 27 C 8.178324 7.685171 2.490718 9.487229 9.058366 28 C 10.374718 10.249419 3.786029 11.733951 11.624945 29 C 9.506229 8.866599 3.771070 10.800420 10.231916 30 C 10.534073 10.089891 4.284909 11.863504 11.465620 31 C 11.884112 11.315938 5.713962 13.201202 12.684331 32 H 2.753520 3.848734 4.312248 3.975258 4.813751 33 H 4.158697 4.514908 3.643283 5.494872 5.775226 34 H 2.920365 4.144377 4.788469 4.199865 5.144519 35 H 4.592889 3.872956 4.137079 5.611217 5.022205 36 H 3.404062 3.025227 5.370354 4.183115 3.867103 37 H 4.569183 4.647237 4.299197 5.526808 5.590615 38 H 4.071971 2.965958 4.979088 5.138283 4.290435 39 H 3.349156 1.081386 6.698219 3.865797 2.143414 40 H 2.153122 3.866093 8.671247 1.081700 3.409130 41 H 3.836709 2.164222 8.987044 3.398934 1.082237 42 H 3.744448 4.842495 7.111761 4.448349 5.421825 43 H 7.585424 8.375301 2.216493 8.918642 9.617797 44 H 5.901218 5.055576 7.995278 6.505482 5.726975 45 H 9.284017 9.620013 2.744542 10.646615 10.951551 46 H 7.427795 6.734651 2.682135 8.694660 8.098499 47 H 11.299959 11.274897 4.658191 12.666191 12.647905 48 H 9.851755 8.957342 4.636600 11.095690 10.293838 21 22 23 24 25 21 C 0.000000 22 C 6.890573 0.000000 23 C 5.160627 8.867406 0.000000 24 C 7.835564 2.542169 9.862430 0.000000 25 C 2.098694 7.694948 5.782694 7.976548 0.000000 26 C 8.896797 3.032084 11.159717 1.404816 9.111959 27 C 7.983366 3.781781 9.848379 1.404003 7.766690 28 C 9.932239 4.415850 12.278781 2.429174 9.933821 29 C 9.120697 4.963782 11.096007 2.428739 8.711733 30 C 10.041101 5.227741 12.258275 2.810891 9.758194 31 C 11.266203 6.632726 13.538345 4.239956 10.832774 32 H 5.001987 4.215502 4.835371 5.695972 6.108598 33 H 3.205696 3.854369 6.155361 4.666860 3.872157 34 H 2.654017 4.608854 5.136791 6.052165 4.151399 35 H 6.454850 4.905190 5.759945 4.943171 6.599488 36 H 6.224929 5.797152 4.349362 6.426012 6.686938 37 H 7.056743 4.635960 5.952810 5.360088 7.664581 38 H 3.720997 5.712691 5.189830 5.674064 3.205600 39 H 4.754258 7.345578 3.366589 7.530574 4.416054 40 H 5.120026 8.508127 2.160481 10.014413 6.445223 41 H 5.866369 9.473982 2.143384 9.928742 5.712358 42 H 1.079050 6.952917 5.226429 8.218999 3.155300 43 H 7.619208 1.078107 9.829828 2.949305 8.491816 44 H 3.141234 8.515761 6.399208 8.544543 1.079180 45 H 9.063154 2.735642 11.387787 2.164053 9.505039 46 H 7.369366 4.050556 8.957081 2.147756 7.042350 47 H 10.791678 5.072977 13.261847 3.409827 10.854487 48 H 9.433978 5.903279 11.262135 3.409306 8.795813 26 27 28 29 30 26 C 0.000000 27 C 2.413876 0.000000 28 C 1.385843 2.789333 0.000000 29 C 2.787787 1.387426 2.424862 0.000000 30 C 2.415420 2.416348 1.403855 1.402330 0.000000 31 C 3.721834 3.724025 2.455139 2.455759 1.429066 32 H 6.813383 6.159928 8.084778 7.540844 8.411455 33 H 5.768834 4.954147 6.867117 6.196607 7.059242 34 H 7.090152 6.505277 8.308850 7.814789 8.637232 35 H 6.272200 4.751064 7.218485 5.938825 7.082911 36 H 7.709289 6.417638 8.776037 7.661671 8.763178 37 H 6.504978 5.576372 7.608029 6.827960 7.756831 38 H 7.011451 5.320588 7.869620 6.402983 7.611600 39 H 8.920797 7.153804 9.823142 8.244843 9.529313 40 H 11.174663 10.297828 12.422059 11.637233 12.642546 41 H 11.308002 9.611402 12.261899 10.710885 11.997397 42 H 9.210788 8.529059 10.326068 9.721539 10.566321 43 H 2.924912 4.322658 4.259867 5.322602 5.304890 44 H 9.678134 8.185781 10.388937 9.009548 10.088161 45 H 1.082905 3.402270 2.128744 3.870553 3.388921 46 H 3.392270 1.081704 3.871010 2.144734 3.398158 47 H 2.145817 3.872154 1.082829 3.405962 2.157434 48 H 3.870715 2.146840 3.406131 1.082931 2.155868 31 32 33 34 35 31 C 0.000000 32 H 9.812995 0.000000 33 H 8.375824 3.275941 0.000000 34 H 9.998309 2.648455 1.773651 0.000000 35 H 8.326191 3.059251 4.264436 4.769285 0.000000 36 H 10.045806 2.495055 4.730057 4.568888 1.773868 37 H 9.067808 2.470562 4.855962 4.904193 1.771386 38 H 8.780245 4.055617 2.594428 3.474359 3.496071 39 H 10.687439 4.308855 4.557088 4.603074 3.566083 40 H 14.006338 4.503665 6.170137 4.679777 6.481330 41 H 13.156025 5.787221 6.627286 6.141957 5.575862 42 H 11.837286 4.961461 3.595790 2.557963 6.882210 43 H 6.639136 5.145712 4.696412 5.386514 5.959380 44 H 11.066062 7.043916 4.764845 5.202402 7.207130 45 H 4.581975 6.840259 5.976342 7.109853 6.729101 46 H 4.597791 5.604393 4.461347 6.004851 3.907049 47 H 2.676088 8.957088 7.756899 9.146152 8.232030 48 H 2.677312 8.071989 6.679395 8.336912 6.157648 36 37 38 39 40 36 H 0.000000 37 H 1.769080 0.000000 38 H 4.014265 4.828656 0.000000 39 H 3.167102 4.713570 2.480866 0.000000 40 H 4.988474 6.174687 6.112656 4.947428 0.000000 41 H 4.524812 6.288733 4.836036 2.490668 4.296449 42 H 6.479887 7.227904 4.544243 5.395849 4.740233 43 H 6.828132 5.594144 6.706644 8.403620 9.335884 44 H 7.385079 8.420809 3.736499 4.829497 7.278481 45 H 8.008188 6.707736 7.534992 9.411666 11.197102 46 H 5.604605 4.982664 4.407672 6.144101 9.559773 47 H 9.753503 8.513354 8.899575 10.876534 13.314962 48 H 7.915557 7.247314 6.485456 8.229006 11.991254 41 42 43 44 45 41 H 0.000000 42 H 6.294961 0.000000 43 H 10.513644 7.609202 0.000000 44 H 6.022019 4.168530 9.313424 0.000000 45 H 11.728263 9.254788 2.267312 10.152610 0.000000 46 H 8.603800 7.981213 4.796878 7.436513 4.296095 47 H 13.307049 11.137530 4.707197 11.316490 2.450144 48 H 10.671377 10.124862 6.341659 8.975617 4.953456 46 47 48 46 H 0.000000 47 H 4.953833 0.000000 48 H 2.474360 4.300669 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): 0.2705114 0.0618476 0.0587832 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.0396846581 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.94D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-110302.chk" B after Tr= -0.000136 -0.000097 0.000470 Rot= 1.000000 0.000035 -0.000013 0.000014 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= 42548268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1108. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3421 683. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1101. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3421 683. Error on total polarization charges = 0.01250 SCF Done: E(RB3LYP) = -1795.81507843 A.U. after 11 cycles NFock= 11 Conv=0.24D-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 -0.000002403 0.000005840 -0.000002631 2 9 -0.000017215 0.000002266 0.000002827 3 9 0.000037718 0.000005083 0.000008057 4 8 0.000049032 0.000003135 0.000029267 5 7 -0.000048338 -0.000029806 -0.000082897 6 7 -0.000029789 0.000008341 0.000006168 7 7 0.000045774 0.000011604 -0.000001285 8 7 0.000024478 -0.000031340 0.000012953 9 7 0.000000553 0.000010190 0.000009151 10 6 -0.000019965 0.000030196 -0.000013519 11 6 0.000007458 -0.000035250 0.000007192 12 6 0.000030354 0.000020894 0.000024952 13 6 -0.000015055 -0.000012884 -0.000026556 14 6 0.000002576 -0.000014234 -0.000025237 15 6 -0.000007248 -0.000015083 0.000015355 16 6 -0.000038632 -0.000006733 0.000017141 17 6 -0.000022139 0.000001686 -0.000012176 18 6 -0.000005595 -0.000015227 0.000016259 19 6 0.000046130 -0.000000071 0.000034562 20 6 0.000015773 0.000003058 0.000007213 21 6 0.000000830 0.000046601 0.000068861 22 6 0.000021575 0.000005270 -0.000010293 23 6 -0.000051307 -0.000000854 -0.000035068 24 6 0.000022435 -0.000006469 0.000022366 25 6 -0.000027745 -0.000017994 0.000000669 26 6 0.000017692 0.000002489 0.000013246 27 6 0.000019073 0.000025931 -0.000074980 28 6 -0.000007517 -0.000014690 0.000035133 29 6 -0.000020686 -0.000001480 -0.000007935 30 6 -0.000001444 0.000014630 -0.000009056 31 6 -0.000024387 -0.000023135 -0.000009827 32 1 0.000021673 0.000014455 -0.000012808 33 1 -0.000002852 0.000006211 0.000008881 34 1 -0.000004968 0.000005905 -0.000015799 35 1 -0.000001791 -0.000003261 0.000000305 36 1 0.000008379 0.000000137 0.000003306 37 1 -0.000008012 0.000007126 0.000002683 38 1 -0.000018221 0.000008707 -0.000003689 39 1 -0.000004316 -0.000000530 0.000004655 40 1 -0.000007524 -0.000002674 0.000001395 41 1 -0.000006730 -0.000001333 -0.000006116 42 1 -0.000004144 -0.000005538 -0.000008557 43 1 0.000009966 -0.000001779 0.000001294 44 1 0.000003250 -0.000009062 -0.000001775 45 1 0.000001090 0.000004296 0.000002757 46 1 0.000016903 0.000002300 0.000005238 47 1 0.000001187 -0.000001418 0.000008587 48 1 -0.000005874 0.000004496 -0.000010272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082897 RMS 0.000020670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064090 RMS 0.000013416 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.07D-06 DEPred=-1.09D-06 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 9.60D-03 DXNew= 4.6947D-01 2.8811D-02 Trust test= 9.82D-01 RLast= 9.60D-03 DXMaxT set to 2.79D-01 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00249 0.00384 0.00547 0.00683 0.00736 Eigenvalues --- 0.00884 0.01094 0.01183 0.01475 0.01547 Eigenvalues --- 0.01613 0.01659 0.01695 0.01748 0.01753 Eigenvalues --- 0.01928 0.02042 0.02053 0.02113 0.02119 Eigenvalues --- 0.02133 0.02142 0.02155 0.02156 0.02163 Eigenvalues --- 0.02186 0.02195 0.02227 0.02238 0.02279 Eigenvalues --- 0.02284 0.02288 0.02344 0.02450 0.02467 Eigenvalues --- 0.02521 0.02765 0.02869 0.03721 0.04738 Eigenvalues --- 0.04894 0.05083 0.05432 0.05505 0.05635 Eigenvalues --- 0.05861 0.06630 0.07526 0.09431 0.12915 Eigenvalues --- 0.14840 0.15930 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16010 0.16013 0.16027 0.16139 0.16999 Eigenvalues --- 0.17639 0.18939 0.19328 0.21914 0.22178 Eigenvalues --- 0.22509 0.22703 0.22997 0.23649 0.23894 Eigenvalues --- 0.24143 0.24254 0.24722 0.24957 0.24969 Eigenvalues --- 0.25000 0.25000 0.25028 0.25116 0.25372 Eigenvalues --- 0.25741 0.26742 0.27855 0.28117 0.28854 Eigenvalues --- 0.28963 0.31051 0.32013 0.32846 0.34568 Eigenvalues --- 0.34672 0.34717 0.34783 0.34976 0.35188 Eigenvalues --- 0.35255 0.35564 0.35622 0.35636 0.35717 Eigenvalues --- 0.35769 0.35792 0.35814 0.36082 0.36206 Eigenvalues --- 0.36234 0.38177 0.41024 0.41419 0.42008 Eigenvalues --- 0.42484 0.42703 0.43398 0.45015 0.45245 Eigenvalues --- 0.45742 0.46415 0.46687 0.46986 0.47381 Eigenvalues --- 0.47577 0.47945 0.48188 0.48594 0.50742 Eigenvalues --- 0.51249 0.52285 0.52905 0.54084 0.59333 Eigenvalues --- 0.62143 0.65446 1.30183 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-4.43938008D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52420 -0.23272 -0.14866 -0.06475 -0.01082 RFO-DIIS coefs: -0.02175 -0.04550 Iteration 1 RMS(Cart)= 0.00146054 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33494 0.00000 -0.00033 0.00022 -0.00011 3.33483 R2 3.25664 0.00002 -0.00006 0.00014 0.00008 3.25672 R3 2.58206 -0.00000 -0.00010 0.00007 -0.00003 2.58202 R4 2.55867 -0.00004 0.00038 -0.00039 -0.00000 2.55867 R5 2.67671 -0.00000 0.00025 -0.00019 0.00006 2.67676 R6 1.84120 0.00001 0.00005 -0.00001 0.00004 1.84124 R7 2.57112 -0.00001 0.00012 -0.00008 0.00005 2.57117 R8 2.75656 -0.00002 0.00021 -0.00024 -0.00003 2.75653 R9 2.54547 0.00002 -0.00023 0.00022 -0.00001 2.54546 R10 2.44858 -0.00000 0.00013 -0.00012 0.00001 2.44859 R11 2.61229 0.00002 -0.00004 0.00004 0.00000 2.61229 R12 2.50264 -0.00000 -0.00002 0.00001 -0.00001 2.50263 R13 2.50244 -0.00004 0.00022 -0.00025 -0.00003 2.50241 R14 2.56516 0.00001 -0.00001 -0.00001 -0.00001 2.56514 R15 2.18535 -0.00000 -0.00000 -0.00002 -0.00002 2.18534 R16 2.97265 0.00004 -0.00017 0.00031 0.00014 2.97280 R17 2.93633 0.00000 -0.00004 0.00001 -0.00003 2.93631 R18 2.91725 0.00006 -0.00014 0.00035 0.00022 2.91747 R19 2.90831 0.00002 -0.00002 0.00012 0.00009 2.90840 R20 2.85682 0.00001 0.00007 -0.00001 0.00007 2.85689 R21 2.06317 -0.00003 0.00002 -0.00007 -0.00004 2.06312 R22 2.06056 -0.00000 -0.00000 0.00001 0.00001 2.06057 R23 2.05576 -0.00001 0.00003 -0.00007 -0.00004 2.05573 R24 2.63641 0.00004 0.00005 0.00008 0.00013 2.63654 R25 2.64397 0.00002 -0.00011 0.00009 -0.00001 2.64395 R26 2.05785 -0.00000 -0.00001 -0.00001 -0.00002 2.05783 R27 2.06262 -0.00001 0.00003 -0.00005 -0.00002 2.06260 R28 2.06367 -0.00001 0.00001 -0.00003 -0.00002 2.06365 R29 2.61725 -0.00003 0.00004 -0.00009 -0.00005 2.61720 R30 2.63188 -0.00001 0.00011 -0.00009 0.00002 2.63190 R31 2.04352 -0.00001 0.00001 -0.00001 -0.00001 2.04351 R32 2.59398 -0.00001 0.00005 -0.00006 -0.00001 2.59396 R33 2.78573 0.00002 -0.00001 0.00009 0.00008 2.78581 R34 2.61742 0.00003 -0.00007 0.00012 0.00005 2.61747 R35 2.04412 0.00001 -0.00002 0.00003 0.00001 2.04413 R36 2.61571 -0.00000 -0.00011 0.00006 -0.00005 2.61565 R37 2.04513 0.00001 -0.00003 0.00005 0.00001 2.04514 R38 2.03911 -0.00000 0.00002 -0.00001 0.00001 2.03912 R39 2.03733 0.00001 -0.00001 0.00003 0.00002 2.03735 R40 2.65472 0.00001 0.00002 -0.00002 0.00000 2.65472 R41 2.65318 0.00006 -0.00008 0.00020 0.00012 2.65330 R42 2.03935 -0.00000 0.00003 -0.00003 0.00000 2.03936 R43 2.61886 -0.00003 -0.00000 -0.00008 -0.00008 2.61878 R44 2.04639 0.00000 0.00001 0.00002 0.00003 2.04642 R45 2.62185 -0.00003 0.00006 -0.00011 -0.00005 2.62180 R46 2.04412 -0.00002 0.00001 -0.00006 -0.00004 2.04408 R47 2.65290 0.00003 -0.00001 0.00008 0.00007 2.65298 R48 2.04625 0.00001 -0.00001 0.00003 0.00003 2.04628 R49 2.65002 0.00001 -0.00003 0.00003 -0.00000 2.65002 R50 2.04644 0.00001 -0.00001 0.00005 0.00004 2.04648 R51 2.70054 -0.00002 0.00003 -0.00006 -0.00004 2.70051 A1 1.55723 0.00001 0.00011 -0.00004 0.00006 1.55729 A2 1.89188 -0.00001 -0.00013 -0.00001 -0.00014 1.89174 A3 2.10400 -0.00000 0.00022 -0.00017 0.00005 2.10404 A4 1.90462 0.00003 -0.00004 0.00018 0.00014 1.90475 A5 2.27457 -0.00003 -0.00018 -0.00001 -0.00018 2.27439 A6 1.96735 0.00001 -0.00004 0.00011 0.00007 1.96742 A7 1.79674 -0.00003 0.00018 -0.00024 -0.00006 1.79668 A8 1.79758 0.00001 0.00014 0.00002 0.00017 1.79774 A9 1.87080 -0.00001 -0.00001 -0.00004 -0.00004 1.87076 A10 1.90311 -0.00002 -0.00000 -0.00036 -0.00037 1.90274 A11 1.92611 0.00002 -0.00002 0.00017 0.00015 1.92626 A12 1.92220 0.00001 0.00018 -0.00013 0.00005 1.92225 A13 1.90609 0.00000 0.00002 0.00009 0.00011 1.90620 A14 1.93451 -0.00000 -0.00017 0.00026 0.00010 1.93460 A15 1.94721 0.00000 0.00002 0.00007 0.00009 1.94731 A16 1.98069 -0.00000 0.00013 -0.00013 0.00001 1.98069 A17 1.85437 -0.00000 0.00008 -0.00011 -0.00003 1.85434 A18 1.92082 -0.00000 0.00008 -0.00004 0.00004 1.92086 A19 1.89162 0.00000 -0.00021 0.00022 0.00001 1.89163 A20 1.86401 -0.00000 -0.00013 0.00000 -0.00013 1.86388 A21 1.96154 -0.00002 0.00007 -0.00022 -0.00014 1.96140 A22 1.88735 0.00000 0.00005 -0.00001 0.00004 1.88739 A23 1.87279 -0.00000 -0.00016 0.00008 -0.00008 1.87271 A24 1.89367 0.00001 0.00012 -0.00007 0.00006 1.89373 A25 1.94417 0.00001 -0.00007 0.00013 0.00006 1.94423 A26 1.90287 -0.00000 -0.00001 0.00009 0.00008 1.90295 A27 2.15294 0.00001 -0.00024 0.00021 -0.00003 2.15292 A28 2.10781 0.00000 0.00015 -0.00011 0.00004 2.10785 A29 2.02237 -0.00001 0.00009 -0.00010 -0.00001 2.02236 A30 1.92968 0.00001 0.00006 -0.00006 -0.00000 1.92968 A31 1.93303 0.00000 -0.00003 0.00005 0.00002 1.93305 A32 1.91514 -0.00001 0.00003 -0.00006 -0.00003 1.91510 A33 1.90039 -0.00000 -0.00004 0.00006 0.00002 1.90041 A34 1.89577 0.00000 -0.00003 0.00006 0.00003 1.89580 A35 1.88895 0.00000 0.00000 -0.00003 -0.00003 1.88891 A36 1.97688 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0.00557 D25 -3.14064 0.00001 0.00001 0.00029 0.00031 -3.14034 D26 0.00466 -0.00000 -0.00000 -0.00013 -0.00014 0.00452 D27 3.14017 0.00001 0.00002 0.00034 0.00036 3.14053 D28 -0.00605 -0.00001 0.00010 -0.00050 -0.00039 -0.00644 D29 3.13951 0.00000 -0.00007 0.00011 0.00004 3.13956 D30 -0.89938 -0.00002 -0.00054 -0.00007 -0.00060 -0.89998 D31 1.28253 -0.00001 -0.00030 -0.00016 -0.00047 1.28207 D32 -2.95763 -0.00002 -0.00034 -0.00030 -0.00064 -2.95828 D33 -2.96755 0.00001 -0.00063 0.00046 -0.00017 -2.96771 D34 -0.78563 0.00001 -0.00040 0.00037 -0.00003 -0.78567 D35 1.25738 0.00000 -0.00044 0.00023 -0.00021 1.25717 D36 1.18743 0.00000 -0.00055 0.00016 -0.00039 1.18705 D37 -2.91384 0.00000 -0.00032 0.00006 -0.00025 -2.91409 D38 -0.87083 -0.00000 -0.00036 -0.00007 -0.00043 -0.87125 D39 1.14765 0.00001 0.00031 0.00015 0.00046 1.14811 D40 -0.93850 0.00001 0.00012 0.00034 0.00047 -0.93804 D41 -3.03322 0.00000 0.00011 0.00019 0.00030 -3.03293 D42 -3.08731 -0.00000 0.00040 -0.00018 0.00022 -3.08709 D43 1.10973 -0.00000 0.00022 0.00001 0.00023 1.10996 D44 -0.98500 -0.00001 0.00020 -0.00014 0.00006 -0.98493 D45 -0.97604 0.00001 0.00044 0.00002 0.00045 -0.97558 D46 -3.06218 0.00001 0.00025 0.00020 0.00046 -3.06173 D47 1.12628 -0.00000 0.00024 0.00005 0.00029 1.12657 D48 -3.09462 0.00001 0.00002 0.00032 0.00034 -3.09427 D49 0.05989 0.00001 -0.00007 0.00011 0.00004 0.05994 D50 1.13628 0.00001 0.00003 0.00021 0.00024 1.13652 D51 -1.99239 0.00001 -0.00006 0.00000 -0.00006 -1.99245 D52 -0.98449 -0.00000 -0.00010 0.00015 0.00005 -0.98444 D53 2.17002 -0.00001 -0.00019 -0.00006 -0.00025 2.16977 D54 1.12735 0.00000 0.00022 0.00031 0.00053 1.12788 D55 -0.98076 -0.00000 0.00025 0.00025 0.00050 -0.98026 D56 -3.06512 0.00000 0.00025 0.00030 0.00055 -3.06457 D57 -1.08753 0.00000 -0.00003 0.00045 0.00042 -1.08710 D58 3.08755 -0.00000 -0.00000 0.00039 0.00039 3.08794 D59 1.00319 0.00000 -0.00001 0.00044 0.00044 1.00363 D60 -3.12010 0.00000 0.00021 0.00035 0.00055 -3.11954 D61 1.05498 -0.00000 0.00023 0.00029 0.00052 1.05550 D62 -1.02938 0.00000 0.00023 0.00034 0.00057 -1.02881 D63 1.92335 -0.00000 -0.00051 -0.00034 -0.00085 1.92250 D64 -1.25717 -0.00000 -0.00069 -0.00002 -0.00071 -1.25788 D65 -2.16381 -0.00000 -0.00032 -0.00037 -0.00069 -2.16450 D66 0.93885 0.00000 -0.00049 -0.00006 -0.00055 0.93830 D67 -0.11403 -0.00000 -0.00060 -0.00014 -0.00073 -0.11476 D68 2.98864 0.00000 -0.00077 0.00018 -0.00059 2.98804 D69 0.00995 0.00000 -0.00013 -0.00001 -0.00014 0.00981 D70 -3.13301 -0.00000 -0.00016 0.00003 -0.00014 -3.13315 D71 3.13921 0.00001 -0.00005 0.00019 0.00014 3.13935 D72 -0.00376 0.00000 -0.00008 0.00023 0.00015 -0.00361 D73 3.13300 0.00000 0.00011 0.00000 0.00011 3.13311 D74 0.00095 0.00000 0.00017 -0.00005 0.00011 0.00106 D75 0.00340 -0.00000 0.00003 -0.00020 -0.00017 0.00323 D76 -3.12865 -0.00000 0.00009 -0.00025 -0.00017 -3.12881 D77 -3.14109 -0.00000 0.00004 -0.00008 -0.00005 -3.14114 D78 0.00123 -0.00000 -0.00001 -0.00002 -0.00003 0.00119 D79 0.00184 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0.00000 -0.00012 0.00007 -0.00004 3.14121 D98 -0.00091 0.00000 -0.00004 0.00006 0.00001 -0.00089 D99 -0.00222 0.00000 -0.00008 0.00007 -0.00001 -0.00223 D100 3.13881 0.00000 -0.00001 0.00006 0.00005 3.13885 D101 -3.13559 -0.00000 -0.00007 0.00006 -0.00002 -3.13560 D102 0.01430 -0.00000 -0.00011 -0.00001 -0.00012 0.01418 D103 0.00499 -0.00000 -0.00007 -0.00006 -0.00013 0.00486 D104 -3.12831 -0.00000 -0.00010 -0.00013 -0.00023 -3.12854 D105 3.13644 0.00000 0.00007 -0.00005 0.00002 3.13645 D106 -0.00414 -0.00000 0.00008 -0.00008 -0.00000 -0.00414 D107 -0.00416 0.00000 0.00006 0.00006 0.00013 -0.00404 D108 3.13844 0.00000 0.00007 0.00004 0.00011 3.13855 D109 -0.00255 0.00000 0.00002 0.00002 0.00004 -0.00251 D110 -3.13985 -0.00000 -0.00000 -0.00002 -0.00002 -3.13987 D111 3.13089 0.00000 0.00006 0.00009 0.00014 3.13103 D112 -0.00641 0.00000 0.00003 0.00005 0.00008 -0.00633 D113 0.00091 -0.00000 -0.00002 -0.00002 -0.00004 0.00087 D114 -3.13986 0.00000 -0.00003 0.00001 -0.00002 -3.13987 D115 3.14148 -0.00000 -0.00003 0.00000 -0.00002 3.14146 D116 0.00071 0.00000 -0.00003 0.00004 0.00000 0.00071 D117 -0.00080 0.00000 0.00002 0.00002 0.00005 -0.00075 D118 -3.14140 0.00000 0.00000 0.00001 0.00001 -3.14139 D119 3.13651 0.00000 0.00005 0.00006 0.00011 3.13662 D120 -0.00409 0.00000 0.00002 0.00005 0.00007 -0.00401 D121 0.00161 -0.00000 -0.00002 -0.00002 -0.00005 0.00157 D122 -3.14098 -0.00000 -0.00000 -0.00001 -0.00001 -3.14099 D123 -3.14080 -0.00000 -0.00002 -0.00005 -0.00007 -3.14087 D124 -0.00020 -0.00000 0.00000 -0.00004 -0.00004 -0.00024 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007450 0.001800 NO RMS Displacement 0.001460 0.001200 NO Predicted change in Energy=-2.129114D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.737978 -1.717706 2.556577 2 9 0 -3.573123 -1.103926 1.767418 3 9 0 -7.066306 -1.198555 -1.363220 4 8 0 -0.922451 0.280750 -1.323025 5 7 0 -2.122841 2.079969 0.692357 6 7 0 1.557085 -1.019260 0.224057 7 7 0 -1.812760 2.802877 -0.417821 8 7 0 -3.439529 3.833540 0.756312 9 7 0 8.697371 0.945449 -1.605052 10 6 0 -1.584572 -0.207942 -0.170116 11 6 0 -0.889520 -1.562470 0.226013 12 6 0 -1.432131 0.827423 0.978429 13 6 0 -3.074286 -0.472084 -0.477487 14 6 0 -0.803069 -2.525500 -0.971404 15 6 0 0.477970 -1.379698 0.844160 16 6 0 -3.990118 -0.906134 0.481378 17 6 0 -3.580533 -0.296634 -1.769952 18 6 0 2.660661 -0.973456 1.055295 19 6 0 -5.327006 -1.156964 0.220743 20 6 0 -4.915812 -0.534744 -2.086285 21 6 0 -3.095538 2.714343 1.374876 22 6 0 2.402861 -1.318976 2.358508 23 6 0 -5.763932 -0.961246 -1.078991 24 6 0 3.964330 -0.570590 0.497292 25 6 0 -2.631796 3.840238 -0.334605 26 6 0 5.144020 -0.637530 1.257135 27 6 0 4.044564 -0.104951 -0.824885 28 6 0 6.361566 -0.248740 0.721536 29 6 0 5.258677 0.285796 -1.370887 30 6 0 6.428687 0.217933 -0.600822 31 6 0 7.682192 0.619636 -1.157182 32 1 0 -1.522463 -2.018632 0.989711 33 1 0 -0.371885 1.046431 1.108425 34 1 0 -1.832440 0.443730 1.914343 35 1 0 -0.159815 -2.113821 -1.747656 36 1 0 -1.793081 -2.708217 -1.393094 37 1 0 -0.388566 -3.481979 -0.646007 38 1 0 -1.075560 1.241212 -1.381473 39 1 0 -2.898770 0.027445 -2.544262 40 1 0 -5.995798 -1.490345 1.002831 41 1 0 -5.291646 -0.394854 -3.091488 42 1 0 -3.509423 2.336569 2.297018 43 1 0 3.078633 -1.359000 3.197597 44 1 0 -2.639936 4.620336 -1.080268 45 1 0 5.118424 -1.003477 2.276028 46 1 0 3.141425 -0.052913 -1.417897 47 1 0 7.263327 -0.307121 1.318165 48 1 0 5.306536 0.644607 -2.391547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425505 0.000000 3 F 8.748782 4.691714 0.000000 4 O 4.669279 4.300492 6.319566 0.000000 5 N 5.107048 3.660091 6.277896 2.956331 0.000000 6 N 2.568932 5.358000 8.770090 3.198685 4.833878 7 N 5.982389 4.810120 6.671206 2.823681 1.360603 8 N 7.176967 5.041701 6.554991 4.825105 2.193802 9 N 9.368216 12.889473 15.910649 9.646882 11.119451 10 C 3.886963 2.917390 5.696861 1.416483 2.503624 11 C 2.846819 3.128565 6.388332 2.407917 3.873748 12 C 3.698325 2.989391 6.428985 2.419776 1.458694 13 C 5.028964 2.384882 4.153133 2.431478 2.964247 14 C 3.933701 4.146711 6.414238 2.830711 5.071513 15 C 1.764717 4.164110 7.862662 3.068381 4.330884 16 C 5.226854 1.366348 3.598748 3.751686 3.528180 17 C 6.275973 3.628328 3.623466 2.756541 3.719688 18 C 2.550385 6.275683 10.025656 4.479747 5.686564 19 C 6.523388 2.339043 2.352836 4.883682 4.578955 20 C 7.410865 4.120414 2.363915 4.146629 4.728453 21 C 5.977903 3.867991 6.210873 4.233598 1.346998 22 C 1.723383 6.008994 10.175013 5.212534 5.900073 23 C 7.487618 3.594725 1.353987 5.004203 5.064011 24 C 3.995733 7.662302 11.204053 5.283840 6.642075 25 C 7.113723 5.454297 6.790609 4.070478 2.100531 26 C 4.718955 8.744512 12.500923 6.656015 7.778884 27 C 4.996876 8.108461 11.177531 5.006810 6.716604 28 C 6.095078 10.026129 13.621899 7.584029 8.798233 29 C 6.314722 9.475283 12.414047 6.181315 7.871648 30 C 6.789700 10.363015 13.590531 7.386796 8.846927 31 C 8.214455 11.756107 14.861577 8.612911 10.084247 32 H 2.766807 2.376283 6.078077 3.316010 4.153000 33 H 3.312008 3.912317 7.480927 2.607938 2.075369 34 H 3.419257 2.333839 6.390061 3.366778 2.062732 35 H 4.414676 5.002630 6.977473 2.548705 5.234024 36 H 4.794504 3.966249 5.485151 3.113973 5.233027 37 H 3.826004 4.649855 7.093704 3.860248 5.977808 38 H 5.249034 4.653279 6.468526 0.974344 2.470036 39 H 6.503080 4.508364 4.501811 2.336968 3.910323 40 H 6.914446 2.569683 2.613298 5.855360 5.276679 41 H 8.367015 5.202410 2.604278 4.761698 5.521192 42 H 5.877494 3.481600 6.208532 4.901380 2.136209 43 H 2.453210 6.808548 11.124145 6.255676 6.719975 44 H 8.050325 6.461218 7.316578 4.673403 3.140549 45 H 4.447149 8.706995 12.718091 7.148048 8.028173 46 H 4.934019 7.505732 10.271965 4.078654 6.059278 47 H 6.789963 10.874989 14.605577 8.621395 9.705152 48 H 7.136958 9.960055 12.551571 6.330435 8.171069 6 7 8 9 10 6 N 0.000000 7 N 5.135815 0.000000 8 N 6.985636 2.255488 0.000000 9 N 7.628197 10.738827 12.697300 0.000000 10 C 3.268581 3.029597 4.542324 10.445463 0.000000 11 C 2.506184 4.508120 5.991718 10.077248 1.573137 12 C 3.593706 2.448839 3.621563 10.454430 1.553826 13 C 4.716054 3.510039 4.493780 11.910193 1.543857 14 C 3.044374 5.451379 7.097415 10.134463 2.573690 15 C 1.295736 4.932948 6.521684 8.886140 2.579893 16 C 5.554321 4.393883 4.779461 12.990532 2.588160 17 C 5.558182 3.815790 4.843576 12.341673 2.559532 18 C 1.382365 6.036742 7.772317 6.870336 4.484378 19 C 6.885469 5.332732 5.362325 14.298140 3.880622 20 C 6.889908 4.853084 5.416796 13.701872 3.856898 21 C 6.075449 2.206155 1.324218 12.291528 3.634524 22 C 2.315394 6.516835 7.952922 7.775493 4.850562 23 C 7.436302 5.497047 5.635704 14.595941 4.342876 24 C 2.463897 6.752221 8.618618 5.396285 5.600648 25 C 6.439996 1.324334 1.357415 11.761967 4.184674 26 C 3.752208 7.939689 9.691161 4.829517 6.891701 27 C 2.850226 6.552054 8.603693 4.833282 5.668024 28 C 4.891239 8.799438 10.617329 3.506435 7.996113 29 C 4.236602 7.566324 9.631731 3.509215 6.965320 30 C 5.093483 8.639264 10.596986 2.585476 8.036118 31 C 6.489278 9.770738 11.733853 1.156430 9.355859 32 H 3.326949 5.031140 6.162591 10.952788 2.151199 33 H 2.961437 2.736905 4.159615 9.467025 2.163036 34 H 4.060330 3.317371 3.926141 11.113720 2.197973 35 H 2.834337 5.354868 7.238610 9.371724 2.854985 36 H 4.085507 5.596758 7.079923 11.110525 2.791151 37 H 3.256925 6.448241 8.049328 10.152642 3.517985 38 H 3.823386 1.977596 4.108362 9.779961 1.956150 39 H 5.349189 3.661174 5.066810 11.670275 2.723801 40 H 7.607526 6.160180 5.910925 15.120296 4.741232 41 H 7.634647 5.429238 6.009593 14.131472 4.723531 42 H 6.420923 3.235190 2.149321 12.890585 4.033155 43 H 3.357450 7.370087 8.683822 7.742489 5.866166 44 H 7.149916 2.103857 2.152074 11.929574 5.025380 45 H 4.110227 8.353829 9.947101 5.627607 7.179599 46 H 2.477897 5.805139 7.946109 5.648034 4.890403 47 H 5.853667 9.749928 11.489642 3.488640 8.972744 48 H 4.864999 7.696630 9.827103 3.493829 7.290334 11 12 13 14 15 11 C 0.000000 12 C 2.563620 0.000000 13 C 2.541073 2.550506 0.000000 14 C 1.539060 3.929333 3.101434 0.000000 15 C 1.511801 2.921968 3.897311 2.500039 0.000000 16 C 3.179575 3.129789 1.395196 3.858783 4.507737 17 C 3.581587 3.665070 1.399119 3.649634 4.947531 18 C 3.693024 4.472138 5.957382 4.302763 2.230190 19 C 4.455979 4.436432 2.455878 4.874434 5.842603 20 C 4.755415 4.835702 2.446095 4.703268 6.196317 21 C 4.947477 2.546480 3.685785 6.181941 5.460109 22 C 3.930216 4.606387 6.225691 4.777237 2.449927 23 C 5.081771 5.118282 2.799158 5.202752 6.544842 24 C 4.961580 5.595331 7.106477 5.357876 3.595786 25 C 5.704303 3.498615 4.337318 6.653749 6.189335 26 C 6.190503 6.743109 8.401002 6.625608 4.742719 27 C 5.251088 5.840843 7.136770 5.420338 4.138995 28 C 7.385775 7.871838 9.514349 7.705950 5.992562 29 C 6.615626 7.111931 8.414916 6.693858 5.525890 30 C 7.576915 8.041018 9.528789 7.743516 6.328620 31 C 8.952601 9.363487 10.833081 9.051300 7.739736 32 H 1.091758 2.847511 2.636785 2.149514 2.105031 33 H 2.802313 1.090405 3.481949 4.155754 2.584220 34 H 2.786466 1.087843 2.846357 4.266551 3.131801 35 H 2.175276 4.207285 3.578096 1.088955 2.768252 36 H 2.179602 4.272605 2.734979 1.091482 3.453685 37 H 2.167000 4.722157 4.037444 1.092038 2.718652 38 H 3.237167 2.422292 2.783429 3.798753 3.773071 39 H 3.773505 3.898762 2.133517 3.658330 4.986365 40 H 5.165533 5.118565 3.429786 5.650981 6.476658 41 H 5.634523 5.740561 3.428652 5.402012 7.053206 42 H 5.133756 2.886406 3.971870 6.453421 5.640987 43 H 4.961648 5.481983 7.221583 5.814542 3.507498 44 H 6.557242 4.481430 5.146333 7.378950 7.030304 45 H 6.372631 6.924285 8.659371 6.922892 4.870893 46 H 4.607572 5.237822 6.300407 4.676759 3.737814 47 H 8.320915 8.775740 10.493704 8.673527 6.885940 48 H 7.079118 7.536564 8.668840 7.028062 6.154889 16 17 18 19 20 16 C 0.000000 17 C 2.368066 0.000000 18 C 6.675835 6.884229 0.000000 19 C 1.384960 2.784457 8.033242 0.000000 20 C 2.754584 1.392743 8.213704 2.424586 0.000000 21 C 3.834901 4.380770 6.843670 4.615028 5.084250 22 C 6.675645 7.341006 1.372665 8.021666 8.598499 23 C 2.363092 2.384611 8.690747 1.385106 1.384143 24 C 7.961539 7.882919 1.474186 9.313927 9.248410 25 C 5.003890 4.480405 7.287906 5.704787 5.236944 26 C 9.170956 9.241066 2.514092 10.535004 10.601380 27 C 8.179507 7.685831 2.490897 9.488223 9.058929 28 C 10.375318 10.249641 3.785936 11.734495 11.625185 29 C 9.507460 8.867362 3.771176 10.801459 10.232561 30 C 10.534998 10.090398 4.284875 11.864300 11.466071 31 C 11.885103 11.316537 5.713910 13.202053 12.684855 32 H 2.754157 3.849243 4.312217 3.975969 4.814405 33 H 4.159003 4.514897 3.644050 5.495102 5.775254 34 H 2.920804 4.144635 4.788980 4.200297 5.144864 35 H 4.593291 3.873497 4.136672 5.611598 5.022715 36 H 3.404133 3.025349 5.370272 4.183238 3.867292 37 H 4.569152 4.647400 4.299407 5.526765 5.590755 38 H 4.071358 2.964924 4.980154 5.137425 4.289326 39 H 3.349196 1.081381 6.698200 3.865800 2.143423 40 H 2.153130 3.866106 8.672036 1.081706 3.409132 41 H 3.836763 2.164258 8.987200 3.398961 1.082244 42 H 3.747364 4.845519 7.111123 4.451887 5.425469 43 H 7.586183 8.375539 2.216484 8.919487 9.618210 44 H 5.899458 5.053413 7.996716 6.503089 5.724206 45 H 9.284168 9.619846 2.744392 10.646819 10.951501 46 H 7.429276 6.735582 2.682390 8.695884 8.099258 47 H 11.300401 11.275012 4.658073 12.666612 12.648065 48 H 9.853237 8.958365 4.636756 11.096933 10.294681 21 22 23 24 25 21 C 0.000000 22 C 6.889672 0.000000 23 C 5.162533 8.867969 0.000000 24 C 7.835986 2.542125 9.862878 0.000000 25 C 2.098814 7.695331 5.780885 7.978492 0.000000 26 C 8.896023 3.031723 11.160004 1.404817 9.113032 27 C 7.985513 3.781936 9.849081 1.404068 7.770371 28 C 9.931945 4.415477 12.279139 2.429118 9.935579 29 C 9.123046 4.963806 11.096766 2.428749 8.715934 30 C 10.042226 5.227523 12.258836 2.810814 9.761369 31 C 11.267590 6.632468 13.538964 4.239860 10.836386 32 H 5.002396 4.215600 4.836078 5.695981 6.108256 33 H 3.204873 3.854487 6.155463 4.668084 3.872324 34 H 2.653700 4.608924 5.137182 6.053051 4.151265 35 H 6.455993 4.905066 5.760353 4.942664 6.599865 36 H 6.225930 5.797451 4.349509 6.425791 6.686262 37 H 7.057341 4.636568 5.952825 5.360133 7.664457 38 H 3.721275 5.713268 5.188752 5.675639 3.205111 39 H 4.755815 7.345563 3.366554 7.530660 4.414889 40 H 5.121457 8.509095 2.160483 10.015272 6.443629 41 H 5.868424 9.474275 2.143361 9.928913 5.710622 42 H 1.079054 6.951394 5.230280 8.218733 3.155422 43 H 7.618059 1.078119 9.830481 2.949186 8.492203 44 H 3.141356 8.516479 6.396359 8.546973 1.079181 45 H 9.061094 2.735073 11.387871 2.164076 9.504887 46 H 7.372720 4.050881 8.957975 2.147816 7.047001 47 H 10.790670 5.072505 13.262116 3.409785 10.855676 48 H 9.437404 5.903390 11.263074 3.409342 8.801147 26 27 28 29 30 26 C 0.000000 27 C 2.413970 0.000000 28 C 1.385800 2.789372 0.000000 29 C 2.787863 1.387398 2.424939 0.000000 30 C 2.415407 2.416299 1.403894 1.402330 0.000000 31 C 3.721788 3.723948 2.455139 2.455717 1.429047 32 H 6.813292 6.160091 8.084698 7.540999 8.411468 33 H 5.769146 4.956651 6.867789 6.199096 7.060858 34 H 7.090278 6.507195 8.309274 7.816752 8.638475 35 H 6.272071 4.750144 7.218300 5.938028 7.082419 36 H 7.709399 6.417005 8.776044 7.661064 8.762849 37 H 6.505563 5.575747 7.608436 6.827367 7.756696 38 H 7.012496 5.323308 7.871052 6.405895 7.613819 39 H 8.920722 7.154276 9.823214 8.245453 9.529674 40 H 11.175308 10.298967 12.422768 11.638403 12.643486 41 H 11.308074 9.611781 12.262049 10.711352 11.997713 42 H 9.209163 8.530533 10.324843 9.723105 10.566556 43 H 2.924335 4.322733 4.259250 5.322499 5.304485 44 H 9.679803 8.190000 10.391412 9.014477 10.092123 45 H 1.082920 3.402379 2.128726 3.870644 3.388937 46 H 3.392339 1.081680 3.871025 2.144689 3.398097 47 H 2.145777 3.872206 1.082843 3.406050 2.157503 48 H 3.870810 2.146821 3.406236 1.082951 2.155916 31 32 33 34 35 31 C 0.000000 32 H 9.813015 0.000000 33 H 8.377547 3.276054 0.000000 34 H 9.999671 2.648444 1.773689 0.000000 35 H 8.325714 3.059256 4.264899 4.769589 0.000000 36 H 10.045450 2.495299 4.730198 4.568967 1.773860 37 H 9.067617 2.470360 4.856419 4.904218 1.771387 38 H 8.782647 4.055714 2.594742 3.474370 3.496988 39 H 10.687910 4.309248 4.556929 4.603207 3.566718 40 H 14.007323 4.504441 6.170476 4.680284 6.481713 41 H 13.156413 5.787882 6.627263 6.142285 5.576417 42 H 11.837719 4.962342 3.594628 2.557646 6.883693 43 H 6.638664 5.145868 4.696468 5.386577 5.959264 44 H 11.070585 7.043398 4.765210 5.202286 7.207308 45 H 4.581957 6.840067 5.975694 7.109130 6.729242 46 H 4.597701 5.604684 4.464774 6.007480 3.905672 47 H 2.676129 8.956967 7.757098 9.146157 8.232039 48 H 2.677317 8.072235 6.682495 8.339426 6.156664 36 37 38 39 40 36 H 0.000000 37 H 1.769041 0.000000 38 H 4.014095 4.829223 0.000000 39 H 3.167268 4.713868 2.479798 0.000000 40 H 4.988637 6.174651 6.111878 4.947438 0.000000 41 H 4.525058 6.288951 4.834898 2.490713 4.296437 42 H 6.481714 7.228875 4.544754 5.398420 4.743654 43 H 6.828501 5.594802 6.707183 8.403602 9.336999 44 H 7.383950 8.420496 3.735837 4.827517 7.276093 45 H 8.008588 6.708815 7.535342 9.411344 11.197500 46 H 5.603624 4.981481 4.411241 6.144844 9.561118 47 H 9.753703 8.514058 8.900698 10.876511 13.315550 48 H 7.914727 7.246365 6.489017 8.229900 11.992605 41 42 43 44 45 41 H 0.000000 42 H 6.298649 0.000000 43 H 10.513978 7.607282 0.000000 44 H 6.019028 4.168652 9.314216 0.000000 45 H 11.728180 9.251815 2.266370 10.153036 0.000000 46 H 8.604331 7.983983 4.797145 7.441598 4.296182 47 H 13.307144 11.135501 4.706419 11.318434 2.450107 48 H 10.672013 10.127512 6.341650 8.981776 4.953567 46 47 48 46 H 0.000000 47 H 4.953861 0.000000 48 H 2.474315 4.300789 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): 0.2705386 0.0618319 0.0587785 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 3074.9658118063 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.95D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-110302.chk" B after Tr= -0.000012 0.000004 0.000000 Rot= 1.000000 -0.000018 0.000007 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42548268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1904. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1358 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2512 1012. Error on total polarization charges = 0.01250 SCF Done: E(RB3LYP) = -1795.81507860 A.U. after 10 cycles NFock= 10 Conv=0.58D-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 0.000008375 -0.000013190 0.000028782 2 9 0.000006367 0.000006911 0.000000279 3 9 0.000033553 0.000002894 0.000005679 4 8 0.000011392 -0.000052014 0.000003913 5 7 0.000035247 -0.000018341 -0.000027198 6 7 -0.000000473 -0.000000416 -0.000021085 7 7 -0.000046922 -0.000040570 -0.000000112 8 7 -0.000046720 0.000019766 0.000002582 9 7 0.000010201 -0.000016313 -0.000047682 10 6 0.000016060 0.000026840 -0.000034352 11 6 -0.000003745 -0.000018059 0.000007046 12 6 0.000011177 0.000002748 0.000026892 13 6 0.000002867 -0.000003972 0.000030033 14 6 0.000000631 0.000014185 0.000002107 15 6 0.000006771 0.000015821 -0.000018178 16 6 -0.000002686 0.000001224 -0.000009761 17 6 -0.000006967 -0.000006989 -0.000007512 18 6 -0.000003340 -0.000003795 -0.000001081 19 6 0.000026373 0.000000815 0.000007827 20 6 0.000028596 0.000008545 0.000000001 21 6 -0.000000245 0.000046854 -0.000034932 22 6 -0.000005929 0.000002039 -0.000006789 23 6 -0.000062849 -0.000006932 -0.000009517 24 6 -0.000010825 0.000005390 0.000000548 25 6 0.000023744 0.000011165 0.000065223 26 6 -0.000003176 0.000000609 0.000011466 27 6 0.000001525 -0.000003124 -0.000004975 28 6 0.000028965 -0.000002000 0.000004322 29 6 -0.000009986 -0.000002735 -0.000007635 30 6 -0.000009265 -0.000014812 -0.000040054 31 6 -0.000008357 0.000035784 0.000092950 32 1 -0.000004354 0.000007118 -0.000008077 33 1 -0.000001353 -0.000010772 0.000005792 34 1 -0.000006394 0.000000052 0.000002930 35 1 0.000001169 0.000000568 -0.000006076 36 1 0.000001252 0.000003375 0.000003372 37 1 0.000000317 0.000002756 0.000003771 38 1 -0.000010368 0.000007308 -0.000000875 39 1 -0.000002503 -0.000002500 -0.000002714 40 1 -0.000002260 -0.000000927 0.000000615 41 1 -0.000002384 -0.000000204 -0.000001906 42 1 0.000004516 -0.000004577 -0.000011038 43 1 -0.000007068 -0.000002858 -0.000000409 44 1 -0.000000843 -0.000005120 0.000005382 45 1 0.000004235 0.000007176 -0.000010405 46 1 -0.000001236 0.000001536 0.000001842 47 1 -0.000002122 0.000000159 -0.000003512 48 1 -0.000000964 -0.000001416 0.000002524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092950 RMS 0.000018819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070092 RMS 0.000012672 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.71D-07 DEPred=-2.13D-07 R= 8.01D-01 Trust test= 8.01D-01 RLast= 7.38D-03 DXMaxT set to 2.79D-01 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00231 0.00278 0.00396 0.00653 0.00735 Eigenvalues --- 0.00884 0.01083 0.01181 0.01471 0.01475 Eigenvalues --- 0.01612 0.01661 0.01705 0.01752 0.01927 Eigenvalues --- 0.02041 0.02050 0.02106 0.02115 0.02119 Eigenvalues --- 0.02142 0.02153 0.02156 0.02160 0.02175 Eigenvalues --- 0.02186 0.02195 0.02227 0.02239 0.02280 Eigenvalues --- 0.02284 0.02295 0.02347 0.02458 0.02464 Eigenvalues --- 0.02568 0.02861 0.03608 0.03864 0.04748 Eigenvalues --- 0.04918 0.05219 0.05505 0.05612 0.05641 Eigenvalues --- 0.05868 0.06618 0.07897 0.09426 0.12882 Eigenvalues --- 0.14740 0.15957 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16013 0.16018 0.16030 0.16141 0.17056 Eigenvalues --- 0.17688 0.19119 0.19326 0.21849 0.22145 Eigenvalues --- 0.22509 0.22729 0.23051 0.23649 0.24023 Eigenvalues --- 0.24120 0.24460 0.24689 0.24931 0.24957 Eigenvalues --- 0.25000 0.25012 0.25028 0.25056 0.25657 Eigenvalues --- 0.26054 0.26907 0.27858 0.28552 0.28728 Eigenvalues --- 0.30905 0.31180 0.32043 0.33057 0.34568 Eigenvalues --- 0.34677 0.34757 0.34788 0.34998 0.35207 Eigenvalues --- 0.35240 0.35605 0.35630 0.35635 0.35731 Eigenvalues --- 0.35765 0.35795 0.35819 0.36091 0.36232 Eigenvalues --- 0.36389 0.38313 0.41051 0.41420 0.41990 Eigenvalues --- 0.42659 0.43154 0.43381 0.45002 0.45261 Eigenvalues --- 0.46147 0.46403 0.46576 0.46969 0.47405 Eigenvalues --- 0.47637 0.47950 0.48121 0.48621 0.50635 Eigenvalues --- 0.51613 0.52654 0.52875 0.54322 0.60206 Eigenvalues --- 0.62248 0.65626 1.30486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.65586369D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80775 0.79782 -0.35313 -0.16171 -0.06421 RFO-DIIS coefs: 0.01043 -0.01533 -0.02163 Iteration 1 RMS(Cart)= 0.00088952 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33483 0.00002 -0.00021 0.00017 -0.00004 3.33479 R2 3.25672 -0.00001 0.00000 0.00003 0.00003 3.25675 R3 2.58202 0.00000 -0.00005 0.00004 -0.00001 2.58201 R4 2.55867 -0.00003 0.00021 -0.00022 -0.00002 2.55865 R5 2.67676 -0.00002 0.00015 -0.00015 0.00001 2.67677 R6 1.84124 0.00001 0.00003 -0.00001 0.00002 1.84126 R7 2.57117 -0.00004 0.00013 -0.00015 -0.00001 2.57115 R8 2.75653 0.00002 0.00015 -0.00012 0.00003 2.75656 R9 2.54546 0.00003 -0.00016 0.00017 0.00001 2.54547 R10 2.44859 -0.00000 0.00005 -0.00006 -0.00000 2.44858 R11 2.61229 -0.00000 -0.00005 0.00002 -0.00003 2.61226 R12 2.50263 0.00002 -0.00001 0.00003 0.00002 2.50265 R13 2.50241 -0.00001 0.00015 -0.00017 -0.00002 2.50239 R14 2.56514 -0.00002 -0.00003 -0.00000 -0.00004 2.56511 R15 2.18534 0.00002 -0.00002 0.00001 -0.00001 2.18533 R16 2.97280 -0.00002 -0.00004 0.00004 -0.00001 2.97279 R17 2.93631 0.00002 -0.00000 0.00002 0.00001 2.93632 R18 2.91747 -0.00002 -0.00015 0.00016 0.00001 2.91747 R19 2.90840 -0.00002 -0.00002 0.00002 -0.00000 2.90840 R20 2.85689 -0.00001 0.00006 -0.00005 0.00001 2.85690 R21 2.06312 -0.00001 0.00004 -0.00004 0.00001 2.06313 R22 2.06057 -0.00000 0.00000 0.00000 0.00000 2.06057 R23 2.05573 0.00000 0.00004 -0.00004 0.00000 2.05573 R24 2.63654 -0.00002 0.00002 0.00001 0.00002 2.63656 R25 2.64395 0.00001 -0.00009 0.00007 -0.00003 2.64393 R26 2.05783 0.00000 -0.00002 0.00002 -0.00001 2.05782 R27 2.06260 -0.00000 0.00003 -0.00003 -0.00000 2.06260 R28 2.06365 -0.00000 0.00001 -0.00002 -0.00000 2.06365 R29 2.61720 -0.00001 0.00003 -0.00005 -0.00002 2.61718 R30 2.63190 -0.00001 0.00008 -0.00007 0.00001 2.63192 R31 2.04351 -0.00000 0.00001 -0.00001 0.00000 2.04352 R32 2.59396 0.00000 0.00003 -0.00002 0.00001 2.59397 R33 2.78581 -0.00000 -0.00001 0.00003 0.00002 2.78583 R34 2.61747 0.00001 -0.00004 0.00007 0.00002 2.61749 R35 2.04413 0.00000 -0.00002 0.00002 0.00000 2.04413 R36 2.61565 0.00001 -0.00007 0.00005 -0.00002 2.61563 R37 2.04514 0.00000 -0.00003 0.00003 0.00000 2.04515 R38 2.03912 -0.00001 0.00003 -0.00003 -0.00000 2.03912 R39 2.03735 -0.00000 -0.00000 0.00000 -0.00000 2.03735 R40 2.65472 0.00001 -0.00001 0.00001 -0.00000 2.65472 R41 2.65330 -0.00000 -0.00008 0.00009 0.00001 2.65332 R42 2.03936 -0.00001 0.00004 -0.00004 -0.00000 2.03935 R43 2.61878 0.00001 0.00000 -0.00002 -0.00002 2.61877 R44 2.04642 -0.00001 0.00002 -0.00002 0.00000 2.04643 R45 2.62180 -0.00000 0.00005 -0.00006 -0.00001 2.62180 R46 2.04408 -0.00000 0.00002 -0.00003 -0.00001 2.04407 R47 2.65298 -0.00000 -0.00003 0.00004 0.00001 2.65298 R48 2.04628 -0.00000 0.00000 0.00001 0.00001 2.04628 R49 2.65002 0.00001 -0.00004 0.00003 -0.00001 2.65001 R50 2.04648 -0.00000 -0.00000 0.00001 0.00001 2.04649 R51 2.70051 -0.00001 0.00005 -0.00005 -0.00000 2.70051 A1 1.55729 -0.00001 0.00007 -0.00008 -0.00000 1.55729 A2 1.89174 -0.00001 0.00000 -0.00010 -0.00010 1.89164 A3 2.10404 0.00004 0.00019 -0.00010 0.00009 2.10414 A4 1.90475 -0.00003 -0.00010 0.00008 -0.00002 1.90473 A5 2.27439 -0.00001 -0.00009 0.00002 -0.00007 2.27431 A6 1.96742 -0.00001 0.00002 -0.00001 0.00001 1.96743 A7 1.79668 0.00000 0.00028 -0.00028 -0.00001 1.79667 A8 1.79774 -0.00005 0.00026 -0.00028 -0.00002 1.79772 A9 1.87076 -0.00002 0.00009 -0.00014 -0.00005 1.87071 A10 1.90274 0.00003 0.00009 -0.00008 0.00000 1.90275 A11 1.92626 0.00000 -0.00007 0.00013 0.00006 1.92632 A12 1.92225 -0.00000 0.00017 -0.00013 0.00004 1.92228 A13 1.90620 0.00001 -0.00009 0.00003 -0.00006 1.90614 A14 1.93460 -0.00002 -0.00018 0.00019 0.00002 1.93462 A15 1.94731 -0.00001 -0.00002 -0.00001 -0.00003 1.94728 A16 1.98069 0.00000 0.00015 -0.00016 -0.00000 1.98069 A17 1.85434 -0.00000 0.00007 -0.00007 -0.00000 1.85434 A18 1.92086 -0.00000 0.00006 -0.00007 -0.00000 1.92085 A19 1.89163 0.00000 -0.00016 0.00019 0.00003 1.89165 A20 1.86388 0.00001 -0.00013 0.00014 0.00001 1.86389 A21 1.96140 0.00004 0.00013 -0.00010 0.00002 1.96142 A22 1.88739 0.00000 0.00005 0.00003 0.00008 1.88747 A23 1.87271 -0.00002 -0.00012 0.00003 -0.00009 1.87262 A24 1.89373 -0.00001 0.00005 -0.00006 -0.00001 1.89372 A25 1.94423 -0.00001 -0.00011 0.00009 -0.00002 1.94421 A26 1.90295 0.00000 0.00000 0.00002 0.00002 1.90297 A27 2.15292 -0.00001 -0.00019 0.00014 -0.00005 2.15286 A28 2.10785 0.00000 0.00011 -0.00008 0.00003 2.10788 A29 2.02236 0.00001 0.00008 -0.00006 0.00002 2.02238 A30 1.92968 0.00001 -0.00005 0.00003 -0.00003 1.92965 A31 1.93305 -0.00001 -0.00001 -0.00001 -0.00001 1.93304 A32 1.91510 -0.00001 0.00006 -0.00007 -0.00001 1.91510 A33 1.90041 -0.00000 -0.00001 0.00002 0.00001 1.90042 A34 1.89580 0.00000 -0.00000 0.00003 0.00003 1.89583 A35 1.88891 0.00000 0.00001 -0.00001 0.00001 1.88892 A36 1.97682 0.00001 -0.00002 0.00003 0.00001 1.97683 A37 2.10236 -0.00000 0.00001 0.00006 0.00007 2.10243 A38 2.20343 -0.00001 0.00001 -0.00008 -0.00008 2.20336 A39 2.08469 -0.00001 -0.00006 0.00005 -0.00000 2.08468 A40 2.03254 0.00001 0.00010 -0.00008 0.00003 2.03256 A41 2.16596 0.00000 -0.00005 0.00003 -0.00002 2.16594 A42 2.13564 -0.00000 -0.00004 0.00003 -0.00001 2.13563 A43 2.06113 0.00000 0.00006 -0.00007 -0.00001 2.06111 A44 2.08638 -0.00000 -0.00002 0.00004 0.00002 2.08640 A45 1.99612 0.00000 -0.00000 -0.00000 -0.00000 1.99612 A46 2.07994 -0.00001 -0.00005 0.00004 -0.00001 2.07994 A47 2.20712 0.00000 0.00005 -0.00004 0.00001 2.20712 A48 2.04373 0.00000 -0.00006 0.00006 0.00000 2.04373 A49 2.11364 -0.00000 0.00002 0.00001 0.00002 2.11366 A50 2.12582 -0.00000 0.00004 -0.00007 -0.00002 2.12580 A51 2.06559 0.00000 -0.00006 0.00005 -0.00000 2.06558 A52 2.11976 0.00000 -0.00002 0.00004 0.00001 2.11978 A53 2.09783 -0.00000 0.00008 -0.00009 -0.00001 2.09782 A54 1.92723 0.00005 -0.00009 0.00011 0.00003 1.92726 A55 2.14732 -0.00003 0.00008 -0.00008 -0.00000 2.14732 A56 2.20862 -0.00002 0.00001 -0.00003 -0.00002 2.20859 A57 1.92707 0.00001 -0.00007 0.00006 -0.00001 1.92706 A58 2.10307 -0.00001 0.00004 -0.00002 0.00001 2.10308 A59 2.25304 0.00000 0.00003 -0.00003 0.00000 2.25304 A60 2.06649 0.00001 -0.00008 0.00007 -0.00001 2.06647 A61 2.08360 0.00000 -0.00003 0.00004 0.00001 2.08361 A62 2.13310 -0.00001 0.00012 -0.00011 0.00001 2.13311 A63 2.12335 0.00001 0.00006 -0.00007 -0.00000 2.12334 A64 2.09163 -0.00001 -0.00003 0.00002 -0.00001 2.09162 A65 2.06821 -0.00000 -0.00004 0.00005 0.00001 2.06822 A66 1.99835 0.00003 -0.00035 0.00037 0.00002 1.99837 A67 2.12642 -0.00002 0.00020 -0.00022 -0.00002 2.12640 A68 2.15841 -0.00002 0.00015 -0.00015 -0.00000 2.15841 A69 2.11224 0.00000 0.00001 -0.00001 0.00000 2.11224 A70 2.10036 0.00000 -0.00002 0.00002 0.00000 2.10037 A71 2.07055 -0.00001 0.00000 -0.00001 -0.00000 2.07055 A72 2.11064 -0.00000 0.00001 -0.00003 -0.00002 2.11062 A73 2.07659 -0.00000 -0.00000 -0.00002 -0.00002 2.07657 A74 2.09596 0.00000 -0.00001 0.00004 0.00003 2.09599 A75 2.09360 -0.00001 0.00005 -0.00005 0.00000 2.09360 A76 2.09854 0.00001 -0.00000 0.00002 0.00001 2.09856 A77 2.09104 0.00000 -0.00004 0.00003 -0.00001 2.09103 A78 2.09484 -0.00000 0.00004 -0.00003 0.00001 2.09486 A79 2.09774 -0.00000 -0.00002 0.00001 -0.00001 2.09773 A80 2.09060 0.00000 -0.00003 0.00002 -0.00001 2.09059 A81 2.08683 0.00001 -0.00008 0.00007 -0.00001 2.08683 A82 2.09681 -0.00002 0.00004 -0.00006 -0.00002 2.09679 A83 2.09954 0.00001 0.00004 -0.00001 0.00003 2.09957 A84 3.13966 0.00007 0.00031 0.00111 0.00142 3.14109 A85 3.14017 0.00006 0.00050 0.00057 0.00107 3.14124 D1 0.00874 0.00000 0.00010 -0.00002 0.00008 0.00882 D2 3.11629 0.00000 -0.00011 0.00018 0.00007 3.11636 D3 -0.00623 -0.00000 0.00005 -0.00011 -0.00006 -0.00630 D4 3.13209 -0.00000 0.00005 -0.00001 0.00004 3.13213 D5 -2.75625 -0.00001 -0.00145 0.00041 -0.00103 -2.75729 D6 -0.67592 -0.00000 -0.00115 0.00013 -0.00102 -0.67694 D7 1.45282 -0.00000 -0.00135 0.00039 -0.00096 1.45186 D8 3.13788 0.00002 0.00061 0.00001 0.00063 3.13851 D9 -0.00241 0.00002 0.00038 -0.00022 0.00015 -0.00225 D10 -1.01480 -0.00000 0.00059 -0.00001 0.00058 -1.01422 D11 1.07504 0.00001 0.00077 -0.00013 0.00064 1.07567 D12 3.12542 -0.00000 0.00074 -0.00008 0.00065 3.12608 D13 2.12518 -0.00000 0.00088 0.00028 0.00116 2.12635 D14 -2.06817 0.00001 0.00105 0.00016 0.00122 -2.06695 D15 -0.01778 0.00000 0.00102 0.00021 0.00124 -0.01654 D16 -0.00144 -0.00001 -0.00029 0.00028 -0.00000 -0.00145 D17 -3.13768 -0.00001 -0.00018 0.00004 -0.00014 -3.13782 D18 -3.14157 -0.00001 -0.00055 0.00001 -0.00054 3.14108 D19 0.00538 -0.00001 -0.00045 -0.00023 -0.00067 0.00471 D20 -0.00869 -0.00000 -0.00022 0.00015 -0.00007 -0.00876 D21 -3.11389 -0.00000 0.00000 -0.00007 -0.00007 -3.11396 D22 0.00380 0.00000 0.00026 -0.00024 0.00002 0.00382 D23 -3.13451 0.00000 -0.00000 0.00000 -0.00000 -3.13451 D24 0.00557 -0.00003 -0.00036 0.00010 -0.00026 0.00531 D25 -3.14034 -0.00000 -0.00007 0.00011 0.00004 -3.14030 D26 0.00452 -0.00001 0.00006 -0.00021 -0.00014 0.00438 D27 3.14053 -0.00001 -0.00005 0.00004 -0.00000 3.14052 D28 -0.00644 0.00002 0.00020 0.00006 0.00026 -0.00619 D29 3.13956 -0.00000 -0.00010 0.00006 -0.00005 3.13951 D30 -0.89998 0.00001 -0.00020 0.00001 -0.00019 -0.90017 D31 1.28207 0.00001 -0.00001 -0.00021 -0.00022 1.28184 D32 -2.95828 0.00001 -0.00004 -0.00017 -0.00021 -2.95849 D33 -2.96771 -0.00001 -0.00045 0.00027 -0.00019 -2.96790 D34 -0.78567 -0.00002 -0.00026 0.00004 -0.00022 -0.78588 D35 1.25717 -0.00001 -0.00029 0.00009 -0.00020 1.25697 D36 1.18705 0.00000 -0.00029 0.00010 -0.00019 1.18686 D37 -2.91409 -0.00000 -0.00009 -0.00013 -0.00022 -2.91431 D38 -0.87125 0.00000 -0.00012 -0.00009 -0.00021 -0.87146 D39 1.14811 0.00002 0.00014 0.00018 0.00032 1.14843 D40 -0.93804 0.00000 -0.00003 0.00025 0.00021 -0.93782 D41 -3.03293 0.00001 -0.00000 0.00021 0.00021 -3.03272 D42 -3.08709 0.00001 0.00040 -0.00012 0.00028 -3.08681 D43 1.10996 -0.00001 0.00022 -0.00005 0.00017 1.11013 D44 -0.98493 0.00000 0.00026 -0.00009 0.00017 -0.98477 D45 -0.97558 0.00001 0.00029 -0.00005 0.00024 -0.97534 D46 -3.06173 -0.00001 0.00011 0.00002 0.00013 -3.06160 D47 1.12657 -0.00000 0.00014 -0.00002 0.00013 1.12669 D48 -3.09427 -0.00001 0.00026 -0.00004 0.00022 -3.09405 D49 0.05994 -0.00001 0.00019 0.00008 0.00026 0.06020 D50 1.13652 0.00001 0.00025 0.00005 0.00029 1.13681 D51 -1.99245 0.00001 0.00017 0.00016 0.00033 -1.99212 D52 -0.98444 0.00002 0.00020 0.00007 0.00027 -0.98417 D53 2.16977 0.00002 0.00013 0.00018 0.00031 2.17009 D54 1.12788 -0.00000 0.00027 -0.00014 0.00013 1.12801 D55 -0.98026 -0.00000 0.00032 -0.00018 0.00014 -0.98012 D56 -3.06457 0.00000 0.00027 -0.00013 0.00014 -3.06443 D57 -1.08710 0.00000 0.00003 0.00013 0.00016 -1.08694 D58 3.08794 0.00000 0.00009 0.00008 0.00017 3.08811 D59 1.00363 0.00000 0.00003 0.00014 0.00017 1.00380 D60 -3.11954 -0.00000 0.00024 -0.00011 0.00013 -3.11941 D61 1.05550 -0.00000 0.00030 -0.00016 0.00014 1.05564 D62 -1.02881 -0.00000 0.00025 -0.00010 0.00014 -1.02867 D63 1.92250 0.00001 -0.00030 0.00000 -0.00030 1.92220 D64 -1.25788 0.00000 -0.00054 0.00023 -0.00031 -1.25819 D65 -2.16450 -0.00000 -0.00016 -0.00019 -0.00035 -2.16485 D66 0.93830 -0.00001 -0.00039 0.00004 -0.00035 0.93795 D67 -0.11476 0.00000 -0.00039 0.00008 -0.00031 -0.11507 D68 2.98804 0.00000 -0.00063 0.00031 -0.00032 2.98773 D69 0.00981 0.00000 -0.00004 0.00003 -0.00001 0.00980 D70 -3.13315 0.00000 -0.00011 0.00012 0.00001 -3.13314 D71 3.13935 0.00000 0.00003 -0.00008 -0.00005 3.13931 D72 -0.00361 0.00000 -0.00004 0.00002 -0.00002 -0.00363 D73 3.13311 -0.00000 0.00004 -0.00005 -0.00001 3.13310 D74 0.00106 0.00000 0.00009 -0.00010 -0.00002 0.00105 D75 0.00323 0.00000 -0.00003 0.00005 0.00003 0.00326 D76 -3.12881 0.00000 0.00002 -0.00000 0.00002 -3.12879 D77 -3.14114 -0.00000 0.00000 0.00002 0.00002 -3.14112 D78 0.00119 -0.00000 -0.00003 0.00005 0.00002 0.00121 D79 0.00178 -0.00000 0.00007 -0.00007 0.00000 0.00178 D80 -3.13907 0.00000 0.00004 -0.00004 -0.00000 -3.13907 D81 -0.00113 -0.00000 0.00006 -0.00006 -0.00000 -0.00114 D82 -3.14086 0.00000 -0.00001 0.00000 -0.00001 -3.14086 D83 3.13078 -0.00000 0.00001 -0.00001 0.00000 3.13078 D84 -0.00894 -0.00000 -0.00005 0.00006 0.00000 -0.00894 D85 0.00292 0.00000 -0.00018 0.00022 0.00004 0.00296 D86 -3.13504 -0.00000 -0.00019 0.00011 -0.00008 -3.13512 D87 3.14095 0.00000 0.00010 -0.00004 0.00006 3.14102 D88 0.00299 -0.00000 0.00010 -0.00015 -0.00005 0.00294 D89 -3.02547 -0.00001 -0.00025 -0.00044 -0.00069 -3.02616 D90 0.11726 -0.00001 -0.00024 -0.00045 -0.00069 0.11657 D91 0.11984 -0.00000 -0.00055 -0.00016 -0.00071 0.11913 D92 -3.02061 -0.00001 -0.00054 -0.00017 -0.00071 -3.02133 D93 -3.14150 -0.00000 0.00009 -0.00009 -0.00001 -3.14151 D94 0.00060 0.00000 -0.00003 0.00005 0.00002 0.00062 D95 -0.00066 -0.00000 0.00012 -0.00012 -0.00000 -0.00067 D96 3.14144 -0.00000 -0.00000 0.00003 0.00002 3.14146 D97 3.14121 0.00000 -0.00015 0.00016 0.00001 3.14122 D98 -0.00089 0.00000 -0.00003 0.00001 -0.00002 -0.00091 D99 -0.00223 0.00000 -0.00008 0.00009 0.00001 -0.00222 D100 3.13885 -0.00000 0.00004 -0.00006 -0.00002 3.13883 D101 -3.13560 -0.00000 -0.00003 -0.00001 -0.00005 -3.13565 D102 0.01418 -0.00000 -0.00004 -0.00005 -0.00009 0.01409 D103 0.00486 0.00000 -0.00004 -0.00000 -0.00005 0.00482 D104 -3.12854 -0.00000 -0.00005 -0.00004 -0.00009 -3.12862 D105 3.13645 0.00000 0.00003 0.00001 0.00004 3.13649 D106 -0.00414 0.00000 0.00002 0.00001 0.00004 -0.00410 D107 -0.00404 -0.00000 0.00004 -0.00000 0.00004 -0.00400 D108 3.13855 0.00000 0.00003 0.00000 0.00004 3.13859 D109 -0.00251 0.00000 0.00002 0.00002 0.00004 -0.00247 D110 -3.13987 -0.00000 0.00000 -0.00001 -0.00001 -3.13988 D111 3.13103 0.00000 0.00002 0.00006 0.00008 3.13111 D112 -0.00633 0.00000 0.00001 0.00002 0.00003 -0.00630 D113 0.00087 -0.00000 -0.00002 -0.00001 -0.00003 0.00084 D114 -3.13987 0.00000 -0.00002 0.00002 0.00000 -3.13987 D115 3.14146 -0.00000 -0.00001 -0.00002 -0.00003 3.14143 D116 0.00071 0.00000 -0.00001 0.00001 0.00000 0.00072 D117 -0.00075 -0.00000 0.00001 -0.00004 -0.00003 -0.00078 D118 -3.14139 -0.00000 -0.00001 -0.00005 -0.00006 -3.14145 D119 3.13662 -0.00000 0.00003 0.00000 0.00003 3.13665 D120 -0.00401 -0.00000 0.00000 -0.00001 -0.00000 -0.00402 D121 0.00157 0.00000 -0.00001 0.00003 0.00002 0.00159 D122 -3.14099 0.00000 0.00001 0.00004 0.00005 -3.14094 D123 -3.14087 0.00000 -0.00001 0.00000 -0.00001 -3.14088 D124 -0.00024 0.00000 0.00001 0.00001 0.00002 -0.00022 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004454 0.001800 NO RMS Displacement 0.000889 0.001200 YES Predicted change in Energy=-1.915273D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.737960 -1.717138 2.556768 2 9 0 -3.573410 -1.103595 1.767126 3 9 0 -7.065820 -1.198963 -1.364349 4 8 0 -0.922095 0.281212 -1.322647 5 7 0 -2.123506 2.079944 0.692886 6 7 0 1.557174 -1.019255 0.224131 7 7 0 -1.814137 2.802899 -0.417451 8 7 0 -3.439871 3.833738 0.757977 9 7 0 8.697032 0.943914 -1.607102 10 6 0 -1.584504 -0.207684 -0.169985 11 6 0 -0.889441 -1.562226 0.226063 12 6 0 -1.432442 0.827530 0.978754 13 6 0 -3.074114 -0.471979 -0.477742 14 6 0 -0.802889 -2.525106 -0.971466 15 6 0 0.478021 -1.379468 0.844295 16 6 0 -3.990135 -0.905996 0.480977 17 6 0 -3.580039 -0.296775 -1.770352 18 6 0 2.660719 -0.973282 1.055376 19 6 0 -5.326923 -1.156986 0.220039 20 6 0 -4.915223 -0.535056 -2.086986 21 6 0 -3.095600 2.714434 1.376169 22 6 0 2.402870 -1.318464 2.358674 23 6 0 -5.763547 -0.961480 -1.079843 24 6 0 3.964430 -0.570633 0.497285 25 6 0 -2.632817 3.840487 -0.333419 26 6 0 5.143974 -0.636660 1.257435 27 6 0 4.044834 -0.106142 -0.825291 28 6 0 6.361553 -0.248145 0.721735 29 6 0 5.258992 0.284326 -1.371385 30 6 0 6.428857 0.217371 -0.601026 31 6 0 7.682409 0.618848 -1.157443 32 1 0 -1.522420 -2.018475 0.989683 33 1 0 -0.372257 1.046741 1.108919 34 1 0 -1.832802 0.443577 1.914541 35 1 0 -0.159487 -2.113356 -1.747551 36 1 0 -1.792856 -2.707676 -1.393323 37 1 0 -0.388521 -3.481660 -0.646125 38 1 0 -1.076076 1.241525 -1.381433 39 1 0 -2.898094 0.027252 -2.544528 40 1 0 -5.995899 -1.490331 1.001985 41 1 0 -5.290832 -0.395356 -3.092300 42 1 0 -3.508958 2.336592 2.298519 43 1 0 3.078631 -1.358364 3.197777 44 1 0 -2.641365 4.620656 -1.079001 45 1 0 5.118231 -1.001641 2.276673 46 1 0 3.141792 -0.054789 -1.418505 47 1 0 7.263210 -0.305798 1.318599 48 1 0 5.306993 0.642250 -2.392355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425820 0.000000 3 F 8.748866 4.691712 0.000000 4 O 4.668945 4.300449 6.319653 0.000000 5 N 5.106847 3.659390 6.277732 2.956552 0.000000 6 N 2.568920 5.358249 8.769925 3.198517 4.834477 7 N 5.982468 4.809170 6.670210 2.823832 1.360596 8 N 7.176499 5.041178 6.555902 4.825829 2.193819 9 N 9.368342 12.889587 15.909694 9.646123 11.120457 10 C 3.886834 2.917329 5.696838 1.416486 2.503660 11 C 2.846862 3.128724 6.388195 2.407869 3.873790 12 C 3.698122 2.989067 6.428978 2.419786 1.458709 13 C 5.028975 2.384884 4.153106 2.431532 2.964176 14 C 3.933887 4.146850 6.413838 2.830717 5.071546 15 C 1.764697 4.164350 7.862584 3.068194 4.331096 16 C 5.227021 1.366340 3.598735 3.751718 3.527754 17 C 6.275868 3.628327 3.623459 2.756660 3.719923 18 C 2.550392 6.275981 10.025546 4.479432 5.687038 19 C 6.523564 2.339047 2.352830 4.883728 4.578557 20 C 7.410820 4.120422 2.363904 4.146755 4.728594 21 C 5.977360 3.867622 6.211905 4.234182 1.347004 22 C 1.723400 6.009328 10.175032 5.212147 5.900178 23 C 7.487693 3.594736 1.353979 5.004287 5.063864 24 C 3.995754 7.662609 11.203879 5.283552 6.642799 25 C 7.113545 5.453526 6.790463 4.071066 2.100526 26 C 4.718968 8.744747 12.500760 6.655562 7.779133 27 C 4.996904 8.108834 11.177275 5.006775 6.718054 28 C 6.095087 10.026372 13.621679 7.583617 8.798697 29 C 6.314743 9.475648 12.413750 6.181280 7.873165 30 C 6.789720 10.363322 13.590253 7.386563 8.847955 31 C 8.214473 11.756418 14.861275 8.612710 10.085360 32 H 2.766927 2.376548 6.078021 3.315994 4.152882 33 H 3.311779 3.912105 7.480911 2.607848 2.075443 34 H 3.419059 2.333493 6.390113 3.366769 2.062679 35 H 4.414699 5.002744 6.977134 2.548739 5.234202 36 H 4.794728 3.966344 5.484633 3.113948 5.232868 37 H 3.826359 4.649999 7.093157 3.860257 5.977839 38 H 5.249176 4.652923 6.467867 0.974355 2.470395 39 H 6.502847 4.508351 4.501818 2.337106 3.910803 40 H 6.914742 2.569720 2.613266 5.855405 5.276157 41 H 8.366924 5.202419 2.604263 4.761856 5.521475 42 H 5.876711 3.481583 6.210316 4.901968 2.136212 43 H 2.453233 6.808915 11.124221 6.255258 6.720020 44 H 8.050236 6.460356 7.316091 4.673973 3.140538 45 H 4.447153 8.707162 12.717983 7.147472 8.027908 46 H 4.934026 7.506143 10.271680 4.078880 6.061223 47 H 6.789980 10.875200 14.605377 8.620903 9.705345 48 H 7.136988 9.960463 12.551230 6.330574 8.173004 6 7 8 9 10 6 N 0.000000 7 N 5.136752 0.000000 8 N 6.986199 2.255497 0.000000 9 N 7.627911 10.740380 12.698389 0.000000 10 C 3.268656 3.029452 4.542751 10.445164 0.000000 11 C 2.506141 4.508158 5.991999 10.076790 1.573134 12 C 3.594144 2.448911 3.621574 10.454972 1.553832 13 C 4.716033 3.509417 4.494438 11.909664 1.543861 14 C 3.044165 5.451348 7.097854 10.133442 2.573662 15 C 1.295734 4.933374 6.521873 8.885921 2.579893 16 C 5.554407 4.392954 4.779602 12.990244 2.588137 17 C 5.557958 3.815329 4.844918 12.340682 2.559545 18 C 1.382351 6.037641 7.772585 6.870335 4.484369 19 C 6.885476 5.331674 5.362617 14.297676 3.880592 20 C 6.889676 4.852425 5.418195 13.700771 3.856910 21 C 6.075847 2.206138 1.324207 12.292307 3.634938 22 C 2.315383 6.517334 7.952674 7.775745 4.850474 23 C 7.436171 5.496103 5.636592 14.595097 4.342862 24 C 2.463891 6.753466 8.619171 5.396278 5.600683 25 C 6.440805 1.324344 1.357396 11.763413 4.184896 26 C 3.752230 7.940473 9.691042 4.829908 6.891586 27 C 2.850178 6.554113 8.605242 4.832887 5.668261 28 C 4.891245 8.800484 10.617485 3.506985 7.996038 29 C 4.236561 7.568510 9.633416 3.508666 6.965548 30 C 5.093469 8.640926 10.597961 2.585473 8.036194 31 C 6.489271 9.772515 11.734967 1.156426 9.355955 32 H 3.326922 5.030981 6.162686 10.952454 2.151197 33 H 2.962075 2.737319 4.159419 9.467806 2.163035 34 H 4.060701 3.317369 3.926003 11.114392 2.197963 35 H 2.833992 5.355054 7.239234 9.370408 2.854991 36 H 4.085294 5.596358 7.080314 11.109346 2.791044 37 H 3.256764 6.448283 8.049675 10.151672 3.517954 38 H 3.823999 1.977848 4.109034 9.780243 1.956096 39 H 5.348838 3.661098 5.068470 11.669019 2.723815 40 H 7.607620 6.159039 5.910882 15.120024 4.741214 41 H 7.634340 5.428725 6.011316 14.130102 4.723559 42 H 6.421096 3.235174 2.149299 12.891067 4.033655 43 H 3.357439 7.370560 8.683398 7.742983 5.866065 44 H 7.150837 2.103852 2.152054 11.931327 5.025548 45 H 4.110276 8.354074 9.946277 5.628206 7.179357 46 H 2.477794 5.807730 7.948333 5.647448 4.890813 47 H 5.853693 9.750697 11.489385 3.489606 8.972599 48 H 4.864950 7.699295 9.829435 3.492848 7.290682 11 12 13 14 15 11 C 0.000000 12 C 2.563655 0.000000 13 C 2.541019 2.550528 0.000000 14 C 1.539059 3.929359 3.101219 0.000000 15 C 1.511807 2.922120 3.897304 2.500041 0.000000 16 C 3.179611 3.129647 1.395209 3.858710 4.507836 17 C 3.581390 3.665218 1.399106 3.649142 4.947368 18 C 3.693000 4.472445 5.957354 4.302654 2.230183 19 C 4.455952 4.436320 2.455866 4.874251 5.842651 20 C 4.755229 4.835822 2.446084 4.702762 6.196170 21 C 4.947697 2.546456 3.686553 6.182288 5.460191 22 C 3.930237 4.606417 6.225685 4.777312 2.449921 23 C 5.081653 5.118286 2.799140 5.202383 6.544782 24 C 4.961540 5.595793 7.106442 5.357661 3.595786 25 C 5.704532 3.498658 4.337388 6.654060 6.189689 26 C 6.190516 6.743201 8.400889 6.625663 4.742738 27 C 5.250961 5.841821 7.136810 5.419702 4.138965 28 C 7.385757 7.872070 9.514235 7.705888 5.992568 29 C 6.615498 7.112911 8.414942 6.693224 5.525860 30 C 7.576841 8.041643 9.528739 7.743162 6.328610 31 C 8.952529 9.364154 10.833037 9.050929 7.739731 32 H 1.091761 2.847448 2.636805 2.149536 2.105049 33 H 2.802432 1.090408 3.481959 4.155904 2.584471 34 H 2.786420 1.087844 2.846422 4.266478 3.131904 35 H 2.175254 4.207370 3.577931 1.088951 2.768153 36 H 2.179593 4.272509 2.734640 1.091480 3.453686 37 H 2.166993 4.722194 4.037195 1.092036 2.718723 38 H 3.237267 2.422575 2.782968 3.798712 3.773418 39 H 3.773235 3.898987 2.133499 3.657723 4.986094 40 H 5.165573 5.118414 3.429790 5.650896 6.476789 41 H 5.634302 5.740741 3.428647 5.401426 7.053007 42 H 5.133978 2.886341 3.973007 6.453814 5.640910 43 H 4.961677 5.481967 7.221592 5.814643 3.507492 44 H 6.557474 4.481480 5.146233 7.379259 7.030727 45 H 6.372706 6.924000 8.659207 6.923224 4.870936 46 H 4.607364 5.239175 6.300522 4.675769 3.737742 47 H 8.320935 8.775778 10.493556 8.673619 6.885966 48 H 7.078956 7.537817 8.668922 7.027214 6.154853 16 17 18 19 20 16 C 0.000000 17 C 2.368082 0.000000 18 C 6.675951 6.884000 0.000000 19 C 1.384950 2.784461 8.033304 0.000000 20 C 2.754599 1.392750 8.213488 2.424594 0.000000 21 C 3.835242 4.382084 6.843783 4.615553 5.085633 22 C 6.675806 7.340838 1.372669 8.021816 8.598378 23 C 2.363096 2.384605 8.690659 1.385119 1.384134 24 C 7.961648 7.882651 1.474196 9.313964 9.248133 25 C 5.003464 4.480954 7.288529 5.704319 5.237342 26 C 9.171007 9.240747 2.514099 10.535018 10.601081 27 C 8.179660 7.685582 2.490907 9.488246 9.058613 28 C 10.375364 10.249298 3.785936 11.734486 11.624840 29 C 9.507600 8.867091 3.771176 10.801463 10.232210 30 C 10.535088 10.090078 4.284879 11.864290 11.465705 31 C 11.885195 11.316216 5.713914 13.202036 12.684474 32 H 2.754270 3.849134 4.312238 3.976023 4.814305 33 H 4.158911 4.514987 3.644490 5.495020 5.775330 34 H 2.920710 4.144804 4.789299 4.200241 5.145023 35 H 4.593247 3.873069 4.136391 5.611458 5.022278 36 H 3.403980 3.024668 5.370156 4.182966 3.866604 37 H 4.569029 4.646844 4.299410 5.526497 5.590133 38 H 4.070891 2.964364 4.980668 5.136853 4.288717 39 H 3.349206 1.081383 6.697820 3.865806 2.143442 40 H 2.153134 3.866111 8.672210 1.081706 3.409128 41 H 3.836779 2.164273 8.986900 3.398966 1.082245 42 H 3.748249 4.847205 7.110948 4.453107 5.427394 43 H 7.586376 8.375390 2.216488 8.919687 9.618122 44 H 5.898864 5.053732 7.997488 6.502374 5.724319 45 H 9.284181 9.619519 2.744401 10.646837 10.951230 46 H 7.429466 6.735382 2.682378 8.695907 8.098952 47 H 11.300425 11.274650 4.658083 12.666602 12.647719 48 H 9.853410 8.958124 4.636762 11.096937 10.294319 21 22 23 24 25 21 C 0.000000 22 C 6.889321 0.000000 23 C 5.163553 8.867987 0.000000 24 C 7.836333 2.542142 9.862739 0.000000 25 C 2.098774 7.695471 5.780787 7.979456 0.000000 26 C 8.895757 3.031705 11.159855 1.404817 9.113404 27 C 7.986731 3.781984 9.848895 1.404074 7.772313 28 C 9.931913 4.415464 12.278948 2.429110 9.936244 29 C 9.124345 4.963840 11.096548 2.428739 8.718044 30 C 10.042903 5.227541 12.258616 2.810808 9.762813 31 C 11.268369 6.632480 13.538729 4.239854 10.837982 32 H 5.002469 4.215692 4.836044 5.695984 6.108274 33 H 3.204562 3.854531 6.155456 4.668709 3.872400 34 H 2.653543 4.609008 5.137244 6.053522 4.151185 35 H 6.456465 4.904958 5.760047 4.942264 6.600407 36 H 6.226275 5.797543 4.349006 6.425550 6.686357 37 H 7.057586 4.636820 5.952337 5.360004 7.664756 38 H 3.721868 5.713581 5.188118 5.676284 3.205679 39 H 4.757292 7.345241 3.366558 7.530228 4.415896 40 H 5.121699 8.509375 2.160481 10.015424 6.442922 41 H 5.870013 9.474085 2.143348 9.928530 5.711290 42 H 1.079054 6.950738 5.231996 8.218754 3.155379 43 H 7.617549 1.078119 9.830547 2.949206 8.492233 44 H 3.141317 8.516751 6.395957 8.548139 1.079180 45 H 9.060195 2.735012 11.387752 2.164081 9.504606 46 H 7.374541 4.050921 8.957781 2.147808 7.049589 47 H 10.790275 5.072489 13.261931 3.409786 10.855974 48 H 9.439242 5.903440 11.262836 3.409337 8.803892 26 27 28 29 30 26 C 0.000000 27 C 2.413981 0.000000 28 C 1.385791 2.789380 0.000000 29 C 2.787856 1.387394 2.424937 0.000000 30 C 2.415403 2.416303 1.403899 1.402327 0.000000 31 C 3.721772 3.723961 2.455127 2.455734 1.429047 32 H 6.813363 6.159989 8.084733 7.540894 8.411431 33 H 5.769289 4.957923 6.868103 6.200334 7.061651 34 H 7.090423 6.508108 8.309556 7.817685 8.639112 35 H 6.271943 4.749293 7.218057 5.937195 7.081884 36 H 7.709425 6.416328 8.775941 7.660360 8.762431 37 H 6.505848 5.575021 7.608558 6.826643 7.756385 38 H 7.012861 5.324399 7.871516 6.406982 7.614588 39 H 8.920233 7.153868 9.822698 8.245023 9.529185 40 H 11.175454 10.299089 12.422890 11.638508 12.643594 41 H 11.307678 9.611328 12.261591 10.710849 11.997207 42 H 9.208545 8.531407 10.324442 9.724038 10.566864 43 H 2.924282 4.322810 4.259219 5.322560 5.304514 44 H 9.680382 8.192207 10.392324 9.016922 10.093875 45 H 1.082922 3.402394 2.128718 3.870640 3.388936 46 H 3.392338 1.081677 3.871030 2.144704 3.398108 47 H 2.145780 3.872217 1.082846 3.406046 2.157501 48 H 3.870808 2.146817 3.406238 1.082956 2.155913 31 32 33 34 35 31 C 0.000000 32 H 9.812976 0.000000 33 H 8.378373 3.276072 0.000000 34 H 10.000352 2.648283 1.773704 0.000000 35 H 8.325172 3.059255 4.265080 4.769571 0.000000 36 H 10.045001 2.495365 4.730218 4.568803 1.773863 37 H 9.067277 2.470325 4.856631 4.904125 1.771398 38 H 8.783448 4.055738 2.595217 3.474593 3.497057 39 H 10.687424 4.309075 4.557070 4.603420 3.566139 40 H 14.007422 4.504564 6.170375 4.680186 6.481653 41 H 13.155883 5.787748 6.627387 6.142494 5.575893 42 H 11.838116 4.962458 3.594128 2.557429 6.884161 43 H 6.638681 5.145979 4.696433 5.386637 5.959169 44 H 11.072530 7.043405 4.765366 5.202216 7.207884 45 H 4.581937 6.840216 5.975364 7.108914 6.729383 46 H 4.597732 5.604490 4.466518 6.008673 3.904409 47 H 2.676095 8.957050 7.757169 9.146263 8.231948 48 H 2.677341 8.072083 6.684041 8.340593 6.155610 36 37 38 39 40 36 H 0.000000 37 H 1.769043 0.000000 38 H 4.013740 4.829274 0.000000 39 H 3.166490 4.713211 2.479314 0.000000 40 H 4.988487 6.174492 6.111332 4.947444 0.000000 41 H 4.524288 6.288219 4.834316 2.490751 4.296424 42 H 6.482233 7.229115 4.545341 5.400121 4.744599 43 H 6.828633 5.595097 6.707472 8.403288 9.337345 44 H 7.383984 8.420820 3.736324 4.828358 7.275133 45 H 8.008905 6.709513 7.535448 9.410849 11.197658 46 H 5.602606 4.980273 4.412734 6.144501 9.561221 47 H 9.753761 8.514412 8.901015 10.875972 13.315680 48 H 7.913781 7.245332 6.490352 8.229510 11.992698 41 42 43 44 45 41 H 0.000000 42 H 6.300757 0.000000 43 H 10.513818 7.606424 0.000000 44 H 6.019420 4.168609 9.314390 0.000000 45 H 11.727832 9.250549 2.266198 10.152936 0.000000 46 H 8.603878 7.985452 4.797224 7.444458 4.296182 47 H 13.306690 11.134723 4.706369 11.318968 2.450109 48 H 10.671478 10.128972 6.341737 8.984932 4.953568 46 47 48 46 H 0.000000 47 H 4.953870 0.000000 48 H 2.474337 4.300786 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): 0.2705046 0.0618274 0.0587812 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 3074.9473441686 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.95D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-110302.chk" B after Tr= -0.000026 -0.000008 -0.000056 Rot= 1.000000 -0.000006 -0.000004 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= 42548268. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2244. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3246 582. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2244. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1294 579. Error on total polarization charges = 0.01250 SCF Done: E(RB3LYP) = -1795.81507874 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000014664 -0.000007642 0.000034813 2 9 0.000003782 0.000004002 0.000002359 3 9 0.000027536 0.000002800 0.000003618 4 8 -0.000006908 -0.000031039 0.000002918 5 7 0.000028564 -0.000015364 -0.000027924 6 7 -0.000000997 0.000003451 -0.000024039 7 7 -0.000022556 -0.000018872 0.000018476 8 7 -0.000032984 0.000031068 0.000017670 9 7 0.000038127 0.000009724 0.000011645 10 6 0.000013458 0.000021169 -0.000033632 11 6 -0.000001186 -0.000017777 0.000014148 12 6 0.000000514 -0.000005455 0.000019621 13 6 0.000004427 -0.000003129 0.000046664 14 6 -0.000000823 0.000014255 0.000007842 15 6 0.000001575 0.000014378 -0.000030745 16 6 0.000003088 0.000005179 -0.000021223 17 6 -0.000008675 -0.000004421 -0.000010253 18 6 0.000005052 -0.000000651 0.000004580 19 6 0.000018364 0.000001115 0.000001182 20 6 0.000033196 0.000010795 -0.000003754 21 6 -0.000006776 0.000027253 -0.000024995 22 6 -0.000010142 -0.000003006 -0.000010097 23 6 -0.000057679 -0.000011063 0.000002366 24 6 -0.000016444 0.000005279 0.000002747 25 6 0.000008713 -0.000010386 0.000020796 26 6 -0.000007558 -0.000007130 0.000017219 27 6 0.000006787 -0.000010621 0.000007219 28 6 0.000025460 0.000005831 -0.000000805 29 6 -0.000005316 0.000010265 -0.000024983 30 6 0.000017839 -0.000002535 0.000035505 31 6 -0.000060905 -0.000010278 -0.000035046 32 1 -0.000005055 0.000007292 -0.000009338 33 1 -0.000002164 -0.000006881 0.000003525 34 1 -0.000000307 -0.000000564 0.000003193 35 1 0.000002113 -0.000001411 -0.000008641 36 1 0.000002767 0.000001660 0.000002975 37 1 0.000002306 0.000002069 0.000002462 38 1 -0.000000825 -0.000001951 0.000002195 39 1 -0.000005629 -0.000002610 -0.000004764 40 1 -0.000001041 -0.000000798 0.000001497 41 1 -0.000000832 0.000000126 -0.000001984 42 1 0.000007195 -0.000004920 -0.000008881 43 1 -0.000008891 -0.000003841 0.000000354 44 1 0.000000081 -0.000003445 0.000004958 45 1 0.000003859 0.000006775 -0.000012522 46 1 -0.000000394 0.000002326 -0.000001511 47 1 -0.000004949 0.000000405 -0.000002884 48 1 -0.000000432 -0.000001423 0.000005470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060905 RMS 0.000015662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056893 RMS 0.000009636 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.34D-07 DEPred=-1.92D-07 R= 7.02D-01 Trust test= 7.02D-01 RLast= 4.16D-03 DXMaxT set to 2.79D-01 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00187 0.00255 0.00395 0.00650 0.00738 Eigenvalues --- 0.00889 0.01080 0.01183 0.01462 0.01477 Eigenvalues --- 0.01612 0.01656 0.01746 0.01774 0.01928 Eigenvalues --- 0.02042 0.02052 0.02112 0.02118 0.02132 Eigenvalues --- 0.02142 0.02155 0.02156 0.02163 0.02186 Eigenvalues --- 0.02195 0.02227 0.02239 0.02280 0.02284 Eigenvalues --- 0.02291 0.02346 0.02432 0.02463 0.02534 Eigenvalues --- 0.02855 0.02938 0.03700 0.04757 0.04925 Eigenvalues --- 0.05118 0.05488 0.05510 0.05639 0.05855 Eigenvalues --- 0.06559 0.07273 0.07986 0.09432 0.12865 Eigenvalues --- 0.14814 0.15965 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16009 Eigenvalues --- 0.16015 0.16052 0.16102 0.16144 0.17110 Eigenvalues --- 0.17747 0.19210 0.19464 0.21783 0.22138 Eigenvalues --- 0.22498 0.22730 0.23153 0.23653 0.24101 Eigenvalues --- 0.24175 0.24591 0.24808 0.24947 0.24963 Eigenvalues --- 0.25001 0.25020 0.25152 0.25508 0.25711 Eigenvalues --- 0.26175 0.27005 0.27873 0.28533 0.28657 Eigenvalues --- 0.30816 0.31127 0.32103 0.32755 0.34569 Eigenvalues --- 0.34676 0.34762 0.34787 0.35011 0.35211 Eigenvalues --- 0.35288 0.35621 0.35634 0.35682 0.35754 Eigenvalues --- 0.35781 0.35801 0.35833 0.36100 0.36233 Eigenvalues --- 0.36427 0.38066 0.41127 0.41444 0.41791 Eigenvalues --- 0.42557 0.42810 0.43421 0.45079 0.45482 Eigenvalues --- 0.45967 0.46462 0.46968 0.47041 0.47425 Eigenvalues --- 0.47734 0.48090 0.48227 0.48758 0.50535 Eigenvalues --- 0.51773 0.52472 0.52993 0.54180 0.59231 Eigenvalues --- 0.61273 0.65615 1.30960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.00334054D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.74826 0.24763 0.36444 -0.19028 -0.10371 RFO-DIIS coefs: -0.05047 0.00377 -0.01240 -0.00726 Iteration 1 RMS(Cart)= 0.00057090 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33479 0.00003 -0.00012 0.00016 0.00003 3.33483 R2 3.25675 -0.00002 0.00002 -0.00002 0.00000 3.25676 R3 2.58201 0.00000 -0.00003 0.00003 0.00000 2.58201 R4 2.55865 -0.00003 0.00010 -0.00016 -0.00005 2.55860 R5 2.67677 -0.00002 0.00007 -0.00010 -0.00003 2.67674 R6 1.84126 -0.00000 0.00002 -0.00001 0.00001 1.84127 R7 2.57115 -0.00004 0.00007 -0.00011 -0.00004 2.57111 R8 2.75656 0.00001 0.00008 -0.00006 0.00001 2.75657 R9 2.54547 0.00002 -0.00008 0.00011 0.00004 2.54550 R10 2.44858 0.00000 0.00002 -0.00002 -0.00001 2.44858 R11 2.61226 0.00001 -0.00004 0.00004 -0.00001 2.61226 R12 2.50265 0.00001 -0.00000 0.00002 0.00002 2.50266 R13 2.50239 -0.00000 0.00007 -0.00009 -0.00003 2.50236 R14 2.56511 0.00000 -0.00003 0.00001 -0.00002 2.56509 R15 2.18533 0.00003 -0.00002 0.00002 0.00000 2.18533 R16 2.97279 -0.00001 -0.00003 0.00003 -0.00001 2.97278 R17 2.93632 0.00001 -0.00002 0.00004 0.00002 2.93633 R18 2.91747 -0.00002 -0.00009 0.00008 -0.00001 2.91746 R19 2.90840 -0.00001 -0.00001 -0.00000 -0.00002 2.90839 R20 2.85690 -0.00001 0.00003 -0.00004 -0.00001 2.85689 R21 2.06313 -0.00001 0.00004 -0.00004 -0.00000 2.06313 R22 2.06057 -0.00000 0.00000 -0.00000 0.00000 2.06057 R23 2.05573 0.00000 0.00003 -0.00003 -0.00000 2.05573 R24 2.63656 -0.00002 0.00001 -0.00002 -0.00001 2.63655 R25 2.64393 0.00001 -0.00006 0.00006 0.00000 2.64393 R26 2.05782 0.00001 -0.00002 0.00002 0.00000 2.05782 R27 2.06260 -0.00000 0.00002 -0.00003 -0.00001 2.06259 R28 2.06365 -0.00000 0.00001 -0.00001 -0.00000 2.06365 R29 2.61718 -0.00000 0.00002 -0.00004 -0.00002 2.61716 R30 2.63192 -0.00002 0.00005 -0.00006 -0.00001 2.63190 R31 2.04352 -0.00000 0.00001 -0.00001 0.00000 2.04352 R32 2.59397 0.00000 0.00002 -0.00002 0.00000 2.59397 R33 2.78583 -0.00001 -0.00001 0.00002 0.00001 2.78583 R34 2.61749 0.00001 -0.00003 0.00005 0.00002 2.61752 R35 2.04413 0.00000 -0.00001 0.00002 0.00000 2.04413 R36 2.61563 0.00002 -0.00005 0.00006 0.00001 2.61565 R37 2.04515 0.00000 -0.00002 0.00002 0.00001 2.04515 R38 2.03912 -0.00001 0.00003 -0.00004 -0.00001 2.03911 R39 2.03735 -0.00001 -0.00000 -0.00000 -0.00000 2.03734 R40 2.65472 0.00001 -0.00002 0.00003 0.00001 2.65473 R41 2.65332 -0.00000 -0.00006 0.00007 0.00001 2.65333 R42 2.03935 -0.00001 0.00002 -0.00003 -0.00001 2.03935 R43 2.61877 0.00002 0.00000 0.00000 0.00000 2.61877 R44 2.04643 -0.00001 0.00002 -0.00003 -0.00001 2.04642 R45 2.62180 -0.00000 0.00004 -0.00005 -0.00001 2.62179 R46 2.04407 0.00000 0.00002 -0.00002 -0.00000 2.04407 R47 2.65298 -0.00000 -0.00002 0.00003 0.00001 2.65299 R48 2.04628 -0.00001 0.00000 -0.00000 -0.00000 2.04628 R49 2.65001 0.00001 -0.00003 0.00004 0.00000 2.65002 R50 2.04649 -0.00001 -0.00000 0.00000 -0.00000 2.04649 R51 2.70051 -0.00001 0.00004 -0.00006 -0.00001 2.70049 A1 1.55729 -0.00001 0.00003 -0.00006 -0.00002 1.55727 A2 1.89164 -0.00000 -0.00000 -0.00006 -0.00006 1.89157 A3 2.10414 0.00003 0.00010 -0.00003 0.00007 2.10421 A4 1.90473 -0.00002 -0.00005 0.00002 -0.00004 1.90470 A5 2.27431 -0.00001 -0.00005 0.00001 -0.00003 2.27428 A6 1.96743 -0.00002 0.00002 -0.00003 -0.00001 1.96741 A7 1.79667 0.00001 0.00013 -0.00014 -0.00001 1.79666 A8 1.79772 -0.00004 0.00014 -0.00021 -0.00007 1.79765 A9 1.87071 -0.00001 0.00004 -0.00009 -0.00005 1.87066 A10 1.90275 0.00003 0.00001 0.00006 0.00008 1.90282 A11 1.92632 -0.00000 -0.00003 0.00006 0.00003 1.92635 A12 1.92228 -0.00001 0.00012 -0.00014 -0.00002 1.92227 A13 1.90614 0.00001 -0.00005 -0.00001 -0.00005 1.90609 A14 1.93462 -0.00001 -0.00009 0.00011 0.00001 1.93463 A15 1.94728 0.00000 -0.00003 0.00001 -0.00002 1.94726 A16 1.98069 -0.00000 0.00008 -0.00010 -0.00003 1.98066 A17 1.85434 -0.00000 0.00006 -0.00008 -0.00002 1.85431 A18 1.92085 -0.00000 0.00003 -0.00005 -0.00002 1.92083 A19 1.89165 0.00000 -0.00007 0.00012 0.00004 1.89170 A20 1.86389 0.00001 -0.00007 0.00013 0.00006 1.86395 A21 1.96142 0.00002 0.00006 -0.00003 0.00003 1.96145 A22 1.88747 0.00000 0.00004 0.00003 0.00007 1.88754 A23 1.87262 -0.00001 -0.00006 0.00000 -0.00005 1.87256 A24 1.89372 -0.00001 0.00001 -0.00003 -0.00002 1.89370 A25 1.94421 -0.00000 -0.00006 0.00005 -0.00001 1.94420 A26 1.90297 0.00000 0.00002 -0.00002 -0.00000 1.90297 A27 2.15286 0.00001 -0.00011 0.00011 -0.00000 2.15286 A28 2.10788 -0.00001 0.00006 -0.00007 -0.00000 2.10787 A29 2.02238 0.00000 0.00005 -0.00004 0.00001 2.02239 A30 1.92965 0.00001 -0.00007 0.00007 0.00000 1.92966 A31 1.93304 -0.00000 0.00000 -0.00001 -0.00001 1.93303 A32 1.91510 -0.00001 0.00005 -0.00007 -0.00002 1.91508 A33 1.90042 -0.00000 -0.00000 0.00001 0.00001 1.90043 A34 1.89583 -0.00000 0.00000 0.00001 0.00001 1.89584 A35 1.88892 0.00000 0.00001 -0.00001 0.00001 1.88893 A36 1.97683 0.00001 -0.00001 0.00003 0.00002 1.97685 A37 2.10243 -0.00001 0.00002 0.00001 0.00003 2.10245 A38 2.20336 -0.00000 -0.00001 -0.00004 -0.00004 2.20331 A39 2.08468 -0.00001 -0.00003 0.00003 -0.00001 2.08468 A40 2.03256 0.00000 0.00006 -0.00005 0.00001 2.03258 A41 2.16594 0.00000 -0.00003 0.00002 -0.00000 2.16593 A42 2.13563 0.00000 -0.00003 0.00002 -0.00000 2.13563 A43 2.06111 0.00001 0.00001 -0.00001 -0.00000 2.06111 A44 2.08640 -0.00001 0.00001 -0.00001 0.00000 2.08641 A45 1.99612 0.00001 -0.00001 0.00001 0.00000 1.99612 A46 2.07994 -0.00001 -0.00005 0.00004 -0.00001 2.07992 A47 2.20712 0.00000 0.00006 -0.00005 0.00001 2.20713 A48 2.04373 0.00000 -0.00003 0.00005 0.00002 2.04374 A49 2.11366 -0.00000 0.00001 -0.00000 0.00001 2.11367 A50 2.12580 -0.00000 0.00002 -0.00004 -0.00002 2.12577 A51 2.06558 0.00000 -0.00003 0.00004 0.00001 2.06559 A52 2.11978 -0.00000 -0.00001 0.00002 0.00001 2.11979 A53 2.09782 -0.00000 0.00004 -0.00005 -0.00002 2.09780 A54 1.92726 0.00003 -0.00004 0.00011 0.00006 1.92733 A55 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-0.00008 1.05555 D62 -1.02867 -0.00000 0.00016 -0.00023 -0.00007 -1.02874 D63 1.92220 0.00000 -0.00020 0.00009 -0.00011 1.92209 D64 -1.25819 0.00000 -0.00024 0.00010 -0.00015 -1.25834 D65 -2.16485 -0.00000 -0.00016 -0.00001 -0.00017 -2.16502 D66 0.93795 -0.00000 -0.00020 -0.00001 -0.00021 0.93774 D67 -0.11507 0.00000 -0.00027 0.00017 -0.00010 -0.11517 D68 2.98773 0.00000 -0.00031 0.00017 -0.00014 2.98759 D69 0.00980 0.00000 -0.00001 0.00004 0.00003 0.00983 D70 -3.13314 0.00000 -0.00006 0.00012 0.00005 -3.13308 D71 3.13931 0.00000 0.00003 -0.00008 -0.00005 3.13926 D72 -0.00363 0.00000 -0.00003 -0.00000 -0.00003 -0.00366 D73 3.13310 -0.00000 0.00002 -0.00005 -0.00004 3.13306 D74 0.00105 0.00000 0.00006 -0.00010 -0.00004 0.00100 D75 0.00326 0.00000 -0.00002 0.00006 0.00004 0.00330 D76 -3.12879 0.00000 0.00002 0.00001 0.00003 -3.12876 D77 -3.14112 -0.00000 -0.00001 0.00003 0.00002 -3.14110 D78 0.00121 -0.00000 -0.00003 0.00005 0.00002 0.00123 D79 0.00178 -0.00000 0.00005 -0.00005 -0.00000 0.00178 D80 -3.13907 0.00000 0.00003 -0.00003 -0.00000 -3.13907 D81 -0.00114 -0.00000 0.00004 -0.00007 -0.00003 -0.00117 D82 -3.14086 0.00000 -0.00001 -0.00000 -0.00001 -3.14087 D83 3.13078 -0.00000 0.00000 -0.00002 -0.00002 3.13076 D84 -0.00894 -0.00000 -0.00005 0.00005 0.00000 -0.00894 D85 0.00296 -0.00000 -0.00011 0.00013 0.00002 0.00298 D86 -3.13512 -0.00000 -0.00010 0.00004 -0.00006 -3.13518 D87 3.14102 -0.00000 0.00005 -0.00003 0.00002 3.14103 D88 0.00294 -0.00000 0.00007 -0.00012 -0.00006 0.00288 D89 -3.02616 -0.00000 -0.00011 -0.00040 -0.00052 -3.02668 D90 0.11657 -0.00001 -0.00010 -0.00045 -0.00055 0.11602 D91 0.11913 -0.00000 -0.00028 -0.00024 -0.00052 0.11861 D92 -3.02133 -0.00001 -0.00027 -0.00028 -0.00056 -3.02188 D93 -3.14151 -0.00000 0.00005 -0.00008 -0.00002 -3.14154 D94 0.00062 0.00000 -0.00002 0.00004 0.00002 0.00064 D95 -0.00067 -0.00000 0.00007 -0.00010 -0.00003 -0.00069 D96 3.14146 -0.00000 -0.00000 0.00002 0.00002 3.14148 D97 3.14122 0.00000 -0.00010 0.00014 0.00004 3.14126 D98 -0.00091 0.00000 -0.00002 0.00001 -0.00001 -0.00092 D99 -0.00222 0.00000 -0.00005 0.00007 0.00002 -0.00220 D100 3.13883 -0.00000 0.00003 -0.00005 -0.00003 3.13881 D101 -3.13565 -0.00000 -0.00001 -0.00003 -0.00005 -3.13570 D102 0.01409 -0.00000 -0.00001 -0.00007 -0.00008 0.01402 D103 0.00482 0.00000 -0.00002 0.00001 -0.00001 0.00480 D104 -3.12862 -0.00000 -0.00002 -0.00003 -0.00004 -3.12867 D105 3.13649 0.00000 0.00001 0.00003 0.00004 3.13653 D106 -0.00410 0.00000 0.00000 0.00005 0.00005 -0.00405 D107 -0.00400 -0.00000 0.00002 -0.00002 0.00001 -0.00399 D108 3.13859 0.00000 0.00001 0.00000 0.00002 3.13861 D109 -0.00247 -0.00000 0.00000 0.00001 0.00001 -0.00246 D110 -3.13988 0.00000 0.00001 -0.00001 -0.00001 -3.13988 D111 3.13111 0.00000 -0.00000 0.00005 0.00004 3.13115 D112 -0.00630 0.00000 -0.00000 0.00003 0.00003 -0.00628 D113 0.00084 0.00000 -0.00000 0.00000 0.00000 0.00085 D114 -3.13987 0.00000 -0.00002 0.00002 0.00000 -3.13987 D115 3.14143 -0.00000 0.00001 -0.00002 -0.00001 3.14142 D116 0.00072 -0.00000 -0.00000 -0.00001 -0.00001 0.00071 D117 -0.00078 0.00000 0.00002 -0.00002 -0.00001 -0.00079 D118 -3.14145 0.00000 0.00001 -0.00002 -0.00001 -3.14145 D119 3.13665 -0.00000 0.00001 -0.00000 0.00001 3.13666 D120 -0.00402 0.00000 0.00001 -0.00000 0.00001 -0.00401 D121 0.00159 -0.00000 -0.00002 0.00002 -0.00000 0.00159 D122 -3.14094 -0.00000 -0.00001 0.00001 -0.00000 -3.14094 D123 -3.14088 0.00000 -0.00001 0.00000 -0.00000 -3.14088 D124 -0.00022 -0.00000 -0.00000 0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002873 0.001800 NO RMS Displacement 0.000571 0.001200 YES Predicted change in Energy=-7.828688D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.737914 -1.716914 2.556787 2 9 0 -3.573612 -1.102885 1.767087 3 9 0 -7.065576 -1.199239 -1.364852 4 8 0 -0.921952 0.281345 -1.322599 5 7 0 -2.123799 2.079912 0.693196 6 7 0 1.557169 -1.019267 0.224064 7 7 0 -1.814910 2.802966 -0.417184 8 7 0 -3.439943 3.833905 0.759205 9 7 0 8.697481 0.943099 -1.606705 10 6 0 -1.584465 -0.207549 -0.170014 11 6 0 -0.889437 -1.562114 0.225999 12 6 0 -1.432511 0.827564 0.978844 13 6 0 -3.074036 -0.471897 -0.477886 14 6 0 -0.802799 -2.524887 -0.971599 15 6 0 0.478004 -1.379361 0.844267 16 6 0 -3.990178 -0.905650 0.480829 17 6 0 -3.579770 -0.297113 -1.770628 18 6 0 2.660696 -0.973213 1.055323 19 6 0 -5.326916 -1.156740 0.219775 20 6 0 -4.914902 -0.535494 -2.087378 21 6 0 -3.095522 2.714446 1.377004 22 6 0 2.402823 -1.318246 2.358656 23 6 0 -5.763381 -0.961623 -1.080231 24 6 0 3.964417 -0.570636 0.497196 25 6 0 -2.633321 3.840725 -0.332497 26 6 0 5.143873 -0.635996 1.257547 27 6 0 4.044914 -0.106930 -0.825656 28 6 0 6.361460 -0.247605 0.721770 29 6 0 5.259072 0.283414 -1.371825 30 6 0 6.428847 0.217122 -0.601268 31 6 0 7.682393 0.618476 -1.157769 32 1 0 -1.522481 -2.018382 0.989553 33 1 0 -0.372344 1.046863 1.109009 34 1 0 -1.832804 0.443446 1.914590 35 1 0 -0.159387 -2.113048 -1.747631 36 1 0 -1.792744 -2.707465 -1.393492 37 1 0 -0.388404 -3.481441 -0.646299 38 1 0 -1.076336 1.241584 -1.381592 39 1 0 -2.897711 0.026668 -2.544806 40 1 0 -5.996005 -1.489871 1.001718 41 1 0 -5.290374 -0.396117 -3.092791 42 1 0 -3.508515 2.336471 2.299456 43 1 0 3.078572 -1.358105 3.197767 44 1 0 -2.642094 4.621009 -1.077950 45 1 0 5.118061 -1.000322 2.277011 46 1 0 3.141932 -0.056088 -1.419001 47 1 0 7.263051 -0.304729 1.318782 48 1 0 5.307151 0.640730 -2.393004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.426050 0.000000 3 F 8.748812 4.691710 0.000000 4 O 4.668815 4.300413 6.319655 0.000000 5 N 5.106689 3.658606 6.277703 2.956807 0.000000 6 N 2.568947 5.358435 8.769766 3.198405 4.834721 7 N 5.982536 4.808300 6.669724 2.824133 1.360574 8 N 7.176168 5.040395 6.556628 4.826476 2.193874 9 N 9.368300 12.889850 15.909811 9.646353 11.121241 10 C 3.886782 2.917309 5.696812 1.416472 2.503696 11 C 2.846895 3.128999 6.388050 2.407811 3.873794 12 C 3.697975 2.988691 6.429018 2.419848 1.458716 13 C 5.028944 2.384874 4.153087 2.431539 2.964138 14 C 3.933971 4.147275 6.413608 2.830607 5.071564 15 C 1.764715 4.164568 7.862459 3.068082 4.331140 16 C 5.227103 1.366341 3.598723 3.751709 3.527329 17 C 6.275727 3.628323 3.623442 2.756690 3.720286 18 C 2.550407 6.276146 10.025403 4.479262 5.687188 19 C 6.523617 2.339049 2.352826 4.883719 4.578209 20 C 7.410692 4.120423 2.363895 4.146778 4.728868 21 C 5.976962 3.866878 6.212571 4.234648 1.347023 22 C 1.723401 6.009501 10.174933 5.211953 5.900131 23 C 7.487671 3.594755 1.353951 5.004313 5.063846 24 C 3.995772 7.662754 11.203711 5.283382 6.643057 25 C 7.113406 5.452676 6.790573 4.071642 2.100505 26 C 4.718992 8.744836 12.500595 6.655291 7.779056 27 C 4.996921 8.109018 11.177069 5.006742 6.718796 28 C 6.095114 10.026457 13.621487 7.583357 8.798737 29 C 6.314759 9.475806 12.413512 6.181220 7.873913 30 C 6.789737 10.363431 13.590019 7.386385 8.848355 31 C 8.214485 11.756509 14.861008 8.612524 10.085796 32 H 2.767036 2.376937 6.077839 3.315935 4.152761 33 H 3.311676 3.911854 7.480931 2.607834 2.075497 34 H 3.418796 2.333090 6.390231 3.366797 2.062645 35 H 4.414758 5.003060 6.976892 2.548583 5.234259 36 H 4.794802 3.966790 5.484371 3.113887 5.232862 37 H 3.826475 4.650539 7.092912 3.860131 5.977834 38 H 5.249290 4.652644 6.467526 0.974358 2.470773 39 H 6.502623 4.508343 4.501805 2.337151 3.911446 40 H 6.914873 2.569735 2.613255 5.855397 5.275653 41 H 8.366749 5.202423 2.604250 4.761896 5.521921 42 H 5.876080 3.480923 6.211367 4.902360 2.136196 43 H 2.453218 6.809077 11.124140 6.255054 6.719934 44 H 8.050158 6.459483 7.316064 4.674551 3.140503 45 H 4.447186 8.707222 12.717852 7.147141 8.027506 46 H 4.934018 7.506361 10.271463 4.079007 6.062326 47 H 6.790017 10.875260 14.605191 8.620594 9.705196 48 H 7.137005 9.960647 12.550974 6.330611 8.174038 6 7 8 9 10 6 N 0.000000 7 N 5.137274 0.000000 8 N 6.986472 2.255539 0.000000 9 N 7.628017 10.741715 12.699266 0.000000 10 C 3.268646 3.029423 4.543082 10.445405 0.000000 11 C 2.506106 4.508227 5.992196 10.076899 1.573130 12 C 3.594254 2.448946 3.621617 10.455388 1.553841 13 C 4.715974 3.509104 4.494910 11.909872 1.543855 14 C 3.044002 5.451400 7.098200 10.133391 2.573634 15 C 1.295730 4.933617 6.521939 8.885994 2.579862 16 C 5.554449 4.392272 4.779501 12.990472 2.588126 17 C 5.557737 3.815368 4.846124 12.340822 2.559537 18 C 1.382347 6.038117 7.772635 6.870329 4.484315 19 C 6.885459 5.330963 5.362666 14.297869 3.880572 20 C 6.889449 4.852300 5.419427 13.700886 3.856896 21 C 6.075970 2.206108 1.324194 12.292888 3.635191 22 C 2.315384 6.517588 7.952409 7.775634 4.850390 23 C 7.436059 5.495652 5.637285 14.595262 4.342864 24 C 2.463882 6.754103 8.619349 5.396266 5.600633 25 C 6.441233 1.324353 1.357387 11.764646 4.185095 26 C 3.752256 7.940771 9.690730 4.829659 6.891446 27 C 2.850113 6.555295 8.606106 4.833113 5.668324 28 C 4.891255 8.800922 10.617326 3.506646 7.995911 29 C 4.236499 7.569723 9.634321 3.508990 6.965586 30 C 5.093435 8.641760 10.598350 2.585468 8.036137 31 C 6.489224 9.773394 11.735422 1.156428 9.355887 32 H 3.326928 5.030887 6.162709 10.952559 2.151175 33 H 2.962270 2.737546 4.159342 9.468241 2.163027 34 H 4.060705 3.317353 3.925942 11.114679 2.197963 35 H 2.833814 5.355189 7.239650 9.370379 2.854934 36 H 4.085146 5.596296 7.080741 11.109316 2.791032 37 H 3.256545 6.448348 8.049945 10.151465 3.517922 38 H 3.824256 1.978254 4.109718 9.780965 1.956042 39 H 5.348512 3.661566 5.070065 11.669119 2.723804 40 H 7.607671 6.158189 5.910571 15.120243 4.741202 41 H 7.634048 5.428799 6.012907 14.130182 4.723552 42 H 6.421011 3.235127 2.149275 12.891312 4.033893 43 H 3.357438 7.370791 8.683006 7.742779 5.865974 44 H 7.151347 2.103836 2.152031 11.932836 5.025724 45 H 4.110341 8.354028 9.945498 5.627822 7.179156 46 H 2.477670 5.809312 7.949698 5.647808 4.890985 47 H 5.853722 9.750934 11.488929 3.489003 8.972430 48 H 4.864873 7.700836 9.830790 3.493427 7.290790 11 12 13 14 15 11 C 0.000000 12 C 2.563643 0.000000 13 C 2.540965 2.550542 0.000000 14 C 1.539051 3.929337 3.101135 0.000000 15 C 1.511803 2.922104 3.897252 2.500012 0.000000 16 C 3.179698 3.129490 1.395204 3.858868 4.507898 17 C 3.581150 3.665408 1.399106 3.648697 4.947168 18 C 3.692970 4.472470 5.957281 4.302546 2.230167 19 C 4.455961 4.436218 2.455851 4.874303 5.842657 20 C 4.755001 4.835979 2.446078 4.702344 6.195974 21 C 4.947786 2.546460 3.686985 6.182485 5.460142 22 C 3.930225 4.606318 6.225613 4.777300 2.449905 23 C 5.081551 5.118341 2.799148 5.202208 6.544700 24 C 4.961499 5.595872 7.106361 5.357500 3.595771 25 C 5.704710 3.498671 4.337519 6.654342 6.189863 26 C 6.190526 6.743034 8.400755 6.625701 4.742755 27 C 5.250843 5.842233 7.136778 5.419237 4.138909 28 C 7.385744 7.871979 9.514098 7.705849 5.992572 29 C 6.615374 7.113299 8.414886 6.692759 5.525803 30 C 7.576763 8.041787 9.528628 7.742898 6.328575 31 C 8.952433 9.364310 10.832909 9.050628 7.739685 32 H 1.091760 2.847387 2.636725 2.149560 2.105088 33 H 2.802473 1.090408 3.481955 4.155913 2.584519 34 H 2.786315 1.087843 2.846480 4.266380 3.131781 35 H 2.175251 4.207340 3.577822 1.088952 2.768123 36 H 2.179574 4.272490 2.734558 1.091476 3.453654 37 H 2.166969 4.722157 4.037120 1.092035 2.718675 38 H 3.237283 2.422794 2.782715 3.798581 3.773563 39 H 3.772897 3.899276 2.133499 3.657057 4.985799 40 H 5.165656 5.118252 3.429782 5.651073 6.476867 41 H 5.634018 5.740968 3.428647 5.400875 7.052757 42 H 5.133981 2.886280 3.973579 6.453952 5.640684 43 H 4.961665 5.481846 7.221522 5.814640 3.507473 44 H 6.557675 4.481486 5.146294 7.379576 7.030958 45 H 6.372778 6.923612 8.659050 6.923464 4.870991 46 H 4.607176 5.239849 6.300543 4.675044 3.737639 47 H 8.320952 8.775559 10.493394 8.673689 6.885990 48 H 7.078799 7.538388 8.668905 7.026593 6.154783 16 17 18 19 20 16 C 0.000000 17 C 2.368082 0.000000 18 C 6.675982 6.883787 0.000000 19 C 1.384941 2.784453 8.033291 0.000000 20 C 2.754599 1.392744 8.213273 2.424593 0.000000 21 C 3.835184 4.383101 6.843708 4.615666 5.086669 22 C 6.675847 7.340648 1.372670 8.021830 8.598198 23 C 2.363111 2.384613 8.690558 1.385131 1.384141 24 C 7.961664 7.882424 1.474200 9.313933 9.247896 25 C 5.003063 4.481706 7.288803 5.703956 5.237988 26 C 9.170981 9.240489 2.514116 10.534968 10.600829 27 C 8.179704 7.685372 2.490901 9.488215 9.058362 28 C 10.375330 10.249026 3.785950 11.734421 11.624566 29 C 9.507620 8.866859 3.771169 10.801406 10.231930 30 C 10.535067 10.089810 4.284875 11.864214 11.465409 31 C 11.885154 11.315927 5.713904 13.201936 12.684150 32 H 2.754360 3.848870 4.312270 3.976017 4.814040 33 H 4.158803 4.515104 3.644574 5.494942 5.775429 34 H 2.920615 4.145015 4.789238 4.200215 5.145231 35 H 4.593344 3.872618 4.136260 5.611468 5.021856 36 H 3.404164 3.024151 5.370051 4.183031 3.866110 37 H 4.569234 4.646383 4.299271 5.526592 5.589678 38 H 4.070590 2.964138 4.980893 5.136512 4.288441 39 H 3.349205 1.081384 6.697505 3.865799 2.143439 40 H 2.153133 3.866104 8.672271 1.081708 3.409124 41 H 3.836782 2.164274 8.986623 3.398966 1.082248 42 H 3.748433 4.848342 7.110628 4.453557 5.428666 43 H 7.586415 8.375212 2.216491 8.919709 9.617956 44 H 5.898397 5.054401 7.997859 6.501903 5.724869 45 H 9.284140 9.619259 2.744431 10.646794 10.950996 46 H 7.429542 6.735206 2.682347 8.695884 8.098712 47 H 11.300373 11.274364 4.658106 12.666530 12.647439 48 H 9.853453 8.957916 4.636755 11.096886 10.294041 21 22 23 24 25 21 C 0.000000 22 C 6.888979 0.000000 23 C 5.164200 8.867920 0.000000 24 C 7.836362 2.542151 9.862617 0.000000 25 C 2.098697 7.695455 5.780911 7.979890 0.000000 26 C 8.895356 3.031710 11.159724 1.404821 9.113397 27 C 7.987346 3.782009 9.848754 1.404080 7.773417 28 C 9.931645 4.415481 12.278794 2.429114 9.936397 29 C 9.124977 4.963866 11.096379 2.428739 8.719204 30 C 10.043096 5.227559 12.258437 2.810800 9.763484 31 C 11.268612 6.632496 13.538522 4.239840 10.838723 32 H 5.002422 4.215761 4.835906 5.696002 6.108266 33 H 3.204427 3.854466 6.155491 4.668845 3.872418 34 H 2.653468 4.608827 5.137374 6.053524 4.151112 35 H 6.456697 4.904918 5.759857 4.942069 6.600785 36 H 6.226556 5.797527 4.348799 6.425391 6.686634 37 H 7.057709 4.636821 5.952156 5.359797 7.665001 38 H 3.722403 5.713732 5.187805 5.676547 3.206296 39 H 4.758558 7.344957 3.366566 7.529897 4.417153 40 H 5.121516 8.509468 2.160479 10.015466 6.442284 41 H 5.871290 9.473852 2.143345 9.928224 5.712266 42 H 1.079049 6.950135 5.232985 8.218524 3.155301 43 H 7.617105 1.078116 9.830494 2.949223 8.492133 44 H 3.141239 8.516818 6.395953 8.548699 1.079176 45 H 9.059385 2.735007 11.387641 2.164086 9.504167 46 H 7.375590 4.050928 8.957642 2.147802 7.051183 47 H 10.789756 5.072511 13.261776 3.409794 10.855859 48 H 9.440242 5.903472 11.262663 3.409339 8.805495 26 27 28 29 30 26 C 0.000000 27 C 2.413992 0.000000 28 C 1.385793 2.789391 0.000000 29 C 2.787863 1.387389 2.424949 0.000000 30 C 2.415401 2.416298 1.403902 1.402329 0.000000 31 C 3.721765 3.723945 2.455123 2.455722 1.429040 32 H 6.813449 6.159912 8.084793 7.540811 8.411409 33 H 5.769118 4.958461 6.868021 6.200825 7.061849 34 H 7.090199 6.508413 8.309412 7.817982 8.639193 35 H 6.271949 4.748757 7.217981 5.936662 7.081572 36 H 7.709452 6.415876 8.775892 7.659892 8.762157 37 H 6.505942 5.574388 7.608545 6.826017 7.756050 38 H 7.012943 5.324919 7.871634 6.407463 7.614868 39 H 8.919870 7.153556 9.822320 8.244690 9.528814 40 H 11.175484 10.299120 12.422904 11.638514 12.643589 41 H 11.307365 9.610990 12.261246 10.710476 11.996829 42 H 9.207875 8.531754 10.323902 9.724399 10.566788 43 H 2.924272 4.322869 4.259240 5.322625 5.304560 44 H 9.680492 8.193482 10.392611 9.018288 10.094722 45 H 1.082916 3.402402 2.128708 3.870642 3.388926 46 H 3.392340 1.081675 3.871039 2.144708 3.398109 47 H 2.145787 3.872227 1.082845 3.406055 2.157502 48 H 3.870815 2.146815 3.406247 1.082955 2.155914 31 32 33 34 35 31 C 0.000000 32 H 9.812936 0.000000 33 H 8.378579 3.276097 0.000000 34 H 10.000450 2.648129 1.773702 0.000000 35 H 8.324822 3.059276 4.265065 4.769471 0.000000 36 H 10.044684 2.495352 4.730225 4.568725 1.773867 37 H 9.066900 2.470362 4.856635 4.903997 1.771407 38 H 8.783718 4.055706 2.595499 3.474779 3.496904 39 H 10.687034 4.308733 4.557262 4.603688 3.565430 40 H 14.007394 4.504652 6.170259 4.680095 6.481773 41 H 13.155470 5.787426 6.627543 6.142761 5.575333 42 H 11.838088 4.962350 3.593859 2.557278 6.884315 43 H 6.638731 5.146053 4.696340 5.386441 5.959135 44 H 11.073467 7.043409 4.765404 5.202142 7.208317 45 H 4.581924 6.840379 5.974926 7.108470 6.729589 46 H 4.597724 5.604326 4.467378 6.009190 3.903560 47 H 2.676091 8.957151 7.756936 9.146001 8.231980 48 H 2.677326 8.071954 6.684736 8.341058 6.154903 36 37 38 39 40 36 H 0.000000 37 H 1.769041 0.000000 38 H 4.013523 4.829169 0.000000 39 H 3.165748 4.712513 2.479212 0.000000 40 H 4.988684 6.174747 6.110986 4.947439 0.000000 41 H 4.523645 6.287596 4.834085 2.490757 4.296418 42 H 6.482517 7.229154 4.545810 5.401402 4.744746 43 H 6.828628 5.595116 6.707621 8.403018 9.337449 44 H 7.384274 8.421113 3.736885 4.829594 7.274379 45 H 8.009130 6.709907 7.535389 9.410485 11.197701 46 H 5.601917 4.979295 4.413518 6.144230 9.561250 47 H 9.753819 8.514564 8.901038 10.875579 13.315692 48 H 7.913150 7.244489 6.490985 8.229208 11.992703 41 42 43 44 45 41 H 0.000000 42 H 6.302252 0.000000 43 H 10.513601 7.605694 0.000000 44 H 6.020342 4.168534 9.314376 0.000000 45 H 11.727547 9.249460 2.266124 10.152593 0.000000 46 H 8.603544 7.986220 4.797272 7.446241 4.296181 47 H 13.306345 11.133925 4.706384 11.318971 2.450109 48 H 10.671096 10.129693 6.341816 8.986795 4.953569 46 47 48 46 H 0.000000 47 H 4.953878 0.000000 48 H 2.474351 4.300790 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): 0.2704955 0.0618245 0.0587828 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 3074.9419398482 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.95D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-110302.chk" B after Tr= -0.000015 0.000026 0.000022 Rot= 1.000000 -0.000011 0.000002 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42503088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2611. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2490 696. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2611. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2510 1011. Error on total polarization charges = 0.01250 SCF Done: E(RB3LYP) = -1795.81507880 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000015414 -0.000000886 0.000024734 2 9 0.000001135 0.000000008 0.000002451 3 9 0.000011431 0.000001632 0.000000759 4 8 -0.000014139 -0.000000380 0.000002749 5 7 0.000005424 -0.000008341 -0.000021693 6 7 -0.000002526 0.000005610 -0.000016292 7 7 -0.000003431 0.000006240 0.000026662 8 7 -0.000011116 0.000020762 0.000016075 9 7 0.000017653 0.000021001 -0.000014274 10 6 0.000004330 0.000008713 -0.000019331 11 6 0.000001695 -0.000011700 0.000012764 12 6 -0.000005997 -0.000008958 0.000008283 13 6 0.000005362 -0.000001627 0.000041503 14 6 -0.000001899 0.000009416 0.000010300 15 6 -0.000003797 0.000004878 -0.000027688 16 6 0.000007108 0.000005836 -0.000021472 17 6 -0.000005776 -0.000000740 -0.000007639 18 6 0.000012236 0.000003165 0.000007732 19 6 0.000004210 0.000001057 -0.000005279 20 6 0.000023357 0.000008053 -0.000005729 21 6 -0.000001516 0.000000443 0.000004030 22 6 -0.000009193 -0.000006175 -0.000009828 23 6 -0.000030452 -0.000010754 0.000011790 24 6 -0.000016473 0.000002413 -0.000000498 25 6 0.000001554 -0.000012962 -0.000025363 26 6 -0.000007590 -0.000004722 0.000010252 27 6 0.000002920 -0.000011528 0.000013070 28 6 0.000027235 0.000007952 -0.000003144 29 6 -0.000004447 0.000008843 -0.000018408 30 6 -0.000002887 0.000009168 0.000003181 31 6 -0.000018608 -0.000033149 0.000020001 32 1 -0.000002767 0.000003438 -0.000006936 33 1 -0.000002684 -0.000000514 0.000001760 34 1 0.000003007 -0.000001573 0.000001422 35 1 0.000001363 -0.000002814 -0.000006365 36 1 0.000001587 -0.000000009 0.000001007 37 1 0.000002885 0.000000346 0.000000467 38 1 0.000004049 -0.000007753 0.000002534 39 1 -0.000006700 -0.000001641 -0.000004933 40 1 0.000000451 -0.000000650 0.000001760 41 1 0.000000879 0.000000292 -0.000001037 42 1 0.000005662 -0.000005207 -0.000003418 43 1 -0.000006831 -0.000003772 0.000000877 44 1 0.000000210 -0.000000543 0.000001948 45 1 0.000003717 0.000005369 -0.000008967 46 1 -0.000000445 0.000002527 -0.000002661 47 1 -0.000004950 0.000000519 -0.000002475 48 1 -0.000000649 -0.000001283 0.000005317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041503 RMS 0.000010776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026605 RMS 0.000005598 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= -5.88D-08 DEPred=-7.83D-08 R= 7.51D-01 Trust test= 7.51D-01 RLast= 2.50D-03 DXMaxT set to 2.79D-01 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00184 0.00252 0.00395 0.00646 0.00743 Eigenvalues --- 0.00889 0.01053 0.01185 0.01479 0.01490 Eigenvalues --- 0.01613 0.01680 0.01755 0.01926 0.02018 Eigenvalues --- 0.02042 0.02071 0.02116 0.02120 0.02133 Eigenvalues --- 0.02141 0.02155 0.02157 0.02165 0.02187 Eigenvalues --- 0.02194 0.02227 0.02239 0.02280 0.02284 Eigenvalues --- 0.02291 0.02346 0.02462 0.02469 0.02599 Eigenvalues --- 0.02848 0.03696 0.04313 0.04769 0.04922 Eigenvalues --- 0.05286 0.05508 0.05638 0.05762 0.05908 Eigenvalues --- 0.06685 0.07909 0.08124 0.09428 0.12878 Eigenvalues --- 0.14880 0.15956 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16010 Eigenvalues --- 0.16017 0.16063 0.16088 0.16161 0.17094 Eigenvalues --- 0.17753 0.19101 0.19442 0.21746 0.22112 Eigenvalues --- 0.22495 0.22778 0.23120 0.23675 0.24102 Eigenvalues --- 0.24192 0.24608 0.24798 0.24958 0.24996 Eigenvalues --- 0.25005 0.25150 0.25371 0.25583 0.26035 Eigenvalues --- 0.26172 0.26886 0.27795 0.28529 0.29097 Eigenvalues --- 0.30496 0.31171 0.32350 0.32888 0.34572 Eigenvalues --- 0.34673 0.34733 0.34792 0.34994 0.35212 Eigenvalues --- 0.35304 0.35622 0.35633 0.35692 0.35718 Eigenvalues --- 0.35789 0.35791 0.35840 0.36098 0.36242 Eigenvalues --- 0.36300 0.38554 0.41104 0.41417 0.41572 Eigenvalues --- 0.42265 0.42720 0.43509 0.45139 0.45539 Eigenvalues --- 0.45714 0.46450 0.46986 0.47199 0.47415 Eigenvalues --- 0.47640 0.48084 0.48603 0.48734 0.50514 Eigenvalues --- 0.51499 0.51845 0.53105 0.54323 0.59427 Eigenvalues --- 0.61987 0.65509 1.30716 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.39613077D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06530 0.08644 -0.07809 -0.03102 0.01020 RFO-DIIS coefs: -0.01440 -0.01891 -0.00868 -0.00679 -0.00405 Iteration 1 RMS(Cart)= 0.00049707 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33483 0.00002 -0.00006 0.00011 0.00005 3.33488 R2 3.25676 -0.00002 0.00000 -0.00003 -0.00003 3.25673 R3 2.58201 0.00000 -0.00002 0.00002 -0.00000 2.58201 R4 2.55860 -0.00001 0.00005 -0.00008 -0.00003 2.55856 R5 2.67674 -0.00001 0.00002 -0.00004 -0.00002 2.67672 R6 1.84127 -0.00001 0.00001 -0.00002 -0.00000 1.84126 R7 2.57111 -0.00001 -0.00001 -0.00003 -0.00003 2.57108 R8 2.75657 0.00000 0.00003 -0.00002 0.00002 2.75659 R9 2.54550 0.00000 -0.00002 0.00003 0.00002 2.54552 R10 2.44858 0.00001 0.00001 -0.00001 0.00001 2.44858 R11 2.61226 0.00001 -0.00003 0.00004 0.00001 2.61227 R12 2.50266 -0.00000 0.00001 -0.00000 0.00000 2.50267 R13 2.50236 0.00001 0.00000 0.00000 0.00001 2.50237 R14 2.56509 0.00002 -0.00002 0.00003 0.00001 2.56510 R15 2.18533 0.00003 -0.00000 0.00002 0.00001 2.18535 R16 2.97278 -0.00000 -0.00006 0.00006 -0.00000 2.97278 R17 2.93633 -0.00000 -0.00002 0.00002 0.00000 2.93634 R18 2.91746 -0.00001 -0.00002 -0.00001 -0.00003 2.91743 R19 2.90839 -0.00001 -0.00001 -0.00001 -0.00002 2.90836 R20 2.85689 -0.00001 0.00000 -0.00001 -0.00001 2.85689 R21 2.06313 -0.00000 0.00001 -0.00002 -0.00001 2.06312 R22 2.06057 -0.00000 0.00000 -0.00001 -0.00000 2.06057 R23 2.05573 0.00000 0.00001 -0.00001 -0.00000 2.05572 R24 2.63655 -0.00002 0.00002 -0.00004 -0.00003 2.63653 R25 2.64393 0.00001 -0.00003 0.00004 0.00001 2.64394 R26 2.05782 0.00000 -0.00000 0.00001 0.00001 2.05783 R27 2.06259 -0.00000 0.00000 -0.00001 -0.00001 2.06258 R28 2.06365 0.00000 0.00000 -0.00000 -0.00000 2.06365 R29 2.61716 0.00000 0.00000 -0.00001 -0.00001 2.61715 R30 2.63190 -0.00001 0.00002 -0.00004 -0.00002 2.63189 R31 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R32 2.59397 -0.00000 0.00001 -0.00002 -0.00000 2.59397 R33 2.78583 -0.00001 -0.00000 -0.00000 -0.00000 2.78583 R34 2.61752 -0.00000 -0.00001 0.00002 0.00001 2.61753 R35 2.04413 0.00000 -0.00000 0.00001 0.00000 2.04413 R36 2.61565 0.00002 -0.00002 0.00005 0.00002 2.61567 R37 2.04515 0.00000 -0.00001 0.00001 0.00000 2.04516 R38 2.03911 -0.00000 0.00000 -0.00001 -0.00001 2.03910 R39 2.03734 -0.00000 -0.00000 -0.00000 -0.00001 2.03734 R40 2.65473 0.00001 -0.00000 0.00002 0.00002 2.65474 R41 2.65333 -0.00001 -0.00002 0.00002 -0.00000 2.65333 R42 2.03935 -0.00000 -0.00000 -0.00000 -0.00000 2.03934 R43 2.61877 0.00001 -0.00000 0.00002 0.00002 2.61879 R44 2.04642 -0.00001 0.00000 -0.00003 -0.00002 2.04639 R45 2.62179 0.00000 0.00001 -0.00002 -0.00000 2.62178 R46 2.04407 0.00000 0.00001 -0.00001 -0.00000 2.04407 R47 2.65299 -0.00001 -0.00001 0.00001 -0.00000 2.65299 R48 2.04628 -0.00001 0.00000 -0.00001 -0.00001 2.04627 R49 2.65002 0.00001 -0.00001 0.00002 0.00001 2.65003 R50 2.04649 -0.00001 -0.00000 -0.00001 -0.00001 2.04648 R51 2.70049 -0.00001 0.00001 -0.00003 -0.00002 2.70048 A1 1.55727 -0.00000 0.00000 -0.00002 -0.00002 1.55725 A2 1.89157 0.00000 -0.00008 0.00003 -0.00005 1.89153 A3 2.10421 0.00001 0.00004 0.00002 0.00007 2.10428 A4 1.90470 -0.00000 -0.00000 -0.00003 -0.00003 1.90466 A5 2.27428 -0.00000 -0.00004 0.00001 -0.00003 2.27425 A6 1.96741 -0.00001 -0.00001 -0.00001 -0.00002 1.96739 A7 1.79666 0.00001 -0.00003 0.00006 0.00003 1.79668 A8 1.79765 -0.00001 -0.00005 0.00001 -0.00004 1.79761 A9 1.87066 -0.00000 -0.00005 0.00004 -0.00001 1.87065 A10 1.90282 0.00001 -0.00003 0.00009 0.00007 1.90289 A11 1.92635 -0.00000 0.00004 -0.00004 -0.00000 1.92635 A12 1.92227 -0.00000 0.00004 -0.00007 -0.00002 1.92225 A13 1.90609 0.00001 0.00000 -0.00002 -0.00002 1.90607 A14 1.93463 -0.00000 -0.00001 -0.00001 -0.00001 1.93462 A15 1.94726 0.00000 -0.00002 0.00004 0.00001 1.94727 A16 1.98066 -0.00000 -0.00001 -0.00000 -0.00001 1.98065 A17 1.85431 -0.00000 0.00003 -0.00006 -0.00003 1.85428 A18 1.92083 -0.00000 -0.00000 -0.00002 -0.00002 1.92081 A19 1.89170 -0.00000 0.00001 0.00000 0.00001 1.89171 A20 1.86395 0.00000 0.00001 0.00005 0.00005 1.86400 A21 1.96145 -0.00000 -0.00000 0.00000 -0.00000 1.96145 A22 1.88754 0.00000 0.00004 -0.00000 0.00004 1.88757 A23 1.87256 0.00000 -0.00004 0.00003 -0.00002 1.87255 A24 1.89370 0.00000 0.00000 -0.00001 -0.00001 1.89368 A25 1.94420 0.00000 -0.00000 0.00001 0.00001 1.94420 A26 1.90297 -0.00000 0.00001 -0.00003 -0.00001 1.90296 A27 2.15286 0.00001 -0.00005 0.00007 0.00002 2.15288 A28 2.10787 -0.00001 0.00003 -0.00005 -0.00002 2.10785 A29 2.02239 -0.00000 0.00002 -0.00002 -0.00000 2.02238 A30 1.92966 0.00001 -0.00001 0.00005 0.00004 1.92970 A31 1.93303 -0.00000 -0.00001 -0.00000 -0.00001 1.93302 A32 1.91508 -0.00000 0.00001 -0.00004 -0.00003 1.91505 A33 1.90043 -0.00000 -0.00000 0.00000 0.00000 1.90043 A34 1.89584 -0.00000 0.00000 -0.00001 -0.00001 1.89583 A35 1.88893 0.00000 0.00001 -0.00001 0.00000 1.88893 A36 1.97685 0.00000 0.00002 -0.00000 0.00001 1.97686 A37 2.10245 -0.00001 0.00002 -0.00002 -0.00001 2.10244 A38 2.20331 0.00001 -0.00003 0.00002 -0.00001 2.20331 A39 2.08468 -0.00000 -0.00001 -0.00000 -0.00001 2.08467 A40 2.03258 -0.00000 0.00002 -0.00002 0.00001 2.03258 A41 2.16593 0.00001 -0.00001 0.00002 0.00000 2.16594 A42 2.13563 0.00000 -0.00001 0.00001 0.00000 2.13563 A43 2.06111 0.00001 0.00001 0.00002 0.00003 2.06114 A44 2.08641 -0.00001 -0.00001 -0.00003 -0.00004 2.08637 A45 1.99612 0.00000 0.00000 0.00001 0.00001 1.99613 A46 2.07992 -0.00000 -0.00003 0.00002 -0.00001 2.07992 A47 2.20713 0.00000 0.00003 -0.00002 0.00000 2.20713 A48 2.04374 0.00000 -0.00001 0.00003 0.00002 2.04376 A49 2.11367 -0.00000 0.00001 -0.00001 -0.00000 2.11367 A50 2.12577 -0.00000 0.00000 -0.00002 -0.00001 2.12576 A51 2.06559 0.00000 -0.00001 0.00002 0.00001 2.06560 A52 2.11979 -0.00000 -0.00000 -0.00000 -0.00001 2.11978 A53 2.09780 0.00000 0.00002 -0.00002 -0.00000 2.09780 A54 1.92733 0.00001 0.00003 0.00001 0.00004 1.92737 A55 2.14727 -0.00001 0.00001 -0.00007 -0.00006 2.14721 A56 2.20858 0.00000 -0.00004 0.00006 0.00002 2.20860 A57 1.92708 0.00001 -0.00001 0.00003 0.00002 1.92710 A58 2.10306 -0.00001 0.00000 -0.00005 -0.00005 2.10301 A59 2.25305 0.00000 0.00001 0.00002 0.00003 2.25307 A60 2.06648 0.00001 -0.00002 0.00004 0.00002 2.06650 A61 2.08362 0.00000 -0.00000 0.00001 0.00001 2.08363 A62 2.13308 -0.00001 0.00003 -0.00006 -0.00003 2.13305 A63 2.12336 0.00001 0.00003 -0.00000 0.00003 2.12338 A64 2.09161 -0.00001 -0.00002 0.00000 -0.00002 2.09159 A65 2.06822 -0.00000 -0.00001 0.00000 -0.00001 2.06821 A66 1.99843 -0.00000 0.00005 -0.00005 0.00001 1.99844 A67 2.12636 0.00000 -0.00002 0.00001 -0.00001 2.12635 A68 2.15839 0.00000 -0.00003 0.00003 0.00000 2.15839 A69 2.11224 0.00000 0.00000 0.00000 0.00001 2.11225 A70 2.10038 0.00000 -0.00000 0.00002 0.00002 2.10039 A71 2.07054 -0.00000 -0.00000 -0.00002 -0.00002 2.07052 A72 2.11062 0.00001 -0.00000 0.00001 0.00001 2.11063 A73 2.07656 -0.00000 -0.00001 0.00000 -0.00000 2.07655 A74 2.09601 -0.00001 0.00001 -0.00002 -0.00001 2.09600 A75 2.09359 -0.00001 0.00001 -0.00003 -0.00002 2.09357 A76 2.09857 0.00000 0.00001 0.00000 0.00001 2.09857 A77 2.09102 0.00000 -0.00002 0.00003 0.00001 2.09104 A78 2.09485 -0.00000 0.00002 -0.00003 -0.00001 2.09484 A79 2.09774 0.00000 -0.00001 0.00001 0.00001 2.09774 A80 2.09059 0.00000 -0.00001 0.00002 0.00001 2.09060 A81 2.08684 0.00000 -0.00002 0.00004 0.00002 2.08686 A82 2.09679 -0.00001 0.00001 -0.00003 -0.00002 2.09677 A83 2.09956 0.00000 0.00001 -0.00002 -0.00000 2.09956 A84 3.14025 0.00002 0.00010 0.00024 0.00034 3.14059 A85 3.14139 -0.00002 0.00009 -0.00074 -0.00065 3.14074 D1 0.00889 -0.00000 0.00000 -0.00000 -0.00000 0.00889 D2 3.11639 -0.00000 0.00006 -0.00012 -0.00006 3.11633 D3 -0.00634 0.00000 -0.00001 0.00005 0.00004 -0.00630 D4 3.13215 0.00000 0.00002 0.00004 0.00006 3.13222 D5 -2.75782 0.00000 -0.00051 0.00008 -0.00043 -2.75826 D6 -0.67748 0.00000 -0.00050 0.00007 -0.00043 -0.67791 D7 1.45140 -0.00000 -0.00050 0.00010 -0.00040 1.45100 D8 3.13896 -0.00000 0.00019 0.00005 0.00025 3.13921 D9 -0.00208 -0.00001 -0.00003 -0.00002 -0.00005 -0.00213 D10 -1.01395 0.00000 0.00043 -0.00013 0.00030 -1.01365 D11 1.07597 -0.00000 0.00046 -0.00015 0.00031 1.07628 D12 3.12638 -0.00000 0.00047 -0.00017 0.00030 3.12668 D13 2.12696 0.00000 0.00071 -0.00004 0.00067 2.12763 D14 -2.06630 0.00000 0.00074 -0.00006 0.00068 -2.06562 D15 -0.01589 0.00000 0.00075 -0.00008 0.00067 -0.01522 D16 -0.00154 0.00000 0.00005 -0.00006 -0.00001 -0.00155 D17 -3.13792 0.00000 -0.00004 0.00004 -0.00000 -3.13792 D18 3.14068 -0.00000 -0.00020 -0.00015 -0.00035 3.14033 D19 0.00429 0.00000 -0.00030 -0.00004 -0.00034 0.00395 D20 -0.00883 0.00000 0.00000 -0.00004 -0.00004 -0.00888 D21 -3.11399 0.00000 -0.00006 0.00008 0.00002 -3.11397 D22 0.00386 0.00000 -0.00001 0.00009 0.00008 0.00394 D23 -3.13447 0.00000 -0.00002 0.00005 0.00003 -3.13444 D24 0.00511 0.00001 0.00000 0.00010 0.00010 0.00521 D25 -3.14031 -0.00000 0.00002 -0.00003 -0.00001 -3.14032 D26 0.00434 0.00000 -0.00005 0.00011 0.00007 0.00441 D27 3.14050 0.00000 0.00005 0.00001 0.00006 3.14056 D28 -0.00603 -0.00001 0.00003 -0.00013 -0.00010 -0.00613 D29 3.13947 0.00000 0.00001 -0.00000 0.00001 3.13948 D30 -0.90014 0.00000 0.00003 0.00002 0.00005 -0.90009 D31 1.28181 0.00000 0.00000 0.00002 0.00002 1.28182 D32 -2.95848 0.00000 0.00002 0.00003 0.00005 -2.95843 D33 -2.96792 -0.00000 0.00007 -0.00008 -0.00001 -2.96793 D34 -0.78597 -0.00001 0.00004 -0.00008 -0.00004 -0.78601 D35 1.25692 -0.00000 0.00006 -0.00007 -0.00001 1.25692 D36 1.18686 0.00000 0.00005 -0.00002 0.00003 1.18689 D37 -2.91437 -0.00000 0.00002 -0.00002 -0.00000 -2.91437 D38 -0.87148 0.00000 0.00004 -0.00000 0.00003 -0.87144 D39 1.14869 -0.00000 0.00022 -0.00008 0.00014 1.14883 D40 -0.93765 -0.00000 0.00017 -0.00007 0.00010 -0.93754 D41 -3.03252 0.00000 0.00015 -0.00003 0.00012 -3.03239 D42 -3.08657 -0.00000 0.00016 -0.00001 0.00015 -3.08642 D43 1.11028 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0.00005 -0.00027 -0.00022 1.05533 D62 -1.02874 -0.00000 0.00003 -0.00023 -0.00020 -1.02894 D63 1.92209 -0.00000 -0.00019 0.00014 -0.00005 1.92204 D64 -1.25834 -0.00000 -0.00012 0.00001 -0.00012 -1.25845 D65 -2.16502 0.00000 -0.00023 0.00017 -0.00006 -2.16508 D66 0.93774 0.00000 -0.00017 0.00004 -0.00013 0.93761 D67 -0.11517 0.00000 -0.00022 0.00019 -0.00003 -0.11520 D68 2.98759 0.00000 -0.00015 0.00005 -0.00010 2.98749 D69 0.00983 0.00000 -0.00001 0.00003 0.00003 0.00986 D70 -3.13308 0.00000 -0.00001 0.00006 0.00005 -3.13303 D71 3.13926 0.00000 -0.00003 -0.00001 -0.00005 3.13921 D72 -0.00366 0.00000 -0.00004 0.00001 -0.00002 -0.00368 D73 3.13306 -0.00000 0.00001 -0.00004 -0.00004 3.13303 D74 0.00100 0.00000 0.00002 -0.00006 -0.00003 0.00097 D75 0.00330 0.00000 0.00003 0.00001 0.00004 0.00334 D76 -3.12876 0.00000 0.00005 -0.00001 0.00004 -3.12872 D77 -3.14110 -0.00000 0.00001 0.00001 0.00002 -3.14108 D78 0.00123 -0.00000 0.00000 0.00002 0.00002 0.00126 D79 0.00178 -0.00000 0.00001 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0.00000 -0.00000 0.00003 0.00003 3.14129 D98 -0.00092 0.00000 -0.00002 0.00002 0.00000 -0.00091 D99 -0.00220 -0.00000 -0.00000 0.00001 0.00000 -0.00219 D100 3.13881 -0.00000 -0.00002 -0.00000 -0.00002 3.13879 D101 -3.13570 -0.00000 -0.00003 -0.00003 -0.00006 -3.13576 D102 0.01402 -0.00000 -0.00004 -0.00006 -0.00010 0.01391 D103 0.00480 0.00000 -0.00002 0.00001 -0.00001 0.00479 D104 -3.12867 -0.00000 -0.00003 -0.00002 -0.00005 -3.12872 D105 3.13653 0.00000 0.00002 0.00003 0.00005 3.13658 D106 -0.00405 0.00000 0.00003 0.00005 0.00007 -0.00398 D107 -0.00399 -0.00000 0.00002 -0.00001 0.00000 -0.00399 D108 3.13861 0.00000 0.00002 0.00001 0.00003 3.13863 D109 -0.00246 -0.00000 0.00001 -0.00001 -0.00000 -0.00246 D110 -3.13988 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D111 3.13115 0.00000 0.00002 0.00002 0.00004 3.13119 D112 -0.00628 0.00000 0.00001 0.00003 0.00004 -0.00624 D113 0.00085 0.00000 -0.00000 0.00002 0.00002 0.00086 D114 -3.13987 -0.00000 -0.00001 0.00000 -0.00001 -3.13988 D115 3.14142 0.00000 -0.00000 -0.00000 -0.00000 3.14142 D116 0.00071 -0.00000 -0.00001 -0.00002 -0.00003 0.00068 D117 -0.00079 0.00000 0.00000 0.00002 0.00002 -0.00076 D118 -3.14145 0.00000 -0.00000 0.00004 0.00004 -3.14141 D119 3.13666 0.00000 0.00001 0.00001 0.00002 3.13668 D120 -0.00401 0.00000 0.00001 0.00002 0.00003 -0.00397 D121 0.00159 -0.00000 -0.00001 -0.00002 -0.00003 0.00156 D122 -3.14094 -0.00000 -0.00000 -0.00004 -0.00004 -3.14098 D123 -3.14088 -0.00000 -0.00000 -0.00000 -0.00001 -3.14089 D124 -0.00022 -0.00000 -0.00000 -0.00002 -0.00002 -0.00024 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002906 0.001800 NO RMS Displacement 0.000497 0.001200 YES Predicted change in Energy=-3.377597D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.737857 -1.716851 2.556730 2 9 0 -3.573730 -1.102438 1.767034 3 9 0 -7.065441 -1.199352 -1.365176 4 8 0 -0.921927 0.281489 -1.322625 5 7 0 -2.124012 2.079873 0.693403 6 7 0 1.557192 -1.019255 0.223980 7 7 0 -1.815578 2.802959 -0.417060 8 7 0 -3.439867 3.834104 0.760196 9 7 0 8.697336 0.943211 -1.606954 10 6 0 -1.584449 -0.207441 -0.170074 11 6 0 -0.889426 -1.562026 0.225878 12 6 0 -1.432554 0.827569 0.978886 13 6 0 -3.073993 -0.471800 -0.477981 14 6 0 -0.802717 -2.524720 -0.971761 15 6 0 0.477997 -1.379281 0.844179 16 6 0 -3.990205 -0.905400 0.480718 17 6 0 -3.579617 -0.297266 -1.770806 18 6 0 2.660690 -0.973219 1.055288 19 6 0 -5.326913 -1.156548 0.219595 20 6 0 -4.914713 -0.535698 -2.087627 21 6 0 -3.095302 2.714534 1.377723 22 6 0 2.402775 -1.318285 2.358603 23 6 0 -5.763294 -0.961661 -1.080481 24 6 0 3.964438 -0.570681 0.497201 25 6 0 -2.633827 3.840813 -0.331944 26 6 0 5.143782 -0.635357 1.257802 27 6 0 4.045088 -0.107756 -0.825915 28 6 0 6.361402 -0.247066 0.722005 29 6 0 5.259263 0.282490 -1.372114 30 6 0 6.428918 0.216859 -0.601308 31 6 0 7.682487 0.618059 -1.157840 32 1 0 -1.522523 -2.018323 0.989365 33 1 0 -0.372402 1.046942 1.109032 34 1 0 -1.832767 0.443318 1.914612 35 1 0 -0.159412 -2.112785 -1.747837 36 1 0 -1.792661 -2.707431 -1.393586 37 1 0 -0.388164 -3.481220 -0.646503 38 1 0 -1.076657 1.241660 -1.381761 39 1 0 -2.897515 0.026357 -2.545013 40 1 0 -5.996065 -1.489556 1.001540 41 1 0 -5.290089 -0.396509 -3.093104 42 1 0 -3.507871 2.336527 2.300345 43 1 0 3.078490 -1.358249 3.197732 44 1 0 -2.642838 4.621132 -1.077354 45 1 0 5.117872 -0.999021 2.277488 46 1 0 3.142198 -0.057421 -1.419443 47 1 0 7.262895 -0.303655 1.319207 48 1 0 5.307452 0.639192 -2.393497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.426161 0.000000 3 F 8.748749 4.691713 0.000000 4 O 4.668794 4.300384 6.319610 0.000000 5 N 5.106602 3.658069 6.277642 2.956952 0.000000 6 N 2.568983 5.358572 8.769701 3.198429 4.834895 7 N 5.982653 4.807650 6.669219 2.824265 1.360557 8 N 7.175933 5.039950 6.557261 4.826929 2.193915 9 N 9.368324 12.889823 15.909562 9.646187 11.121385 10 C 3.886757 2.917301 5.696791 1.416461 2.503703 11 C 2.846908 3.129196 6.387969 2.407793 3.873785 12 C 3.697884 2.988434 6.429031 2.419896 1.458725 13 C 5.028898 2.384855 4.153084 2.431513 2.964058 14 C 3.933989 4.147578 6.413509 2.830570 5.071575 15 C 1.764741 4.164709 7.862384 3.068059 4.331159 16 C 5.227126 1.366340 3.598723 3.751677 3.527005 17 C 6.275617 3.628312 3.623433 2.756653 3.720471 18 C 2.550412 6.276247 10.025339 4.479276 5.687329 19 C 6.523617 2.339048 2.352830 4.883676 4.577936 20 C 7.410581 4.120418 2.363896 4.146729 4.728991 21 C 5.976649 3.866489 6.213212 4.234991 1.347032 22 C 1.723386 6.009589 10.174861 5.211944 5.900184 23 C 7.487629 3.594767 1.353933 5.004287 5.063790 24 C 3.995772 7.662847 11.203656 5.283420 6.643279 25 C 7.113390 5.452051 6.790437 4.071958 2.100514 26 C 4.719006 8.744855 12.500529 6.655226 7.778936 27 C 4.996924 8.109203 11.177041 5.006942 6.719512 28 C 6.095140 10.026494 13.621427 7.583321 8.798733 29 C 6.314767 9.475971 12.413469 6.181388 7.874623 30 C 6.789743 10.363520 13.589955 7.386433 8.848712 31 C 8.214483 11.756591 14.860934 8.612571 10.086200 32 H 2.767099 2.377196 6.077706 3.315893 4.152661 33 H 3.311654 3.911688 7.480930 2.607844 2.075531 34 H 3.418589 2.332830 6.390325 3.366826 2.062641 35 H 4.414878 5.003267 6.976678 2.548486 5.234280 36 H 4.794765 3.967080 5.484279 3.113978 5.232934 37 H 3.826437 4.650978 7.092915 3.860055 5.977815 38 H 5.249472 4.652427 6.467175 0.974355 2.471004 39 H 6.502497 4.508347 4.501776 2.337150 3.911850 40 H 6.914910 2.569736 2.613260 5.855358 5.275278 41 H 8.366604 5.202419 2.604259 4.761840 5.522152 42 H 5.875526 3.480695 6.212470 4.902673 2.136165 43 H 2.453170 6.809138 11.124060 6.255054 6.719998 44 H 8.050198 6.458821 7.315756 4.674848 3.140504 45 H 4.447223 8.707193 12.717793 7.147006 8.027066 46 H 4.934016 7.506623 10.271458 4.079381 6.063424 47 H 6.790044 10.875249 14.605115 8.620497 9.704991 48 H 7.137008 9.960858 12.550943 6.330868 8.175033 6 7 8 9 10 6 N 0.000000 7 N 5.137687 0.000000 8 N 6.986646 2.255550 0.000000 9 N 7.627926 10.742247 12.699305 0.000000 10 C 3.268673 3.029346 4.543354 10.445273 0.000000 11 C 2.506101 4.508240 5.992367 10.076779 1.573129 12 C 3.594332 2.448988 3.621655 10.455363 1.553843 13 C 4.715965 3.508756 4.495304 11.909702 1.543837 14 C 3.043910 5.451399 7.098513 10.133164 2.573634 15 C 1.295734 4.933797 6.521971 8.885919 2.579846 16 C 5.554501 4.391689 4.779527 12.990359 2.588115 17 C 5.557629 3.815214 4.847032 12.340551 2.559513 18 C 1.382354 6.038569 7.772660 6.870322 4.484321 19 C 6.885475 5.330338 5.362817 14.297721 3.880552 20 C 6.889333 4.852016 5.420372 13.700587 3.856867 21 C 6.076019 2.206074 1.324199 12.292770 3.635422 22 C 2.315394 6.517934 7.952263 7.775700 4.850375 23 C 7.436024 5.495176 5.637887 14.595051 4.342860 24 C 2.463880 6.754696 8.619457 5.396263 5.600656 25 C 6.441580 1.324355 1.357393 11.765075 4.185183 26 C 3.752305 7.941025 9.690341 4.829746 6.891374 27 C 2.850042 6.556435 8.606890 4.833008 5.668488 28 C 4.891292 8.801314 10.617074 3.506765 7.995869 29 C 4.236435 7.570883 9.635121 3.508853 6.965725 30 C 5.093407 8.642545 10.598635 2.585466 8.036171 31 C 6.489181 9.774241 11.735781 1.156436 9.355920 32 H 3.326950 5.030773 6.162761 10.952492 2.151145 33 H 2.962401 2.737757 4.159243 9.468236 2.163018 34 H 4.060687 3.317363 3.925924 11.114602 2.197968 35 H 2.833830 5.355221 7.239965 9.370215 2.854890 36 H 4.085092 5.596297 7.081225 11.109129 2.791108 37 H 3.256289 6.448338 8.050196 10.151077 3.517913 38 H 3.824566 1.978461 4.110171 9.781141 1.955999 39 H 5.348367 3.661733 5.071241 11.668810 2.723809 40 H 7.607724 6.157482 5.910478 15.120139 4.741186 41 H 7.633880 5.428632 6.014095 14.129811 4.723518 42 H 6.420859 3.235074 2.149284 12.890903 4.034142 43 H 3.357450 7.371179 8.682804 7.742943 5.865959 44 H 7.151761 2.103830 2.152036 11.933445 5.025780 45 H 4.110444 8.353944 9.944655 5.627941 7.179016 46 H 2.477541 5.810860 7.950998 5.647652 4.891280 47 H 5.853773 9.751120 11.488370 3.489229 8.972330 48 H 4.864780 7.702321 9.832031 3.493191 7.291001 11 12 13 14 15 11 C 0.000000 12 C 2.563625 0.000000 13 C 2.540933 2.550518 0.000000 14 C 1.539039 3.929321 3.101128 0.000000 15 C 1.511799 2.922078 3.897212 2.499980 0.000000 16 C 3.179769 3.129365 1.395190 3.859012 4.507937 17 C 3.580991 3.665506 1.399112 3.648452 4.947033 18 C 3.692958 4.472508 5.957258 4.302473 2.230157 19 C 4.455979 4.436133 2.455839 4.874380 5.842662 20 C 4.754850 4.836055 2.446078 4.702114 6.195841 21 C 4.947889 2.546456 3.687386 6.182703 5.460079 22 C 3.930205 4.606307 6.225571 4.777237 2.449892 23 C 5.081497 5.118364 2.799163 5.202144 6.544650 24 C 4.961489 5.595950 7.106354 5.357414 3.595761 25 C 5.704803 3.498710 4.337477 6.654498 6.190000 26 C 6.190572 6.742859 8.400685 6.625820 4.742790 27 C 5.250771 5.842662 7.136869 5.418874 4.138856 28 C 7.385781 7.871885 9.514049 7.705916 5.992602 29 C 6.615299 7.113700 8.414961 6.692406 5.525752 30 C 7.576729 8.041935 9.528629 7.742740 6.328550 31 C 8.952382 9.364480 10.832907 9.050435 7.739646 32 H 1.091756 2.847333 2.636644 2.149552 2.105122 33 H 2.802497 1.090406 3.481922 4.155917 2.584548 34 H 2.786237 1.087843 2.846503 4.266311 3.131665 35 H 2.175272 4.207325 3.577729 1.088956 2.768188 36 H 2.179554 4.272532 2.734628 1.091471 3.453616 37 H 2.166938 4.722108 4.037163 1.092034 2.718550 38 H 3.237316 2.422971 2.782465 3.798522 3.773738 39 H 3.772694 3.899476 2.133524 3.656678 4.985631 40 H 5.165720 5.118125 3.429769 5.651225 6.476913 41 H 5.633819 5.741084 3.428648 5.400545 7.052579 42 H 5.134041 2.886200 3.974172 6.454166 5.640461 43 H 4.961632 5.481843 7.221475 5.814559 3.507452 44 H 6.557768 4.481522 5.146173 7.379729 7.031136 45 H 6.372888 6.923214 8.658939 6.923782 4.871079 46 H 4.607050 5.240568 6.300721 4.674435 3.737548 47 H 8.321009 8.775324 10.493302 8.673855 6.886033 48 H 7.078685 7.538975 8.669032 7.026083 6.154707 16 17 18 19 20 16 C 0.000000 17 C 2.368073 0.000000 18 C 6.676012 6.883688 0.000000 19 C 1.384937 2.784440 8.033294 0.000000 20 C 2.754594 1.392734 8.213165 2.424590 0.000000 21 C 3.835282 4.383918 6.843606 4.615910 5.087526 22 C 6.675861 7.340539 1.372669 8.021820 8.598083 23 C 2.363124 2.384621 8.690521 1.385138 1.384152 24 C 7.961699 7.882346 1.474197 9.313942 9.247804 25 C 5.002671 4.482024 7.289118 5.703554 5.238197 26 C 9.170959 9.240371 2.514141 10.534940 10.600714 27 C 8.179820 7.685366 2.490886 9.488280 9.058316 28 C 10.375326 10.248925 3.785979 11.734406 11.624461 29 C 9.507719 8.866840 3.771162 10.801458 10.231870 30 C 10.535101 10.089738 4.284873 11.864219 11.465315 31 C 11.885182 11.315853 5.713891 13.201934 12.684050 32 H 2.754409 3.848664 4.312292 3.976001 4.813835 33 H 4.158715 4.515151 3.644666 5.494875 5.775462 34 H 2.920553 4.145148 4.789173 4.200204 5.145365 35 H 4.593387 3.872265 4.136314 5.611439 5.021509 36 H 3.404340 3.023971 5.369993 4.183124 3.865918 37 H 4.569483 4.646181 4.299032 5.526795 5.589507 38 H 4.070314 2.963858 4.981232 5.136187 4.288114 39 H 3.349207 1.081384 6.697385 3.865785 2.143408 40 H 2.153130 3.866093 8.672306 1.081710 3.409123 41 H 3.836779 2.164264 8.986471 3.398969 1.082250 42 H 3.748837 4.849359 7.110256 4.454213 5.429842 43 H 7.586415 8.375108 2.216500 8.919685 9.617843 44 H 5.897927 5.054608 7.998272 6.501379 5.724942 45 H 9.284084 9.619119 2.744482 10.646750 10.950875 46 H 7.429728 6.735264 2.682319 8.695998 8.098706 47 H 11.300328 11.274231 4.658138 12.666485 12.647312 48 H 9.853593 8.957940 4.636738 11.096966 10.294007 21 22 23 24 25 21 C 0.000000 22 C 6.888731 0.000000 23 C 5.164820 8.867873 0.000000 24 C 7.836319 2.542150 9.862592 0.000000 25 C 2.098673 7.695629 5.780799 7.980343 0.000000 26 C 8.894867 3.031712 11.159675 1.404830 9.113429 27 C 7.987898 3.782028 9.848772 1.404079 7.774517 28 C 9.931278 4.415506 12.278756 2.429135 9.936584 29 C 9.125525 4.963895 11.096383 2.428746 8.720349 30 C 10.043192 5.227577 12.258407 2.810800 9.764166 31 C 11.268764 6.632509 13.538484 4.239829 10.839492 32 H 5.002439 4.215784 4.835797 5.696020 6.108218 33 H 3.204254 3.854522 6.155499 4.668964 3.872489 34 H 2.653426 4.608708 5.137470 6.053498 4.151106 35 H 6.456902 4.904985 5.759683 4.942107 6.600970 36 H 6.226937 5.797442 4.348755 6.425338 6.686864 37 H 7.057865 4.636625 5.952188 5.359519 7.665124 38 H 3.722773 5.714026 5.187481 5.676947 3.206632 39 H 4.759546 7.344834 3.366560 7.529802 4.417837 40 H 5.121553 8.509492 2.160478 10.015503 6.441712 41 H 5.872306 9.473698 2.143355 9.928087 5.712674 42 H 1.079043 6.949588 5.234020 8.218187 3.155278 43 H 7.616804 1.078112 9.830439 2.949244 8.492316 44 H 3.141217 8.517083 6.395689 8.549284 1.079174 45 H 9.058493 2.735007 11.387587 2.164095 9.503787 46 H 7.376604 4.050946 8.957697 2.147799 7.052755 47 H 10.789121 5.072532 13.261715 3.409811 10.855783 48 H 9.441156 5.903501 11.262689 3.409341 8.807059 26 27 28 29 30 26 C 0.000000 27 C 2.413994 0.000000 28 C 1.385801 2.789404 0.000000 29 C 2.787873 1.387388 2.424969 0.000000 30 C 2.415395 2.416292 1.403902 1.402335 0.000000 31 C 3.721747 3.723930 2.455102 2.455715 1.429030 32 H 6.813537 6.159854 8.084869 7.540752 8.411402 33 H 5.768930 4.958989 6.867923 6.201300 7.062029 34 H 7.089935 6.508713 8.309232 7.818268 8.639246 35 H 6.272202 4.748463 7.218174 5.936374 7.081515 36 H 7.709578 6.415597 8.775982 7.659616 8.762051 37 H 6.505977 5.573704 7.608495 6.825353 7.755671 38 H 7.013155 5.325614 7.871903 6.408118 7.615312 39 H 8.919737 7.153531 9.822204 8.244653 9.528726 40 H 11.175487 10.299209 12.422918 11.638590 12.643621 41 H 11.307215 9.610883 12.261103 10.710354 11.996683 42 H 9.207067 8.532011 10.323209 9.724642 10.566568 43 H 2.924267 4.322937 4.259280 5.322714 5.304624 44 H 9.680655 8.194752 10.392949 9.019640 10.095593 45 H 1.082905 3.402401 2.128692 3.870640 3.388903 46 H 3.392343 1.081674 3.871051 2.144701 3.398103 47 H 2.145795 3.872235 1.082840 3.406071 2.157506 48 H 3.870819 2.146813 3.406261 1.082950 2.155920 31 32 33 34 35 31 C 0.000000 32 H 9.812911 0.000000 33 H 8.378777 3.276118 0.000000 34 H 10.000528 2.648020 1.773693 0.000000 35 H 8.324722 3.059292 4.265083 4.769414 0.000000 36 H 10.044546 2.495255 4.730280 4.568698 1.773866 37 H 9.066475 2.470405 4.856583 4.903895 1.771406 38 H 8.784169 4.055678 2.595754 3.474928 3.496806 39 H 10.686945 4.308496 4.557393 4.603889 3.564915 40 H 14.007418 4.504699 6.170166 4.680037 6.481821 41 H 13.155316 5.787174 6.627605 6.142932 5.574872 42 H 11.837918 4.962357 3.593525 2.557147 6.884499 43 H 6.638795 5.146058 4.696410 5.386324 5.959193 44 H 11.074449 7.043351 4.765501 5.202135 7.208508 45 H 4.581886 6.840548 5.974476 7.107982 6.730040 46 H 4.597710 5.604206 4.468246 6.009737 3.902946 47 H 2.676076 8.957257 7.756677 9.145684 8.232275 48 H 2.677328 8.071846 6.685411 8.341516 6.154418 36 37 38 39 40 36 H 0.000000 37 H 1.769038 0.000000 38 H 4.013493 4.829102 0.000000 39 H 3.165451 4.712141 2.479040 0.000000 40 H 4.988832 6.175056 6.110666 4.947427 0.000000 41 H 4.523353 6.287303 4.833767 2.490710 4.296424 42 H 6.482946 7.229292 4.546145 5.402491 4.745199 43 H 6.828515 5.594894 6.707946 8.402909 9.337454 44 H 7.384487 8.421241 3.737167 4.830201 7.273681 45 H 8.009428 6.710251 7.535446 9.410331 11.197690 46 H 5.601434 4.978282 4.414496 6.144270 9.561381 47 H 9.753998 8.514671 8.901200 10.875432 13.315678 48 H 7.912732 7.243606 6.491797 8.229217 11.992803 41 42 43 44 45 41 H 0.000000 42 H 6.303577 0.000000 43 H 10.513453 7.605052 0.000000 44 H 6.020624 4.168520 9.314664 0.000000 45 H 11.727402 9.248235 2.266049 10.152326 0.000000 46 H 8.603464 7.986941 4.797346 7.447988 4.296184 47 H 13.306184 11.132950 4.706407 11.319036 2.450093 48 H 10.670990 10.130302 6.341915 8.988615 4.953562 46 47 48 46 H 0.000000 47 H 4.953885 0.000000 48 H 2.474343 4.300801 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): 0.2704827 0.0618227 0.0587839 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 3074.9345960109 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.95D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-110302.chk" B after Tr= -0.000027 0.000033 0.000002 Rot= 1.000000 -0.000014 -0.000001 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42503088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1641 987. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2791. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2293 79. Error on total polarization charges = 0.01250 SCF Done: E(RB3LYP) = -1795.81507882 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009891 -0.000001427 0.000010906 2 9 -0.000000591 -0.000002629 0.000004408 3 9 0.000002094 0.000000718 -0.000000287 4 8 -0.000012102 0.000011830 0.000005831 5 7 -0.000005261 0.000008836 -0.000009973 6 7 -0.000007977 0.000005819 -0.000000291 7 7 0.000001555 0.000003777 0.000006608 8 7 -0.000010562 -0.000002971 0.000005477 9 7 0.000012877 -0.000009020 -0.000003337 10 6 -0.000001569 0.000000187 -0.000009615 11 6 0.000004030 -0.000001211 0.000008220 12 6 -0.000004519 -0.000005232 -0.000004196 13 6 0.000003269 -0.000003581 0.000025317 14 6 -0.000001589 0.000003493 0.000007949 15 6 -0.000002910 -0.000000745 -0.000022098 16 6 0.000007409 0.000004624 -0.000017744 17 6 -0.000004664 0.000001170 -0.000006279 18 6 0.000016439 0.000001046 0.000006671 19 6 -0.000007553 0.000000274 -0.000008751 20 6 0.000010804 0.000003363 -0.000003969 21 6 0.000002060 -0.000003916 0.000016090 22 6 -0.000007313 -0.000002047 -0.000007458 23 6 -0.000009230 -0.000007573 0.000014171 24 6 -0.000007939 -0.000002658 -0.000000805 25 6 0.000015110 -0.000007385 -0.000017842 26 6 -0.000006495 0.000001979 0.000002584 27 6 0.000002227 -0.000005038 0.000011869 28 6 0.000008657 0.000002271 -0.000007452 29 6 0.000000489 0.000003311 -0.000011348 30 6 0.000005674 -0.000012542 0.000008787 31 6 -0.000018122 0.000023762 -0.000000377 32 1 -0.000000112 -0.000000057 -0.000001866 33 1 -0.000000835 0.000003390 0.000000502 34 1 0.000002907 -0.000001053 -0.000000560 35 1 0.000000454 -0.000002114 -0.000002186 36 1 -0.000000760 -0.000000766 -0.000001169 37 1 0.000002177 -0.000001163 -0.000001339 38 1 0.000006656 -0.000005569 0.000003294 39 1 -0.000004639 -0.000000611 -0.000002149 40 1 0.000001526 -0.000000533 0.000001536 41 1 0.000001070 0.000000133 0.000000294 42 1 0.000001883 -0.000002773 0.000001754 43 1 -0.000002327 -0.000001875 0.000000866 44 1 -0.000001020 0.000000059 0.000000323 45 1 0.000001587 0.000002814 -0.000001317 46 1 -0.000000425 0.000002286 -0.000002380 47 1 -0.000002626 0.000000026 -0.000001094 48 1 0.000000293 -0.000000678 0.000002428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025317 RMS 0.000007056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021853 RMS 0.000003977 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -2.24D-08 DEPred=-3.38D-08 R= 6.62D-01 Trust test= 6.62D-01 RLast= 2.41D-03 DXMaxT set to 2.79D-01 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00151 0.00250 0.00396 0.00638 0.00745 Eigenvalues --- 0.00889 0.00991 0.01186 0.01477 0.01537 Eigenvalues --- 0.01616 0.01729 0.01759 0.01926 0.02039 Eigenvalues --- 0.02049 0.02111 0.02118 0.02133 0.02140 Eigenvalues --- 0.02153 0.02156 0.02163 0.02186 0.02194 Eigenvalues --- 0.02226 0.02238 0.02280 0.02284 0.02290 Eigenvalues --- 0.02340 0.02433 0.02461 0.02480 0.02831 Eigenvalues --- 0.03223 0.03719 0.04753 0.04891 0.05175 Eigenvalues --- 0.05495 0.05520 0.05640 0.05889 0.05951 Eigenvalues --- 0.06695 0.08115 0.08354 0.09432 0.12897 Eigenvalues --- 0.14842 0.15734 0.15973 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16006 Eigenvalues --- 0.16011 0.16021 0.16076 0.16173 0.17049 Eigenvalues --- 0.17781 0.19200 0.19356 0.21572 0.22062 Eigenvalues --- 0.22452 0.22731 0.22844 0.23656 0.24044 Eigenvalues --- 0.24191 0.24621 0.24702 0.24949 0.24983 Eigenvalues --- 0.24999 0.25055 0.25400 0.25720 0.25973 Eigenvalues --- 0.26179 0.27002 0.27645 0.28590 0.29222 Eigenvalues --- 0.31009 0.31871 0.32421 0.32976 0.34572 Eigenvalues --- 0.34684 0.34732 0.34797 0.34987 0.35223 Eigenvalues --- 0.35313 0.35592 0.35631 0.35645 0.35714 Eigenvalues --- 0.35785 0.35796 0.35848 0.36106 0.36247 Eigenvalues --- 0.36394 0.38817 0.41073 0.41335 0.41482 Eigenvalues --- 0.42149 0.42735 0.43654 0.45033 0.45418 Eigenvalues --- 0.45683 0.46452 0.46984 0.47075 0.47417 Eigenvalues --- 0.47532 0.48120 0.48672 0.48858 0.50455 Eigenvalues --- 0.51038 0.51882 0.53036 0.54568 0.60238 Eigenvalues --- 0.62074 0.65549 1.30072 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.52679587D-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: 1.03902 0.23795 -0.27696 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022933 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33488 0.00001 0.00001 0.00004 0.00005 3.33493 R2 3.25673 -0.00001 -0.00000 -0.00003 -0.00003 3.25670 R3 2.58201 0.00000 0.00000 0.00001 0.00001 2.58201 R4 2.55856 -0.00000 -0.00002 -0.00001 -0.00002 2.55854 R5 2.67672 -0.00001 -0.00001 -0.00001 -0.00002 2.67670 R6 1.84126 -0.00001 0.00000 -0.00001 -0.00001 1.84125 R7 2.57108 -0.00000 -0.00001 -0.00001 -0.00002 2.57106 R8 2.75659 -0.00000 0.00000 -0.00001 -0.00000 2.75659 R9 2.54552 -0.00000 0.00001 -0.00000 0.00001 2.54553 R10 2.44858 0.00000 -0.00000 0.00000 0.00000 2.44858 R11 2.61227 0.00001 -0.00000 0.00003 0.00002 2.61230 R12 2.50267 -0.00001 0.00000 -0.00001 -0.00001 2.50266 R13 2.50237 0.00000 -0.00001 0.00001 0.00001 2.50238 R14 2.56510 0.00002 -0.00000 0.00003 0.00003 2.56513 R15 2.18535 0.00001 0.00000 0.00001 0.00001 2.18536 R16 2.97278 0.00000 -0.00000 0.00002 0.00002 2.97280 R17 2.93634 -0.00001 0.00001 -0.00002 -0.00001 2.93633 R18 2.91743 -0.00000 -0.00000 -0.00001 -0.00001 2.91742 R19 2.90836 -0.00000 -0.00001 -0.00001 -0.00001 2.90835 R20 2.85689 -0.00000 -0.00000 -0.00001 -0.00001 2.85688 R21 2.06312 -0.00000 -0.00000 -0.00001 -0.00001 2.06311 R22 2.06057 -0.00000 -0.00000 -0.00000 -0.00000 2.06057 R23 2.05572 -0.00000 -0.00000 -0.00000 -0.00000 2.05572 R24 2.63653 -0.00001 -0.00000 -0.00002 -0.00002 2.63650 R25 2.64394 0.00001 0.00000 0.00002 0.00002 2.64396 R26 2.05783 0.00000 0.00000 0.00000 0.00001 2.05783 R27 2.06258 0.00000 -0.00000 0.00000 -0.00000 2.06258 R28 2.06365 0.00000 -0.00000 0.00000 0.00000 2.06365 R29 2.61715 0.00001 -0.00000 0.00001 0.00000 2.61716 R30 2.63189 -0.00001 -0.00000 -0.00001 -0.00002 2.63187 R31 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R32 2.59397 -0.00000 0.00000 -0.00001 -0.00001 2.59396 R33 2.78583 -0.00000 0.00000 -0.00001 -0.00001 2.78582 R34 2.61753 -0.00001 0.00001 -0.00001 -0.00000 2.61753 R35 2.04413 0.00000 0.00000 0.00000 0.00000 2.04414 R36 2.61567 0.00001 0.00000 0.00002 0.00002 2.61569 R37 2.04516 -0.00000 0.00000 0.00000 0.00000 2.04516 R38 2.03910 0.00000 -0.00000 -0.00000 -0.00000 2.03909 R39 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03733 R40 2.65474 0.00000 0.00000 0.00001 0.00001 2.65475 R41 2.65333 -0.00000 0.00000 -0.00001 -0.00000 2.65332 R42 2.03934 0.00000 -0.00000 0.00000 -0.00000 2.03934 R43 2.61879 0.00001 0.00000 0.00002 0.00002 2.61880 R44 2.04639 -0.00000 -0.00000 -0.00001 -0.00001 2.04638 R45 2.62178 0.00000 -0.00000 0.00000 0.00000 2.62178 R46 2.04407 0.00000 -0.00000 0.00000 0.00000 2.04407 R47 2.65299 -0.00000 0.00000 -0.00001 -0.00001 2.65299 R48 2.04627 -0.00000 -0.00000 -0.00001 -0.00001 2.04626 R49 2.65003 0.00000 0.00000 0.00001 0.00001 2.65004 R50 2.04648 -0.00000 -0.00000 -0.00001 -0.00001 2.04647 R51 2.70048 0.00000 -0.00000 -0.00001 -0.00001 2.70047 A1 1.55725 0.00000 -0.00001 -0.00000 -0.00001 1.55724 A2 1.89153 0.00000 -0.00002 0.00002 -0.00000 1.89153 A3 2.10428 -0.00001 0.00002 -0.00002 0.00000 2.10428 A4 1.90466 0.00001 -0.00001 0.00002 0.00001 1.90467 A5 2.27425 -0.00000 -0.00001 0.00000 -0.00001 2.27424 A6 1.96739 0.00000 -0.00000 -0.00000 -0.00001 1.96738 A7 1.79668 0.00000 -0.00000 0.00001 0.00001 1.79669 A8 1.79761 0.00000 -0.00002 0.00002 -0.00001 1.79761 A9 1.87065 0.00000 -0.00001 0.00003 0.00002 1.87066 A10 1.90289 -0.00001 0.00002 -0.00003 -0.00001 1.90288 A11 1.92635 0.00000 0.00001 -0.00001 -0.00001 1.92634 A12 1.92225 0.00000 -0.00001 -0.00001 -0.00001 1.92223 A13 1.90607 -0.00000 -0.00001 0.00003 0.00002 1.90609 A14 1.93462 0.00000 0.00000 -0.00001 -0.00001 1.93461 A15 1.94727 0.00000 -0.00001 0.00002 0.00002 1.94729 A16 1.98065 0.00000 -0.00001 0.00001 -0.00000 1.98064 A17 1.85428 -0.00000 -0.00001 -0.00001 -0.00002 1.85426 A18 1.92081 -0.00000 -0.00001 -0.00000 -0.00001 1.92080 A19 1.89171 -0.00000 0.00001 -0.00003 -0.00001 1.89169 A20 1.86400 0.00000 0.00002 0.00001 0.00003 1.86403 A21 1.96145 -0.00001 0.00001 -0.00004 -0.00003 1.96141 A22 1.88757 -0.00000 0.00002 -0.00003 -0.00001 1.88756 A23 1.87255 0.00001 -0.00002 0.00004 0.00003 1.87257 A24 1.89368 0.00000 -0.00001 0.00001 0.00000 1.89369 A25 1.94420 0.00000 -0.00000 0.00002 0.00002 1.94422 A26 1.90296 -0.00000 -0.00000 -0.00001 -0.00001 1.90295 A27 2.15288 0.00001 0.00000 0.00004 0.00004 2.15293 A28 2.10785 -0.00001 -0.00000 -0.00002 -0.00002 2.10783 A29 2.02238 -0.00001 0.00000 -0.00002 -0.00002 2.02236 A30 1.92970 0.00000 0.00000 0.00003 0.00003 1.92973 A31 1.93302 0.00000 -0.00000 0.00000 -0.00000 1.93302 A32 1.91505 0.00000 -0.00001 -0.00001 -0.00001 1.91504 A33 1.90043 -0.00000 0.00000 -0.00001 -0.00000 1.90042 A34 1.89583 -0.00000 0.00000 -0.00002 -0.00002 1.89582 A35 1.88893 -0.00000 0.00000 -0.00000 -0.00000 1.88892 A36 1.97686 -0.00000 0.00001 -0.00001 -0.00000 1.97686 A37 2.10244 -0.00001 0.00001 -0.00003 -0.00002 2.10242 A38 2.20331 0.00001 -0.00001 0.00004 0.00003 2.20333 A39 2.08467 0.00000 -0.00000 0.00000 -0.00000 2.08466 A40 2.03258 -0.00001 0.00000 -0.00002 -0.00001 2.03257 A41 2.16594 0.00001 -0.00000 0.00002 0.00002 2.16595 A42 2.13563 0.00000 -0.00000 0.00001 0.00001 2.13564 A43 2.06114 0.00000 0.00000 0.00003 0.00003 2.06117 A44 2.08637 -0.00001 -0.00000 -0.00004 -0.00004 2.08633 A45 1.99613 -0.00000 0.00000 -0.00000 -0.00000 1.99613 A46 2.07992 0.00000 -0.00000 0.00000 -0.00000 2.07992 A47 2.20713 0.00000 0.00000 0.00000 0.00000 2.20714 A48 2.04376 0.00000 0.00000 0.00001 0.00001 2.04377 A49 2.11367 -0.00000 0.00000 -0.00001 -0.00001 2.11365 A50 2.12576 0.00000 -0.00001 0.00001 -0.00000 2.12576 A51 2.06560 0.00000 0.00000 0.00001 0.00001 2.06561 A52 2.11978 -0.00000 0.00000 -0.00001 -0.00001 2.11977 A53 2.09780 0.00000 -0.00001 0.00000 -0.00000 2.09780 A54 1.92737 -0.00001 0.00002 -0.00002 -0.00000 1.92736 A55 2.14721 0.00000 -0.00002 -0.00001 -0.00003 2.14718 A56 2.20860 0.00001 -0.00000 0.00004 0.00003 2.20863 A57 1.92710 0.00000 0.00000 0.00002 0.00002 1.92712 A58 2.10301 -0.00001 -0.00001 -0.00003 -0.00004 2.10297 A59 2.25307 0.00000 0.00000 0.00001 0.00002 2.25309 A60 2.06650 0.00000 0.00000 0.00002 0.00002 2.06652 A61 2.08363 0.00000 0.00000 0.00000 0.00001 2.08363 A62 2.13305 -0.00000 -0.00001 -0.00002 -0.00003 2.13303 A63 2.12338 0.00000 0.00001 0.00001 0.00002 2.12340 A64 2.09159 -0.00000 -0.00001 -0.00000 -0.00001 2.09158 A65 2.06821 -0.00000 0.00000 -0.00001 -0.00001 2.06820 A66 1.99844 -0.00000 0.00002 -0.00002 -0.00001 1.99843 A67 2.12635 0.00000 -0.00001 0.00001 -0.00000 2.12635 A68 2.15839 0.00000 -0.00001 0.00001 0.00001 2.15840 A69 2.11225 0.00000 0.00000 0.00001 0.00001 2.11225 A70 2.10039 0.00000 0.00000 0.00001 0.00001 2.10041 A71 2.07052 -0.00000 -0.00000 -0.00001 -0.00002 2.07050 A72 2.11063 0.00000 0.00000 0.00002 0.00002 2.11065 A73 2.07655 -0.00000 -0.00000 0.00001 0.00000 2.07655 A74 2.09600 -0.00000 0.00000 -0.00002 -0.00002 2.09598 A75 2.09357 0.00000 -0.00000 -0.00001 -0.00001 2.09356 A76 2.09857 -0.00000 0.00000 -0.00001 -0.00000 2.09857 A77 2.09104 0.00000 -0.00000 0.00001 0.00001 2.09105 A78 2.09484 -0.00000 -0.00000 -0.00001 -0.00001 2.09483 A79 2.09774 0.00000 0.00000 0.00001 0.00001 2.09775 A80 2.09060 0.00000 0.00000 0.00001 0.00001 2.09061 A81 2.08686 -0.00000 0.00000 0.00001 0.00001 2.08687 A82 2.09677 0.00000 -0.00000 -0.00000 -0.00000 2.09677 A83 2.09956 -0.00000 -0.00000 -0.00001 -0.00001 2.09955 A84 3.14059 -0.00001 -0.00022 0.00007 -0.00015 3.14044 A85 3.14074 0.00002 0.00002 0.00043 0.00044 3.14119 D1 0.00889 -0.00000 0.00002 -0.00004 -0.00002 0.00887 D2 3.11633 0.00000 0.00001 -0.00003 -0.00002 3.11631 D3 -0.00630 0.00000 -0.00001 0.00003 0.00002 -0.00627 D4 3.13222 0.00000 0.00001 0.00003 0.00004 3.13226 D5 -2.75826 0.00000 -0.00017 0.00025 0.00008 -2.75817 D6 -0.67791 0.00000 -0.00017 0.00024 0.00007 -0.67784 D7 1.45100 0.00000 -0.00014 0.00020 0.00005 1.45105 D8 3.13921 -0.00000 0.00013 -0.00017 -0.00003 3.13918 D9 -0.00213 -0.00000 0.00005 -0.00015 -0.00011 -0.00224 D10 -1.01365 0.00000 0.00009 0.00002 0.00010 -1.01355 D11 1.07628 -0.00000 0.00009 -0.00001 0.00008 1.07636 D12 3.12668 0.00000 0.00010 -0.00001 0.00008 3.12677 D13 2.12763 0.00000 0.00020 0.00000 0.00020 2.12783 D14 -2.06562 -0.00000 0.00021 -0.00003 0.00018 -2.06545 D15 -0.01522 0.00000 0.00021 -0.00003 0.00018 -0.01504 D16 -0.00155 0.00000 -0.00002 0.00012 0.00009 -0.00145 D17 -3.13792 0.00000 -0.00003 0.00006 0.00003 -3.13790 D18 3.14033 0.00000 -0.00013 0.00013 0.00001 3.14034 D19 0.00395 0.00000 -0.00013 0.00007 -0.00006 0.00389 D20 -0.00888 0.00000 -0.00002 0.00003 0.00000 -0.00887 D21 -3.11397 0.00000 -0.00001 0.00002 0.00001 -3.11396 D22 0.00394 -0.00000 0.00001 0.00000 0.00002 0.00395 D23 -3.13444 -0.00000 0.00001 -0.00001 0.00001 -3.13444 D24 0.00521 0.00000 -0.00005 0.00014 0.00009 0.00530 D25 -3.14032 0.00000 -0.00000 0.00003 0.00003 -3.14029 D26 0.00441 -0.00000 -0.00001 -0.00003 -0.00004 0.00437 D27 3.14056 0.00000 -0.00000 0.00004 0.00003 3.14059 D28 -0.00613 0.00000 0.00004 -0.00008 -0.00004 -0.00617 D29 3.13948 0.00000 -0.00001 0.00004 0.00003 3.13950 D30 -0.90009 -0.00000 0.00001 -0.00010 -0.00009 -0.90018 D31 1.28182 -0.00000 -0.00001 -0.00008 -0.00009 1.28173 D32 -2.95843 -0.00000 0.00000 -0.00008 -0.00007 -2.95850 D33 -2.96793 0.00000 -0.00001 -0.00008 -0.00008 -2.96801 D34 -0.78601 0.00000 -0.00003 -0.00006 -0.00009 -0.78610 D35 1.25692 0.00000 -0.00001 -0.00005 -0.00007 1.25685 D36 1.18689 -0.00000 0.00000 -0.00008 -0.00008 1.18682 D37 -2.91437 -0.00000 -0.00002 -0.00006 -0.00008 -2.91445 D38 -0.87144 0.00000 -0.00000 -0.00006 -0.00006 -0.87150 D39 1.14883 -0.00000 0.00008 -0.00008 -0.00000 1.14883 D40 -0.93754 0.00000 0.00005 -0.00003 0.00003 -0.93752 D41 -3.03239 -0.00000 0.00006 -0.00004 0.00002 -3.03237 D42 -3.08642 -0.00000 0.00007 -0.00007 0.00000 -3.08641 D43 1.11039 0.00000 0.00005 -0.00001 0.00003 1.11043 D44 -0.98446 -0.00000 0.00005 -0.00003 0.00003 -0.98443 D45 -0.97507 -0.00000 0.00005 -0.00004 0.00001 -0.97505 D46 -3.06144 0.00000 0.00003 0.00002 0.00004 -3.06140 D47 1.12689 0.00000 0.00003 0.00000 0.00004 1.12693 D48 -3.09363 0.00000 0.00008 -0.00003 0.00005 -3.09359 D49 0.06078 0.00000 0.00010 -0.00003 0.00007 0.06085 D50 1.13733 -0.00000 0.00010 -0.00008 0.00002 1.13735 D51 -1.99144 -0.00000 0.00012 -0.00008 0.00004 -1.99140 D52 -0.98355 -0.00000 0.00011 -0.00008 0.00003 -0.98352 D53 2.17086 -0.00000 0.00014 -0.00008 0.00005 2.17091 D54 1.12778 0.00000 -0.00002 -0.00011 -0.00013 1.12765 D55 -0.98038 0.00000 -0.00003 -0.00012 -0.00015 -0.98053 D56 -3.06466 -0.00000 -0.00002 -0.00011 -0.00014 -3.06479 D57 -1.08708 -0.00000 -0.00000 -0.00013 -0.00014 -1.08722 D58 3.08794 -0.00000 -0.00001 -0.00014 -0.00015 3.08779 D59 1.00367 -0.00000 -0.00000 -0.00014 -0.00014 1.00353 D60 -3.11969 0.00000 -0.00003 -0.00012 -0.00015 -3.11984 D61 1.05533 -0.00000 -0.00003 -0.00014 -0.00017 1.05516 D62 -1.02894 -0.00000 -0.00003 -0.00013 -0.00016 -1.02910 D63 1.92204 0.00000 -0.00003 0.00014 0.00011 1.92216 D64 -1.25845 0.00000 -0.00005 0.00015 0.00010 -1.25835 D65 -2.16508 0.00000 -0.00005 0.00018 0.00013 -2.16496 D66 0.93761 0.00000 -0.00006 0.00018 0.00012 0.93772 D67 -0.11520 0.00000 -0.00003 0.00015 0.00012 -0.11508 D68 2.98749 0.00000 -0.00004 0.00015 0.00011 2.98760 D69 0.00986 -0.00000 0.00001 0.00000 0.00001 0.00988 D70 -3.13303 0.00000 0.00002 0.00000 0.00002 -3.13301 D71 3.13921 -0.00000 -0.00002 0.00001 -0.00001 3.13920 D72 -0.00368 -0.00000 -0.00001 0.00000 -0.00000 -0.00369 D73 3.13303 -0.00000 -0.00001 -0.00000 -0.00001 3.13301 D74 0.00097 0.00000 -0.00001 0.00001 -0.00001 0.00096 D75 0.00334 0.00000 0.00001 -0.00001 0.00001 0.00334 D76 -3.12872 0.00000 0.00001 0.00000 0.00001 -3.12871 D77 -3.14108 0.00000 0.00001 0.00000 0.00001 -3.14107 D78 0.00126 0.00000 0.00001 0.00000 0.00001 0.00127 D79 0.00178 0.00000 -0.00000 0.00000 0.00000 0.00178 D80 -3.13907 0.00000 -0.00000 0.00001 0.00001 -3.13906 D81 -0.00119 -0.00000 -0.00001 -0.00000 -0.00001 -0.00120 D82 -3.14087 -0.00000 -0.00000 0.00000 0.00000 -3.14087 D83 3.13073 0.00000 -0.00001 -0.00001 -0.00002 3.13071 D84 -0.00895 -0.00000 0.00000 -0.00001 -0.00001 -0.00895 D85 0.00290 0.00000 0.00000 -0.00003 -0.00003 0.00287 D86 -3.13527 -0.00000 -0.00002 -0.00003 -0.00005 -3.13532 D87 3.14101 0.00000 0.00000 -0.00002 -0.00002 3.14099 D88 0.00283 -0.00000 -0.00002 -0.00002 -0.00003 0.00280 D89 -3.02729 -0.00000 -0.00017 -0.00024 -0.00041 -3.02770 D90 0.11535 -0.00000 -0.00018 -0.00024 -0.00042 0.11493 D91 0.11794 -0.00000 -0.00017 -0.00025 -0.00042 0.11752 D92 -3.02260 -0.00000 -0.00018 -0.00025 -0.00043 -3.02303 D93 -3.14155 0.00000 -0.00001 0.00001 -0.00000 -3.14155 D94 0.00065 -0.00000 0.00001 -0.00001 -0.00001 0.00064 D95 -0.00071 0.00000 -0.00001 0.00001 -0.00000 -0.00071 D96 3.14149 -0.00000 0.00001 -0.00001 -0.00001 3.14148 D97 3.14129 -0.00000 0.00001 -0.00001 0.00000 3.14129 D98 -0.00091 0.00000 -0.00000 0.00001 0.00001 -0.00091 D99 -0.00219 -0.00000 0.00001 -0.00001 -0.00001 -0.00220 D100 3.13879 0.00000 -0.00001 0.00001 -0.00000 3.13879 D101 -3.13576 -0.00000 -0.00002 -0.00002 -0.00003 -3.13579 D102 0.01391 -0.00000 -0.00003 -0.00003 -0.00006 0.01385 D103 0.00479 -0.00000 -0.00000 -0.00001 -0.00002 0.00478 D104 -3.12872 -0.00000 -0.00001 -0.00003 -0.00005 -3.12877 D105 3.13658 0.00000 0.00001 0.00002 0.00003 3.13661 D106 -0.00398 0.00000 0.00002 0.00002 0.00004 -0.00394 D107 -0.00399 0.00000 0.00000 0.00001 0.00002 -0.00397 D108 3.13863 0.00000 0.00001 0.00002 0.00003 3.13866 D109 -0.00246 0.00000 0.00000 0.00001 0.00001 -0.00245 D110 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D111 3.13119 0.00000 0.00001 0.00003 0.00004 3.13123 D112 -0.00624 0.00000 0.00001 0.00002 0.00002 -0.00621 D113 0.00086 -0.00000 0.00000 -0.00001 -0.00001 0.00086 D114 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14142 -0.00000 -0.00000 -0.00001 -0.00002 3.14140 D116 0.00068 -0.00000 -0.00000 -0.00001 -0.00002 0.00066 D117 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D118 -3.14141 -0.00000 -0.00000 -0.00002 -0.00002 -3.14143 D119 3.13668 0.00000 0.00000 0.00001 0.00001 3.13669 D120 -0.00397 -0.00000 0.00000 -0.00001 -0.00000 -0.00397 D121 0.00156 0.00000 -0.00000 0.00000 0.00000 0.00156 D122 -3.14098 0.00000 -0.00000 0.00002 0.00002 -3.14096 D123 -3.14089 0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D124 -0.00024 0.00000 -0.00000 0.00002 0.00001 -0.00022 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001393 0.001800 YES RMS Displacement 0.000229 0.001200 YES Predicted change in Energy=-1.689463D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7647 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7234 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3663 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3539 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4165 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9744 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3606 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4587 -DE/DX = 0.0 ! ! R9 R(5,21) 1.347 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2957 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3824 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3244 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3242 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3574 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1564 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5731 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5538 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5438 -DE/DX = 0.0 ! ! R19 R(11,14) 1.539 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5118 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0918 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0904 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0878 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3952 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3991 -DE/DX = 0.0 ! ! R26 R(14,35) 1.089 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0915 -DE/DX = 0.0 ! ! R28 R(14,37) 1.092 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3849 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3927 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0814 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3727 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4742 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3851 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0817 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3842 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0823 -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) 1.4048 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4041 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0792 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3858 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0829 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3874 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0817 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4039 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0828 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4023 -DE/DX = 0.0 ! ! R50 R(29,48) 1.083 -DE/DX = 0.0 ! ! R51 R(30,31) 1.429 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.2238 -DE/DX = 0.0 ! ! A2 A(10,4,38) 108.3765 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.5661 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.1291 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.3048 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.7231 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.9424 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.9956 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.1802 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.0273 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.3714 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1366 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.2096 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.8455 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.5704 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.4826 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.2424 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.0544 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.3868 -DE/DX = 0.0 ! ! A20 A(15,11,32) 106.7994 -DE/DX = 0.0 ! ! A21 A(5,12,10) 112.3826 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.15 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.289 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.5001 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.3947 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.0314 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.3512 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.7712 -DE/DX = 0.0 ! ! A29 A(16,13,17) 115.8739 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.5636 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7539 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.7242 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8866 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6233 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.2275 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.2659 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.4612 -DE/DX = 0.0 ! ! A38 A(6,15,11) 126.2401 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.4426 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.4583 -DE/DX = 0.0 ! ! A41 A(13,16,19) 124.099 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.3627 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.0948 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.5402 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.3698 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.1704 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.4595 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.0988 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.1041 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7971 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.3503 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.4545 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.1951 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4299 -DE/DX = 0.0 ! ! A55 A(5,21,42) 123.0259 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.5435 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4146 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.4936 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0916 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.4019 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.3831 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.215 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.661 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.8391 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.4999 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.5019 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.8309 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.6668 -DE/DX = 0.0 ! ! A69 A(24,26,28) 121.0229 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3437 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.6318 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9302 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.9777 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.0921 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9527 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.2394 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.8075 -DE/DX = 0.0 ! ! A78 A(27,29,30) 120.0255 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.1919 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.7826 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.5683 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.136 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.2957 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9424 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9513 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.5093 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.5526 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3608 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.4627 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -158.0365 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -38.8414 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 83.1361 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 179.8635 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.1222 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.0779 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 61.6662 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.1458 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 121.9044 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -118.3515 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.8719 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.0885 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.7898 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) 179.9276 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 0.2263 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.5086 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.4173 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.2257 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.5903 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.2984 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.9272 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.2524 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.9407 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.3515 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8788 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -51.5714 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 73.4431 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -169.5056 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -170.0498 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -45.0352 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 72.0161 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 68.004 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -166.9814 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -49.9301 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 65.8231 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -53.7173 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -173.7434 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -176.8387 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 63.6209 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -56.4052 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -55.8672 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -175.4076 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.5662 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.2521 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 3.4825 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 65.1642 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.1012 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.3535 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.3811 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.617 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.1719 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.5919 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -62.2851 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 176.926 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 57.506 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.7449 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.4662 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9538 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.1249 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -72.104 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -124.0502 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.7209 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.6005 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.1705 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.5651 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.5095 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.8636 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.211 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.5092 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.0555 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1912 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.2625 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.9706 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.0721 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.102 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8553 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0684 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9586 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.3776 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.5126 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.1662 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.6379 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.9664 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.1623 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -173.4512 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 6.6093 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 6.7572 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -173.1823 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9976 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0371 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0405 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.9941 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9826 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0524 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1258 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8393 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.6656 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.7972 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.2747 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.2625 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.713 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.2282 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.2284 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.8304 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.141 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9022 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.4039 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.3573 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0494 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9016 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9899 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.0389 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0437 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9898 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.7185 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.2276 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0891 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9649 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9597 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0136 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.737857 -1.716851 2.556730 2 9 0 -3.573730 -1.102438 1.767034 3 9 0 -7.065441 -1.199352 -1.365176 4 8 0 -0.921927 0.281489 -1.322625 5 7 0 -2.124012 2.079873 0.693403 6 7 0 1.557192 -1.019255 0.223980 7 7 0 -1.815578 2.802959 -0.417060 8 7 0 -3.439867 3.834104 0.760196 9 7 0 8.697336 0.943211 -1.606954 10 6 0 -1.584449 -0.207441 -0.170074 11 6 0 -0.889426 -1.562026 0.225878 12 6 0 -1.432554 0.827569 0.978886 13 6 0 -3.073993 -0.471800 -0.477981 14 6 0 -0.802717 -2.524720 -0.971761 15 6 0 0.477997 -1.379281 0.844179 16 6 0 -3.990205 -0.905400 0.480718 17 6 0 -3.579617 -0.297266 -1.770806 18 6 0 2.660690 -0.973219 1.055288 19 6 0 -5.326913 -1.156548 0.219595 20 6 0 -4.914713 -0.535698 -2.087627 21 6 0 -3.095302 2.714534 1.377723 22 6 0 2.402775 -1.318285 2.358603 23 6 0 -5.763294 -0.961661 -1.080481 24 6 0 3.964438 -0.570681 0.497201 25 6 0 -2.633827 3.840813 -0.331944 26 6 0 5.143782 -0.635357 1.257802 27 6 0 4.045088 -0.107756 -0.825915 28 6 0 6.361402 -0.247066 0.722005 29 6 0 5.259263 0.282490 -1.372114 30 6 0 6.428918 0.216859 -0.601308 31 6 0 7.682487 0.618059 -1.157840 32 1 0 -1.522523 -2.018323 0.989365 33 1 0 -0.372402 1.046942 1.109032 34 1 0 -1.832767 0.443318 1.914612 35 1 0 -0.159412 -2.112785 -1.747837 36 1 0 -1.792661 -2.707431 -1.393586 37 1 0 -0.388164 -3.481220 -0.646503 38 1 0 -1.076657 1.241660 -1.381761 39 1 0 -2.897515 0.026357 -2.545013 40 1 0 -5.996065 -1.489556 1.001540 41 1 0 -5.290089 -0.396509 -3.093104 42 1 0 -3.507871 2.336527 2.300345 43 1 0 3.078490 -1.358249 3.197732 44 1 0 -2.642838 4.621132 -1.077354 45 1 0 5.117872 -0.999021 2.277488 46 1 0 3.142198 -0.057421 -1.419443 47 1 0 7.262895 -0.303655 1.319207 48 1 0 5.307452 0.639192 -2.393497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.426161 0.000000 3 F 8.748749 4.691713 0.000000 4 O 4.668794 4.300384 6.319610 0.000000 5 N 5.106602 3.658069 6.277642 2.956952 0.000000 6 N 2.568983 5.358572 8.769701 3.198429 4.834895 7 N 5.982653 4.807650 6.669219 2.824265 1.360557 8 N 7.175933 5.039950 6.557261 4.826929 2.193915 9 N 9.368324 12.889823 15.909562 9.646187 11.121385 10 C 3.886757 2.917301 5.696791 1.416461 2.503703 11 C 2.846908 3.129196 6.387969 2.407793 3.873785 12 C 3.697884 2.988434 6.429031 2.419896 1.458725 13 C 5.028898 2.384855 4.153084 2.431513 2.964058 14 C 3.933989 4.147578 6.413509 2.830570 5.071575 15 C 1.764741 4.164709 7.862384 3.068059 4.331159 16 C 5.227126 1.366340 3.598723 3.751677 3.527005 17 C 6.275617 3.628312 3.623433 2.756653 3.720471 18 C 2.550412 6.276247 10.025339 4.479276 5.687329 19 C 6.523617 2.339048 2.352830 4.883676 4.577936 20 C 7.410581 4.120418 2.363896 4.146729 4.728991 21 C 5.976649 3.866489 6.213212 4.234991 1.347032 22 C 1.723386 6.009589 10.174861 5.211944 5.900184 23 C 7.487629 3.594767 1.353933 5.004287 5.063790 24 C 3.995772 7.662847 11.203656 5.283420 6.643279 25 C 7.113390 5.452051 6.790437 4.071958 2.100514 26 C 4.719006 8.744855 12.500529 6.655226 7.778936 27 C 4.996924 8.109203 11.177041 5.006942 6.719512 28 C 6.095140 10.026494 13.621427 7.583321 8.798733 29 C 6.314767 9.475971 12.413469 6.181388 7.874623 30 C 6.789743 10.363520 13.589955 7.386433 8.848712 31 C 8.214483 11.756591 14.860934 8.612571 10.086200 32 H 2.767099 2.377196 6.077706 3.315893 4.152661 33 H 3.311654 3.911688 7.480930 2.607844 2.075531 34 H 3.418589 2.332830 6.390325 3.366826 2.062641 35 H 4.414878 5.003267 6.976678 2.548486 5.234280 36 H 4.794765 3.967080 5.484279 3.113978 5.232934 37 H 3.826437 4.650978 7.092915 3.860055 5.977815 38 H 5.249472 4.652427 6.467175 0.974355 2.471004 39 H 6.502497 4.508347 4.501776 2.337150 3.911850 40 H 6.914910 2.569736 2.613260 5.855358 5.275278 41 H 8.366604 5.202419 2.604259 4.761840 5.522152 42 H 5.875526 3.480695 6.212470 4.902673 2.136165 43 H 2.453170 6.809138 11.124060 6.255054 6.719998 44 H 8.050198 6.458821 7.315756 4.674848 3.140504 45 H 4.447223 8.707193 12.717793 7.147006 8.027066 46 H 4.934016 7.506623 10.271458 4.079381 6.063424 47 H 6.790044 10.875249 14.605115 8.620497 9.704991 48 H 7.137008 9.960858 12.550943 6.330868 8.175033 6 7 8 9 10 6 N 0.000000 7 N 5.137687 0.000000 8 N 6.986646 2.255550 0.000000 9 N 7.627926 10.742247 12.699305 0.000000 10 C 3.268673 3.029346 4.543354 10.445273 0.000000 11 C 2.506101 4.508240 5.992367 10.076779 1.573129 12 C 3.594332 2.448988 3.621655 10.455363 1.553843 13 C 4.715965 3.508756 4.495304 11.909702 1.543837 14 C 3.043910 5.451399 7.098513 10.133164 2.573634 15 C 1.295734 4.933797 6.521971 8.885919 2.579846 16 C 5.554501 4.391689 4.779527 12.990359 2.588115 17 C 5.557629 3.815214 4.847032 12.340551 2.559513 18 C 1.382354 6.038569 7.772660 6.870322 4.484321 19 C 6.885475 5.330338 5.362817 14.297721 3.880552 20 C 6.889333 4.852016 5.420372 13.700587 3.856867 21 C 6.076019 2.206074 1.324199 12.292770 3.635422 22 C 2.315394 6.517934 7.952263 7.775700 4.850375 23 C 7.436024 5.495176 5.637887 14.595051 4.342860 24 C 2.463880 6.754696 8.619457 5.396263 5.600656 25 C 6.441580 1.324355 1.357393 11.765075 4.185183 26 C 3.752305 7.941025 9.690341 4.829746 6.891374 27 C 2.850042 6.556435 8.606890 4.833008 5.668488 28 C 4.891292 8.801314 10.617074 3.506765 7.995869 29 C 4.236435 7.570883 9.635121 3.508853 6.965725 30 C 5.093407 8.642545 10.598635 2.585466 8.036171 31 C 6.489181 9.774241 11.735781 1.156436 9.355920 32 H 3.326950 5.030773 6.162761 10.952492 2.151145 33 H 2.962401 2.737757 4.159243 9.468236 2.163018 34 H 4.060687 3.317363 3.925924 11.114602 2.197968 35 H 2.833830 5.355221 7.239965 9.370215 2.854890 36 H 4.085092 5.596297 7.081225 11.109129 2.791108 37 H 3.256289 6.448338 8.050196 10.151077 3.517913 38 H 3.824566 1.978461 4.110171 9.781141 1.955999 39 H 5.348367 3.661733 5.071241 11.668810 2.723809 40 H 7.607724 6.157482 5.910478 15.120139 4.741186 41 H 7.633880 5.428632 6.014095 14.129811 4.723518 42 H 6.420859 3.235074 2.149284 12.890903 4.034142 43 H 3.357450 7.371179 8.682804 7.742943 5.865959 44 H 7.151761 2.103830 2.152036 11.933445 5.025780 45 H 4.110444 8.353944 9.944655 5.627941 7.179016 46 H 2.477541 5.810860 7.950998 5.647652 4.891280 47 H 5.853773 9.751120 11.488370 3.489229 8.972330 48 H 4.864780 7.702321 9.832031 3.493191 7.291001 11 12 13 14 15 11 C 0.000000 12 C 2.563625 0.000000 13 C 2.540933 2.550518 0.000000 14 C 1.539039 3.929321 3.101128 0.000000 15 C 1.511799 2.922078 3.897212 2.499980 0.000000 16 C 3.179769 3.129365 1.395190 3.859012 4.507937 17 C 3.580991 3.665506 1.399112 3.648452 4.947033 18 C 3.692958 4.472508 5.957258 4.302473 2.230157 19 C 4.455979 4.436133 2.455839 4.874380 5.842662 20 C 4.754850 4.836055 2.446078 4.702114 6.195841 21 C 4.947889 2.546456 3.687386 6.182703 5.460079 22 C 3.930205 4.606307 6.225571 4.777237 2.449892 23 C 5.081497 5.118364 2.799163 5.202144 6.544650 24 C 4.961489 5.595950 7.106354 5.357414 3.595761 25 C 5.704803 3.498710 4.337477 6.654498 6.190000 26 C 6.190572 6.742859 8.400685 6.625820 4.742790 27 C 5.250771 5.842662 7.136869 5.418874 4.138856 28 C 7.385781 7.871885 9.514049 7.705916 5.992602 29 C 6.615299 7.113700 8.414961 6.692406 5.525752 30 C 7.576729 8.041935 9.528629 7.742740 6.328550 31 C 8.952382 9.364480 10.832907 9.050435 7.739646 32 H 1.091756 2.847333 2.636644 2.149552 2.105122 33 H 2.802497 1.090406 3.481922 4.155917 2.584548 34 H 2.786237 1.087843 2.846503 4.266311 3.131665 35 H 2.175272 4.207325 3.577729 1.088956 2.768188 36 H 2.179554 4.272532 2.734628 1.091471 3.453616 37 H 2.166938 4.722108 4.037163 1.092034 2.718550 38 H 3.237316 2.422971 2.782465 3.798522 3.773738 39 H 3.772694 3.899476 2.133524 3.656678 4.985631 40 H 5.165720 5.118125 3.429769 5.651225 6.476913 41 H 5.633819 5.741084 3.428648 5.400545 7.052579 42 H 5.134041 2.886200 3.974172 6.454166 5.640461 43 H 4.961632 5.481843 7.221475 5.814559 3.507452 44 H 6.557768 4.481522 5.146173 7.379729 7.031136 45 H 6.372888 6.923214 8.658939 6.923782 4.871079 46 H 4.607050 5.240568 6.300721 4.674435 3.737548 47 H 8.321009 8.775324 10.493302 8.673855 6.886033 48 H 7.078685 7.538975 8.669032 7.026083 6.154707 16 17 18 19 20 16 C 0.000000 17 C 2.368073 0.000000 18 C 6.676012 6.883688 0.000000 19 C 1.384937 2.784440 8.033294 0.000000 20 C 2.754594 1.392734 8.213165 2.424590 0.000000 21 C 3.835282 4.383918 6.843606 4.615910 5.087526 22 C 6.675861 7.340539 1.372669 8.021820 8.598083 23 C 2.363124 2.384621 8.690521 1.385138 1.384152 24 C 7.961699 7.882346 1.474197 9.313942 9.247804 25 C 5.002671 4.482024 7.289118 5.703554 5.238197 26 C 9.170959 9.240371 2.514141 10.534940 10.600714 27 C 8.179820 7.685366 2.490886 9.488280 9.058316 28 C 10.375326 10.248925 3.785979 11.734406 11.624461 29 C 9.507719 8.866840 3.771162 10.801458 10.231870 30 C 10.535101 10.089738 4.284873 11.864219 11.465315 31 C 11.885182 11.315853 5.713891 13.201934 12.684050 32 H 2.754409 3.848664 4.312292 3.976001 4.813835 33 H 4.158715 4.515151 3.644666 5.494875 5.775462 34 H 2.920553 4.145148 4.789173 4.200204 5.145365 35 H 4.593387 3.872265 4.136314 5.611439 5.021509 36 H 3.404340 3.023971 5.369993 4.183124 3.865918 37 H 4.569483 4.646181 4.299032 5.526795 5.589507 38 H 4.070314 2.963858 4.981232 5.136187 4.288114 39 H 3.349207 1.081384 6.697385 3.865785 2.143408 40 H 2.153130 3.866093 8.672306 1.081710 3.409123 41 H 3.836779 2.164264 8.986471 3.398969 1.082250 42 H 3.748837 4.849359 7.110256 4.454213 5.429842 43 H 7.586415 8.375108 2.216500 8.919685 9.617843 44 H 5.897927 5.054608 7.998272 6.501379 5.724942 45 H 9.284084 9.619119 2.744482 10.646750 10.950875 46 H 7.429728 6.735264 2.682319 8.695998 8.098706 47 H 11.300328 11.274231 4.658138 12.666485 12.647312 48 H 9.853593 8.957940 4.636738 11.096966 10.294007 21 22 23 24 25 21 C 0.000000 22 C 6.888731 0.000000 23 C 5.164820 8.867873 0.000000 24 C 7.836319 2.542150 9.862592 0.000000 25 C 2.098673 7.695629 5.780799 7.980343 0.000000 26 C 8.894867 3.031712 11.159675 1.404830 9.113429 27 C 7.987898 3.782028 9.848772 1.404079 7.774517 28 C 9.931278 4.415506 12.278756 2.429135 9.936584 29 C 9.125525 4.963895 11.096383 2.428746 8.720349 30 C 10.043192 5.227577 12.258407 2.810800 9.764166 31 C 11.268764 6.632509 13.538484 4.239829 10.839492 32 H 5.002439 4.215784 4.835797 5.696020 6.108218 33 H 3.204254 3.854522 6.155499 4.668964 3.872489 34 H 2.653426 4.608708 5.137470 6.053498 4.151106 35 H 6.456902 4.904985 5.759683 4.942107 6.600970 36 H 6.226937 5.797442 4.348755 6.425338 6.686864 37 H 7.057865 4.636625 5.952188 5.359519 7.665124 38 H 3.722773 5.714026 5.187481 5.676947 3.206632 39 H 4.759546 7.344834 3.366560 7.529802 4.417837 40 H 5.121553 8.509492 2.160478 10.015503 6.441712 41 H 5.872306 9.473698 2.143355 9.928087 5.712674 42 H 1.079043 6.949588 5.234020 8.218187 3.155278 43 H 7.616804 1.078112 9.830439 2.949244 8.492316 44 H 3.141217 8.517083 6.395689 8.549284 1.079174 45 H 9.058493 2.735007 11.387587 2.164095 9.503787 46 H 7.376604 4.050946 8.957697 2.147799 7.052755 47 H 10.789121 5.072532 13.261715 3.409811 10.855783 48 H 9.441156 5.903501 11.262689 3.409341 8.807059 26 27 28 29 30 26 C 0.000000 27 C 2.413994 0.000000 28 C 1.385801 2.789404 0.000000 29 C 2.787873 1.387388 2.424969 0.000000 30 C 2.415395 2.416292 1.403902 1.402335 0.000000 31 C 3.721747 3.723930 2.455102 2.455715 1.429030 32 H 6.813537 6.159854 8.084869 7.540752 8.411402 33 H 5.768930 4.958989 6.867923 6.201300 7.062029 34 H 7.089935 6.508713 8.309232 7.818268 8.639246 35 H 6.272202 4.748463 7.218174 5.936374 7.081515 36 H 7.709578 6.415597 8.775982 7.659616 8.762051 37 H 6.505977 5.573704 7.608495 6.825353 7.755671 38 H 7.013155 5.325614 7.871903 6.408118 7.615312 39 H 8.919737 7.153531 9.822204 8.244653 9.528726 40 H 11.175487 10.299209 12.422918 11.638590 12.643621 41 H 11.307215 9.610883 12.261103 10.710354 11.996683 42 H 9.207067 8.532011 10.323209 9.724642 10.566568 43 H 2.924267 4.322937 4.259280 5.322714 5.304624 44 H 9.680655 8.194752 10.392949 9.019640 10.095593 45 H 1.082905 3.402401 2.128692 3.870640 3.388903 46 H 3.392343 1.081674 3.871051 2.144701 3.398103 47 H 2.145795 3.872235 1.082840 3.406071 2.157506 48 H 3.870819 2.146813 3.406261 1.082950 2.155920 31 32 33 34 35 31 C 0.000000 32 H 9.812911 0.000000 33 H 8.378777 3.276118 0.000000 34 H 10.000528 2.648020 1.773693 0.000000 35 H 8.324722 3.059292 4.265083 4.769414 0.000000 36 H 10.044546 2.495255 4.730280 4.568698 1.773866 37 H 9.066475 2.470405 4.856583 4.903895 1.771406 38 H 8.784169 4.055678 2.595754 3.474928 3.496806 39 H 10.686945 4.308496 4.557393 4.603889 3.564915 40 H 14.007418 4.504699 6.170166 4.680037 6.481821 41 H 13.155316 5.787174 6.627605 6.142932 5.574872 42 H 11.837918 4.962357 3.593525 2.557147 6.884499 43 H 6.638795 5.146058 4.696410 5.386324 5.959193 44 H 11.074449 7.043351 4.765501 5.202135 7.208508 45 H 4.581886 6.840548 5.974476 7.107982 6.730040 46 H 4.597710 5.604206 4.468246 6.009737 3.902946 47 H 2.676076 8.957257 7.756677 9.145684 8.232275 48 H 2.677328 8.071846 6.685411 8.341516 6.154418 36 37 38 39 40 36 H 0.000000 37 H 1.769038 0.000000 38 H 4.013493 4.829102 0.000000 39 H 3.165451 4.712141 2.479040 0.000000 40 H 4.988832 6.175056 6.110666 4.947427 0.000000 41 H 4.523353 6.287303 4.833767 2.490710 4.296424 42 H 6.482946 7.229292 4.546145 5.402491 4.745199 43 H 6.828515 5.594894 6.707946 8.402909 9.337454 44 H 7.384487 8.421241 3.737167 4.830201 7.273681 45 H 8.009428 6.710251 7.535446 9.410331 11.197690 46 H 5.601434 4.978282 4.414496 6.144270 9.561381 47 H 9.753998 8.514671 8.901200 10.875432 13.315678 48 H 7.912732 7.243606 6.491797 8.229217 11.992803 41 42 43 44 45 41 H 0.000000 42 H 6.303577 0.000000 43 H 10.513453 7.605052 0.000000 44 H 6.020624 4.168520 9.314664 0.000000 45 H 11.727402 9.248235 2.266049 10.152326 0.000000 46 H 8.603464 7.986941 4.797346 7.447988 4.296184 47 H 13.306184 11.132950 4.706407 11.319036 2.450093 48 H 10.670990 10.130302 6.341915 8.988615 4.953562 46 47 48 46 H 0.000000 47 H 4.953885 0.000000 48 H 2.474343 4.300801 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): 0.2704827 0.0618227 0.0587839 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90228 -24.71757 -24.70895 -19.13562 -14.42515 Alpha occ. eigenvalues -- -14.36353 -14.33190 -14.32638 -14.32280 -10.28979 Alpha occ. eigenvalues -- -10.28519 -10.27690 -10.25992 -10.25952 -10.24389 Alpha occ. eigenvalues -- -10.24096 -10.23433 -10.22901 -10.22300 -10.22194 Alpha occ. eigenvalues -- -10.21697 -10.21629 -10.21267 -10.20786 -10.20746 Alpha occ. eigenvalues -- -10.20627 -10.20537 -10.20159 -10.20033 -10.19603 Alpha occ. eigenvalues -- -10.17221 -7.98857 -5.95115 -5.94755 -5.94494 Alpha occ. eigenvalues -- -1.25463 -1.24779 -1.10717 -1.05078 -0.98982 Alpha occ. eigenvalues -- -0.92994 -0.92474 -0.89753 -0.89068 -0.86969 Alpha occ. eigenvalues -- -0.83895 -0.82129 -0.81229 -0.78856 -0.78280 Alpha occ. eigenvalues -- -0.77762 -0.76153 -0.74252 -0.68836 -0.67127 Alpha occ. eigenvalues -- -0.65726 -0.65371 -0.65345 -0.64133 -0.62366 Alpha occ. eigenvalues -- -0.61761 -0.60372 -0.58607 -0.57346 -0.56319 Alpha occ. eigenvalues -- -0.55771 -0.55159 -0.53976 -0.53128 -0.51732 Alpha occ. eigenvalues -- -0.51332 -0.50365 -0.49477 -0.49062 -0.48703 Alpha occ. eigenvalues -- -0.48054 -0.47370 -0.46930 -0.46412 -0.45743 Alpha occ. eigenvalues -- -0.45540 -0.45164 -0.44860 -0.44497 -0.44088 Alpha occ. eigenvalues -- -0.42925 -0.41808 -0.41509 -0.41077 -0.40484 Alpha occ. eigenvalues -- -0.39619 -0.38894 -0.38653 -0.38341 -0.38021 Alpha occ. eigenvalues -- -0.37776 -0.37682 -0.37307 -0.36545 -0.36311 Alpha occ. eigenvalues -- -0.34727 -0.34258 -0.31931 -0.31093 -0.30809 Alpha occ. eigenvalues -- -0.30550 -0.29797 -0.29239 -0.28881 -0.28407 Alpha occ. eigenvalues -- -0.28283 -0.27036 -0.24355 Alpha virt. eigenvalues -- -0.08053 -0.05063 -0.04182 -0.03503 -0.02951 Alpha virt. eigenvalues -- -0.02723 -0.01729 -0.01382 -0.00300 -0.00083 Alpha virt. eigenvalues -- 0.00396 0.00572 0.00951 0.01283 0.01512 Alpha virt. eigenvalues -- 0.01805 0.01884 0.02167 0.02214 0.02330 Alpha virt. eigenvalues -- 0.02839 0.03092 0.03807 0.04252 0.04271 Alpha virt. eigenvalues -- 0.04652 0.04803 0.04941 0.05082 0.05871 Alpha virt. eigenvalues -- 0.06178 0.06455 0.06529 0.07149 0.07261 Alpha virt. eigenvalues -- 0.07654 0.07821 0.07909 0.08417 0.08674 Alpha virt. eigenvalues -- 0.08832 0.08991 0.09268 0.09617 0.10063 Alpha virt. eigenvalues -- 0.10211 0.10294 0.10522 0.10814 0.10997 Alpha virt. eigenvalues -- 0.11082 0.11469 0.11597 0.11738 0.11918 Alpha virt. eigenvalues -- 0.12131 0.12249 0.12324 0.12525 0.12714 Alpha virt. eigenvalues -- 0.12754 0.12954 0.13112 0.13253 0.13574 Alpha virt. eigenvalues -- 0.13712 0.13857 0.14090 0.14214 0.14379 Alpha virt. eigenvalues -- 0.14640 0.14866 0.15078 0.15354 0.15645 Alpha virt. eigenvalues -- 0.15808 0.15992 0.16121 0.16412 0.16483 Alpha virt. eigenvalues -- 0.16571 0.16974 0.17180 0.17358 0.17481 Alpha virt. eigenvalues -- 0.17641 0.17959 0.18132 0.18320 0.18790 Alpha virt. eigenvalues -- 0.19042 0.19197 0.19333 0.19503 0.19605 Alpha virt. eigenvalues -- 0.20183 0.20290 0.20590 0.20766 0.21099 Alpha virt. eigenvalues -- 0.21368 0.21405 0.22026 0.22322 0.22401 Alpha virt. eigenvalues -- 0.22603 0.22667 0.22974 0.23186 0.23611 Alpha virt. eigenvalues -- 0.23790 0.23925 0.24173 0.24319 0.24488 Alpha virt. eigenvalues -- 0.24678 0.25235 0.25481 0.25573 0.25667 Alpha virt. eigenvalues -- 0.25878 0.25980 0.26227 0.26499 0.26589 Alpha virt. eigenvalues -- 0.26887 0.27111 0.27495 0.27577 0.27838 Alpha virt. eigenvalues -- 0.27919 0.28071 0.28315 0.28669 0.29001 Alpha virt. eigenvalues -- 0.29099 0.29381 0.29459 0.29759 0.30326 Alpha virt. eigenvalues -- 0.30438 0.30652 0.30883 0.31065 0.31092 Alpha virt. eigenvalues -- 0.31648 0.31866 0.32320 0.32433 0.32909 Alpha virt. eigenvalues -- 0.32947 0.33279 0.33476 0.34087 0.34314 Alpha virt. eigenvalues -- 0.34586 0.34674 0.35003 0.35613 0.35738 Alpha virt. eigenvalues -- 0.36131 0.36338 0.36558 0.36730 0.37401 Alpha virt. eigenvalues -- 0.37866 0.37913 0.38415 0.38812 0.39150 Alpha virt. eigenvalues -- 0.39748 0.40015 0.40332 0.40716 0.41056 Alpha virt. eigenvalues -- 0.41346 0.41488 0.41678 0.42445 0.42961 Alpha virt. eigenvalues -- 0.43319 0.43723 0.43913 0.44104 0.44769 Alpha virt. eigenvalues -- 0.44867 0.45441 0.46416 0.46565 0.47028 Alpha virt. eigenvalues -- 0.47403 0.47735 0.48029 0.49311 0.49671 Alpha virt. eigenvalues -- 0.50301 0.50740 0.51288 0.52610 0.53598 Alpha virt. eigenvalues -- 0.54087 0.54196 0.55035 0.55523 0.55736 Alpha virt. eigenvalues -- 0.56360 0.56854 0.57279 0.57833 0.58135 Alpha virt. eigenvalues -- 0.58469 0.58825 0.59325 0.59620 0.59856 Alpha virt. eigenvalues -- 0.60180 0.60676 0.61562 0.61830 0.62368 Alpha virt. eigenvalues -- 0.62817 0.63076 0.63364 0.63641 0.64041 Alpha virt. eigenvalues -- 0.64166 0.64545 0.65158 0.65403 0.65685 Alpha virt. eigenvalues -- 0.66360 0.67035 0.67708 0.68016 0.68563 Alpha virt. eigenvalues -- 0.68941 0.69005 0.69690 0.70066 0.70229 Alpha virt. eigenvalues -- 0.70524 0.71159 0.71832 0.72030 0.72295 Alpha virt. eigenvalues -- 0.72662 0.73026 0.73802 0.74023 0.74798 Alpha virt. eigenvalues -- 0.75290 0.75644 0.76217 0.76345 0.76755 Alpha virt. eigenvalues -- 0.77008 0.77322 0.78000 0.78390 0.78574 Alpha virt. eigenvalues -- 0.79170 0.79896 0.80229 0.80523 0.81199 Alpha virt. eigenvalues -- 0.82049 0.82229 0.82754 0.83246 0.84280 Alpha virt. eigenvalues -- 0.84459 0.85982 0.86254 0.87033 0.87580 Alpha virt. eigenvalues -- 0.87720 0.88334 0.88860 0.89091 0.89480 Alpha virt. eigenvalues -- 0.89866 0.90000 0.90170 0.90647 0.91143 Alpha virt. eigenvalues -- 0.91688 0.91863 0.92500 0.93047 0.93631 Alpha virt. eigenvalues -- 0.94042 0.94387 0.94805 0.95403 0.95571 Alpha virt. eigenvalues -- 0.96295 0.96847 0.97360 0.97595 0.98063 Alpha virt. eigenvalues -- 0.98689 0.99008 0.99319 1.00455 1.00940 Alpha virt. eigenvalues -- 1.01254 1.01335 1.02408 1.03011 1.03286 Alpha virt. eigenvalues -- 1.03735 1.04599 1.05171 1.05708 1.05846 Alpha virt. eigenvalues -- 1.06015 1.06389 1.07069 1.07828 1.08565 Alpha virt. eigenvalues -- 1.09180 1.10199 1.10436 1.11376 1.12368 Alpha virt. eigenvalues -- 1.13202 1.13747 1.14340 1.15623 1.16212 Alpha virt. eigenvalues -- 1.17383 1.17711 1.18107 1.18941 1.20847 Alpha virt. eigenvalues -- 1.21248 1.23429 1.23644 1.25039 1.27139 Alpha virt. eigenvalues -- 1.27706 1.27933 1.29202 1.29520 1.30200 Alpha virt. eigenvalues -- 1.30614 1.31685 1.32335 1.33429 1.34308 Alpha virt. eigenvalues -- 1.35209 1.36539 1.37289 1.37656 1.38943 Alpha virt. eigenvalues -- 1.39600 1.41251 1.43061 1.43908 1.44146 Alpha virt. eigenvalues -- 1.44883 1.45460 1.46552 1.47310 1.48246 Alpha virt. eigenvalues -- 1.48937 1.49486 1.49910 1.50339 1.50645 Alpha virt. eigenvalues -- 1.51436 1.51699 1.51948 1.52346 1.52780 Alpha virt. eigenvalues -- 1.53707 1.54673 1.54847 1.55249 1.55694 Alpha virt. eigenvalues -- 1.56372 1.57208 1.57892 1.58759 1.59290 Alpha virt. eigenvalues -- 1.59849 1.60328 1.61000 1.61429 1.61699 Alpha virt. eigenvalues -- 1.62504 1.63176 1.64602 1.65105 1.66507 Alpha virt. eigenvalues -- 1.66907 1.67643 1.67971 1.68080 1.68558 Alpha virt. eigenvalues -- 1.69316 1.69599 1.70661 1.71546 1.72191 Alpha virt. eigenvalues -- 1.72998 1.73665 1.73929 1.74370 1.75022 Alpha virt. eigenvalues -- 1.75296 1.75753 1.76044 1.77323 1.78033 Alpha virt. eigenvalues -- 1.78528 1.79086 1.79983 1.81023 1.81763 Alpha virt. eigenvalues -- 1.82638 1.83272 1.84249 1.85659 1.87466 Alpha virt. eigenvalues -- 1.87899 1.88776 1.88937 1.89960 1.90445 Alpha virt. eigenvalues -- 1.91191 1.91857 1.92719 1.93213 1.93927 Alpha virt. eigenvalues -- 1.94880 1.95201 1.95487 1.95771 1.96566 Alpha virt. eigenvalues -- 1.97098 1.97957 1.98559 1.98986 1.99079 Alpha virt. eigenvalues -- 1.99718 2.00839 2.01297 2.02922 2.04615 Alpha virt. eigenvalues -- 2.05092 2.06022 2.06773 2.07600 2.08394 Alpha virt. eigenvalues -- 2.08759 2.08918 2.09827 2.10324 2.11431 Alpha virt. eigenvalues -- 2.11799 2.12282 2.13504 2.13989 2.15014 Alpha virt. eigenvalues -- 2.16187 2.17031 2.19232 2.20683 2.20921 Alpha virt. eigenvalues -- 2.22306 2.23660 2.24606 2.26860 2.27819 Alpha virt. eigenvalues -- 2.28539 2.30946 2.31373 2.31992 2.33436 Alpha virt. eigenvalues -- 2.33971 2.34907 2.35397 2.36081 2.37966 Alpha virt. eigenvalues -- 2.39481 2.40855 2.43207 2.43253 2.44228 Alpha virt. eigenvalues -- 2.44717 2.45542 2.46037 2.46639 2.47026 Alpha virt. eigenvalues -- 2.49131 2.51467 2.52500 2.54690 2.55498 Alpha virt. eigenvalues -- 2.57893 2.59016 2.59784 2.60382 2.60765 Alpha virt. eigenvalues -- 2.61911 2.62295 2.62856 2.63543 2.64009 Alpha virt. eigenvalues -- 2.65329 2.66090 2.66985 2.68416 2.69148 Alpha virt. eigenvalues -- 2.69753 2.70792 2.70880 2.71193 2.72013 Alpha virt. eigenvalues -- 2.72310 2.73324 2.73988 2.74772 2.75567 Alpha virt. eigenvalues -- 2.76144 2.76473 2.77613 2.78671 2.79024 Alpha virt. eigenvalues -- 2.79596 2.80323 2.80765 2.81690 2.81989 Alpha virt. eigenvalues -- 2.82327 2.83899 2.84712 2.85126 2.85815 Alpha virt. eigenvalues -- 2.86167 2.87067 2.88474 2.89532 2.90262 Alpha virt. eigenvalues -- 2.91016 2.91380 2.92392 2.93314 2.95104 Alpha virt. eigenvalues -- 2.95272 2.95775 2.97650 2.98011 2.98477 Alpha virt. eigenvalues -- 2.98611 3.01155 3.02630 3.03545 3.05384 Alpha virt. eigenvalues -- 3.06172 3.07665 3.08183 3.09156 3.09948 Alpha virt. eigenvalues -- 3.11453 3.12815 3.13837 3.14291 3.14913 Alpha virt. eigenvalues -- 3.16830 3.18571 3.19946 3.20270 3.20335 Alpha virt. eigenvalues -- 3.22428 3.25326 3.25865 3.27224 3.29532 Alpha virt. eigenvalues -- 3.33178 3.35264 3.36895 3.39022 3.42616 Alpha virt. eigenvalues -- 3.43255 3.47102 3.49840 3.51668 3.53355 Alpha virt. eigenvalues -- 3.54551 3.55852 3.57252 3.57704 3.61280 Alpha virt. eigenvalues -- 3.63234 3.67156 3.68555 3.70947 3.73956 Alpha virt. eigenvalues -- 3.77152 3.77676 3.78411 3.81241 3.81849 Alpha virt. eigenvalues -- 3.82676 3.84168 3.84406 3.88784 3.90644 Alpha virt. eigenvalues -- 3.91687 3.92512 3.93782 3.94694 3.96760 Alpha virt. eigenvalues -- 3.97967 3.99013 4.00222 4.01338 4.03181 Alpha virt. eigenvalues -- 4.05371 4.06286 4.07460 4.09945 4.11020 Alpha virt. eigenvalues -- 4.12223 4.15431 4.16270 4.19034 4.20374 Alpha virt. eigenvalues -- 4.23728 4.27623 4.33145 4.46665 4.47851 Alpha virt. eigenvalues -- 4.58691 4.61516 4.66231 4.80257 4.81086 Alpha virt. eigenvalues -- 4.82483 4.85697 4.87194 5.07425 5.09265 Alpha virt. eigenvalues -- 5.23812 5.42600 5.49951 5.71735 6.32070 Alpha virt. eigenvalues -- 6.38629 6.42999 6.51381 6.70591 6.79635 Alpha virt. eigenvalues -- 8.06216 17.30976 17.51301 17.54182 23.55250 Alpha virt. eigenvalues -- 23.58668 23.75449 23.76973 23.85515 23.86408 Alpha virt. eigenvalues -- 23.88537 23.89615 23.92335 23.92933 23.93850 Alpha virt. eigenvalues -- 23.94002 23.97094 24.00577 24.00919 24.05589 Alpha virt. eigenvalues -- 24.08079 24.08195 24.09448 24.16090 24.16527 Alpha virt. eigenvalues -- 24.45679 35.47883 35.52517 35.65921 35.67753 Alpha virt. eigenvalues -- 35.88813 50.00655 66.78623 66.82280 189.25160 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.997519 -0.006257 0.000016 0.004275 -0.060823 0.493945 2 F -0.006257 8.995890 -0.000786 0.000016 0.013133 -0.000497 3 F 0.000016 -0.000786 9.153602 0.000001 -0.000018 0.000000 4 O 0.004275 0.000016 0.000001 7.836791 0.029313 0.010237 5 N -0.060823 0.013133 -0.000018 0.029313 7.956904 -0.018916 6 N 0.493945 -0.000497 0.000000 0.010237 -0.018916 7.038171 7 N -0.014051 -0.003600 -0.000065 0.065529 0.211090 -0.004299 8 N -0.000088 0.000015 0.000029 -0.000734 0.054763 -0.000486 9 N 0.000033 -0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C -0.592768 -0.075417 0.002749 0.650408 -0.704355 -0.204107 11 C 0.283795 -0.051305 0.001433 -0.089991 -0.180608 -0.322471 12 C 0.505312 -0.111581 0.001034 -0.214261 -1.238815 0.108158 13 C -0.155645 -0.363230 0.001695 -0.423213 0.016728 -0.059088 14 C 0.043776 0.007924 -0.000249 -0.038656 -0.061374 0.201902 15 C -3.905419 -0.001591 -0.000027 -0.168460 0.048754 -0.648608 16 C -0.107868 0.704668 -0.025714 -0.042678 0.603829 -0.040392 17 C 0.068557 0.064916 -0.058401 0.123378 0.447352 0.005350 18 C 3.833642 0.005111 0.000000 -0.023462 -0.000804 0.701548 19 C -0.075843 -0.077651 -0.226126 0.066231 0.049749 -0.004324 20 C 0.026294 0.004110 -0.214945 0.144736 -0.059875 0.004747 21 C 0.005815 -0.003687 -0.000610 -0.014448 -0.100752 0.006408 22 C -4.455887 -0.001788 -0.000001 -0.005400 -0.002973 -0.580231 23 C -0.009504 0.057016 0.579186 0.007461 0.105123 -0.001683 24 C 0.295140 0.000412 0.000000 -0.005216 -0.006088 -0.448963 25 C -0.001842 -0.000415 0.000101 0.003018 -0.210168 0.002032 26 C -0.652707 0.000099 -0.000000 -0.001376 -0.002119 -0.307037 27 C 0.945550 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0.729129 -0.076799 0.006497 0.028415 -0.303912 12 C -0.001064 0.203549 0.058787 0.254619 0.007584 -0.116631 13 C 0.000297 -0.630264 -0.009692 0.087578 -0.054504 0.211947 14 C -0.000556 -0.283868 -0.034457 0.005691 0.384339 0.510820 15 C 0.062860 0.283133 0.002435 0.167993 -0.013070 -0.170297 16 C -0.000099 0.019041 0.037444 0.032240 0.006930 0.045715 17 C 0.000211 -0.061062 0.086850 -0.070951 0.010144 0.070314 18 C 0.317799 0.299558 -0.069633 -0.099824 0.025387 0.005850 19 C 0.000001 0.410925 -0.015651 -0.037694 -0.007054 -0.047758 20 C 0.000011 0.040749 0.011267 -0.002081 0.004260 -0.059515 21 C -0.000022 -0.000637 -0.028693 0.005387 -0.000134 -0.002107 22 C -0.028961 -0.013293 0.032322 0.049780 -0.000589 -0.000918 23 C -0.000001 -0.008038 0.013017 -0.001875 0.001943 0.045341 24 C -2.219725 0.031010 0.014038 0.000626 0.012853 -0.001832 25 C 0.000005 -0.001484 -0.008884 -0.013347 -0.000005 0.001001 26 C -0.835123 0.029821 -0.001134 -0.002952 0.005685 -0.000279 27 C -0.505719 -0.040501 -0.024594 -0.001144 -0.008250 0.001778 28 C 0.687784 0.002036 0.001030 -0.000003 0.001353 -0.000190 29 C -0.390021 -0.011016 -0.010560 -0.000657 -0.015925 0.000876 30 C -12.034267 -0.002146 0.000204 0.000451 -0.000086 -0.000181 31 C 23.805327 -0.000327 -0.000186 0.000095 -0.000652 -0.000048 32 H -0.000327 0.778252 -0.009984 -0.011799 0.008614 -0.031887 33 H -0.000186 -0.009984 0.644092 -0.055294 -0.000110 0.004650 34 H 0.000095 -0.011799 -0.055294 0.589323 -0.000621 -0.001027 35 H -0.000652 0.008614 -0.000110 -0.000621 0.477852 -0.032158 36 H -0.000048 -0.031887 0.004650 -0.001027 -0.032158 0.600421 37 H 0.000291 -0.012434 -0.002315 0.001061 -0.026384 -0.044922 38 H 0.000122 -0.009361 0.001749 0.004803 0.003960 -0.003457 39 H -0.000001 -0.000334 0.002700 -0.003058 -0.004457 0.001381 40 H 0.000000 -0.003090 0.000026 -0.000453 -0.000051 -0.000989 41 H 0.000000 0.001895 -0.000368 0.001095 0.000510 -0.003387 42 H -0.000003 0.002062 -0.001790 -0.020155 0.000045 -0.000399 43 H 0.000523 0.000062 -0.003294 0.003286 -0.000268 0.000191 44 H 0.000001 -0.000183 -0.000609 0.000419 -0.000018 0.000045 45 H 0.041244 0.000322 -0.000756 -0.000417 0.000191 -0.000057 46 H 0.064151 -0.001540 -0.007389 0.000035 -0.005635 -0.000682 47 H -0.115997 0.000013 0.000030 0.000011 -0.000042 0.000003 48 H -0.123763 0.000090 0.000111 -0.000015 0.000547 0.000059 37 38 39 40 41 42 1 S 0.021486 -0.001360 -0.000203 0.001235 -0.000155 0.004516 2 F -0.000802 -0.000377 0.001004 -0.014699 0.000574 0.000134 3 F -0.000000 -0.000096 0.001042 -0.018207 -0.023620 -0.000099 4 O -0.001692 0.188922 0.020376 -0.000121 -0.000104 0.000063 5 N -0.001429 -0.032653 0.001943 -0.001165 -0.002498 -0.131138 6 N -0.007809 -0.011623 0.002678 -0.000148 -0.000056 0.000131 7 N -0.002516 0.014978 -0.016889 -0.001849 -0.000735 0.003429 8 N 0.000018 0.006141 -0.000862 0.000286 0.000218 -0.062746 9 N -0.000001 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C -0.186106 0.134071 -0.059631 0.022533 0.046728 -0.022391 11 C 0.035117 -0.076742 0.064448 0.000213 0.008056 0.005910 12 C 0.021469 -0.134712 0.001437 0.007465 0.026081 0.053000 13 C -0.040582 0.107384 -0.114036 0.051484 -0.000368 -0.022737 14 C 0.416775 0.023073 0.001483 0.006183 -0.000081 -0.000703 15 C 0.125223 0.048190 0.024938 -0.009066 0.005139 -0.000262 16 C -0.000039 0.015373 0.053249 -0.281418 -0.017051 0.018700 17 C -0.024655 0.018653 0.343795 0.047047 -0.012797 -0.007050 18 C -0.011064 -0.051221 0.006729 -0.000838 -0.000267 0.003823 19 C 0.017192 -0.024967 0.108668 0.771152 -0.080873 0.008322 20 C 0.002495 0.029123 -0.153541 -0.045072 0.562915 -0.002072 21 C 0.000758 -0.001512 0.009741 -0.001407 -0.000291 0.452625 22 C -0.018085 0.009705 -0.001299 -0.000335 0.000074 -0.001458 23 C -0.005897 0.014114 0.020441 -0.285713 -0.222213 0.006006 24 C -0.005174 -0.009011 -0.000753 -0.000027 -0.000006 -0.000188 25 C -0.000141 -0.011709 0.002336 -0.000033 -0.002265 0.028803 26 C -0.003119 -0.002285 0.000076 -0.000024 -0.000007 0.000078 27 C 0.013802 0.002348 0.001021 0.000053 0.000015 -0.000060 28 C -0.000680 -0.000281 -0.000038 -0.000001 -0.000001 -0.000010 29 C 0.005633 0.000713 0.000867 0.000010 0.000003 -0.000026 30 C 0.001179 0.001218 -0.000015 0.000000 0.000002 -0.000023 31 C 0.000291 0.000122 -0.000001 0.000000 0.000000 -0.000003 32 H -0.012434 -0.009361 -0.000334 -0.003090 0.001895 0.002062 33 H -0.002315 0.001749 0.002700 0.000026 -0.000368 -0.001790 34 H 0.001061 0.004803 -0.003058 -0.000453 0.001095 -0.020155 35 H -0.026384 0.003960 -0.004457 -0.000051 0.000510 0.000045 36 H -0.044922 -0.003457 0.001381 -0.000989 -0.003387 -0.000399 37 H 0.563863 -0.001232 0.001592 0.000244 0.000177 -0.000036 38 H -0.001232 0.436646 -0.009951 0.000004 0.000779 0.000498 39 H 0.001592 -0.009951 0.494511 0.002287 -0.019507 0.000814 40 H 0.000244 0.000004 0.002287 0.500001 -0.002090 -0.000354 41 H 0.000177 0.000779 -0.019507 -0.002090 0.498819 -0.000332 42 H -0.000036 0.000498 0.000814 -0.000354 -0.000332 0.499509 43 H -0.001188 0.000071 -0.000028 -0.000011 0.000001 -0.000032 44 H 0.000017 -0.001329 0.000092 0.000004 -0.000100 0.000433 45 H 0.000309 0.000030 0.000011 0.000000 -0.000000 0.000008 46 H 0.002159 -0.004965 0.000609 0.000001 -0.000029 0.000036 47 H -0.000027 -0.000018 -0.000000 -0.000000 0.000000 -0.000000 48 H -0.000121 0.000159 -0.000012 -0.000000 -0.000000 0.000000 43 44 45 46 47 48 1 S -0.144295 -0.000017 0.049324 0.014415 -0.002893 -0.000734 2 F -0.000050 0.000028 0.000001 -0.000029 -0.000000 0.000000 3 F -0.000000 0.000002 -0.000000 0.000000 0.000000 -0.000000 4 O -0.000281 -0.001001 0.000018 0.001997 -0.000002 -0.000142 5 N -0.000853 -0.002465 -0.000115 -0.001360 0.000004 -0.000055 6 N -0.008860 0.000106 0.001866 0.035938 -0.000100 -0.001486 7 N 0.000036 -0.070560 0.000059 -0.001968 -0.000003 0.000041 8 N 0.000012 -0.071973 -0.000004 -0.000043 0.000000 -0.000000 9 N 0.000007 -0.000000 -0.000534 -0.001005 0.001365 0.002359 10 C 0.010564 0.020951 0.002705 0.012565 0.000023 0.000680 11 C -0.020192 0.002217 0.000468 -0.008236 0.000071 0.000888 12 C -0.002912 -0.012477 -0.001055 0.003805 0.000022 -0.000680 13 C 0.005543 0.001432 -0.000153 -0.005268 0.000016 0.000134 14 C 0.003200 0.000517 -0.000284 -0.000245 -0.000002 0.000795 15 C 0.170085 -0.000172 -0.055297 -0.005342 0.003753 -0.003297 16 C 0.000132 -0.002509 0.000075 -0.006318 -0.000002 0.000089 17 C -0.001754 -0.005134 0.000109 0.005568 -0.000003 -0.000240 18 C -0.182822 0.000374 0.014234 -0.047720 -0.008522 0.002336 19 C -0.000616 0.000204 0.000020 0.000164 0.000000 0.000000 20 C -0.000160 -0.002715 -0.000009 0.001280 0.000000 -0.000051 21 C -0.000677 0.029987 0.000039 0.000255 -0.000002 -0.000011 22 C 0.566999 -0.000049 -0.077873 0.017348 0.021492 -0.000318 23 C 0.000066 -0.000264 -0.000002 -0.000160 -0.000000 0.000001 24 C -0.036357 0.000160 -0.027433 -0.224556 0.042953 0.091436 25 C 0.000012 0.442201 0.000009 0.000086 0.000000 0.000010 26 C -0.008369 0.000017 0.395152 -0.031471 -0.021462 0.028092 27 C -0.060682 -0.000086 0.004740 0.421932 0.016740 0.011279 28 C -0.022281 0.000007 0.093720 -0.050874 0.244707 0.070711 29 C -0.010141 -0.000103 -0.041518 0.239918 0.075102 0.199403 30 C -0.004478 -0.000006 -0.030243 -0.061303 0.032307 0.005944 31 C 0.000523 0.000001 0.041244 0.064151 -0.115997 -0.123763 32 H 0.000062 -0.000183 0.000322 -0.001540 0.000013 0.000090 33 H -0.003294 -0.000609 -0.000756 -0.007389 0.000030 0.000111 34 H 0.003286 0.000419 -0.000417 0.000035 0.000011 -0.000015 35 H -0.000268 -0.000018 0.000191 -0.005635 -0.000042 0.000547 36 H 0.000191 0.000045 -0.000057 -0.000682 0.000003 0.000059 37 H -0.001188 0.000017 0.000309 0.002159 -0.000027 -0.000121 38 H 0.000071 -0.001329 0.000030 -0.004965 -0.000018 0.000159 39 H -0.000028 0.000092 0.000011 0.000609 -0.000000 -0.000012 40 H -0.000011 0.000004 0.000000 0.000001 -0.000000 -0.000000 41 H 0.000001 -0.000100 -0.000000 -0.000029 0.000000 -0.000000 42 H -0.000032 0.000433 0.000008 0.000036 -0.000000 0.000000 43 H 0.442124 -0.000002 -0.021908 0.001591 0.004719 -0.000295 44 H -0.000002 0.480084 0.000000 0.000009 0.000000 0.000002 45 H -0.021908 0.000000 0.601450 -0.007735 -0.035768 0.004117 46 H 0.001591 0.000009 -0.007735 0.539450 0.004272 -0.033973 47 H 0.004719 0.000000 -0.035768 0.004272 0.514872 -0.004810 48 H -0.000295 0.000002 0.004117 -0.033973 -0.004810 0.515738 Mulliken charges: 1 1 S -0.132870 2 F -0.118521 3 F -0.171132 4 O -0.160655 5 N 0.178375 6 N 0.357980 7 N -0.144268 8 N -0.172014 9 N -0.206526 10 C 0.981777 11 C 0.045912 12 C -1.162379 13 C 0.842770 14 C -0.894134 15 C 0.282240 16 C -1.340730 17 C 0.043570 18 C -0.178019 19 C 0.303994 20 C -0.161271 21 C -0.015764 22 C -0.142379 23 C -0.830413 24 C 1.124124 25 C -0.092708 26 C -0.502012 27 C -0.228917 28 C -0.714030 29 C -0.748514 30 C 2.024151 31 C -1.818173 32 H 0.244846 33 H 0.324186 34 H 0.244255 35 H 0.198341 36 H 0.143353 37 H 0.167591 38 H 0.326035 39 H 0.214344 40 H 0.256935 41 H 0.236125 42 H 0.185119 43 H 0.323581 44 H 0.192463 45 H 0.090944 46 H 0.140261 47 H 0.227178 48 H 0.234983 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.132870 2 F -0.118521 3 F -0.171132 4 O 0.165381 5 N 0.178375 6 N 0.357980 7 N -0.144268 8 N -0.172014 9 N -0.206526 10 C 0.981777 11 C 0.290758 12 C -0.593938 13 C 0.842770 14 C -0.384849 15 C 0.282240 16 C -1.340730 17 C 0.257913 18 C -0.178019 19 C 0.560929 20 C 0.074854 21 C 0.169354 22 C 0.181202 23 C -0.830413 24 C 1.124124 25 C 0.099755 26 C -0.411068 27 C -0.088655 28 C -0.486853 29 C -0.513531 30 C 2.024151 31 C -1.818173 Electronic spatial extent (au): = 17647.5515 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7544 Y= -3.1761 Z= 4.5363 Tot= 7.2986 Quadrupole moment (field-independent basis, Debye-Ang): XX= -261.0654 YY= -195.9318 ZZ= -172.8176 XY= -5.6206 XZ= 24.9981 YZ= -6.1691 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.1271 YY= 14.0065 ZZ= 37.1206 XY= -5.6206 XZ= 24.9981 YZ= -6.1691 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -581.2834 YYY= 5.9605 ZZZ= -43.9620 XYY= 17.4887 XXY= -132.1805 XXZ= 217.5705 XZZ= -25.0520 YZZ= 15.8745 YYZ= -40.5217 XYZ= 25.4467 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27027.0021 YYYY= -3221.7066 ZZZZ= -2005.4969 XXXY= -796.7026 XXXZ= 1550.6266 YYYX= 367.7247 YYYZ= 2.9325 ZZZX= 33.6404 ZZZY= 135.4352 XXYY= -4096.9948 XXZZ= -3539.7967 YYZZ= -864.1047 XXYZ= 50.1199 YYXZ= 63.0961 ZZXY= -45.9986 N-N= 3.074934596011D+03 E-N=-1.035787307461D+04 KE= 1.789706411920D+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=carbontetrachloride)\\gaussian input\\0,1\S,0.7378568389 ,-1.7168505051,2.5567297459\F,-3.5737301013,-1.10243837,1.7670337394\F ,-7.0654412066,-1.1993516208,-1.365175685\O,-0.9219269197,0.2814886303 ,-1.322624826\N,-2.1240118179,2.0798729326,0.6934033868\N,1.5571916378 ,-1.0192551314,0.2239797553\N,-1.8155782456,2.8029593949,-0.4170601212 \N,-3.4398668523,3.8341041262,0.7601956559\N,8.697335592,0.9432114087, -1.6069544838\C,-1.5844489939,-0.207441315,-0.1700741695\C,-0.88942572 75,-1.5620259628,0.2258784889\C,-1.4325543277,0.827568754,0.9788859805 \C,-3.0739926293,-0.4718000578,-0.4779807868\C,-0.8027167986,-2.524720 3725,-0.9717614668\C,0.4779973696,-1.3792814299,0.8441789843\C,-3.9902 049133,-0.9053997455,0.4807176988\C,-3.5796167227,-0.2972657442,-1.770 8057807\C,2.660690357,-0.973219313,1.0552884808\C,-5.3269132291,-1.156 548378,0.2195946678\C,-4.9147129217,-0.535697794,-2.0876271846\C,-3.09 53024365,2.7145340645,1.3777233525\C,2.402774872,-1.3182853718,2.35860 34564\C,-5.7632942059,-0.961661003,-1.0804814219\C,3.9644383593,-0.570 6810007,0.497200585\C,-2.6338269437,3.8408131914,-0.3319440164\C,5.143 7818804,-0.6353565587,1.2578019328\C,4.0450879744,-0.1077558725,-0.825 9151041\C,6.3614015542,-0.247065942,0.7220050308\C,5.2592625679,0.2824 896432,-1.3721138003\C,6.4289176811,0.2168585438,-0.6013076364\C,7.682 487322,0.618059461,-1.1578401462\H,-1.5225234822,-2.0183229752,0.98936 46159\H,-0.3724022426,1.0469418525,1.109032156\H,-1.8327670307,0.44331 79697,1.9146118751\H,-0.1594119577,-2.112784621,-1.7478367942\H,-1.792 6613501,-2.7074313641,-1.3935861515\H,-0.3881639751,-3.4812200824,-0.6 465026544\H,-1.0766572262,1.2416604053,-1.3817608689\H,-2.8975145669,0 .026356778,-2.5450126391\H,-5.9960645965,-1.4895559269,1.0015397303\H, -5.2900894626,-0.3965093945,-3.0931043299\H,-3.5078710022,2.3365267034 ,2.3003452885\H,3.0784897562,-1.3582491917,3.1977324377\H,-2.642838299 6,4.6211321235,-1.0773544851\H,5.1178723584,-0.9990205254,2.2774880203 \H,3.1421981414,-0.0574210682,-1.4194434935\H,7.262894613,-0.303655473 9,1.3192074887\H,5.3074523103,0.6391921292,-2.3934965078\\Version=ES64 L-G16RevA.03\HF=-1795.8150788\RMSD=3.493e-09\RMSF=7.056e-06\Dipole=-1. 8705216,-1.2495755,1.784702\Quadrupole=-38.0117681,10.4134766,27.59829 15,-4.1788133,18.5854551,-4.5865801\PG=C01 [X(C22H17F2N5O1S1)]\\@ THE MOST SERIOUS THREAT TO THE SURVIVAL OF MANKIND IS NOT NOW IGNORANCE IN THE TRADITIONAL SENSE, BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN INTELLIGENCE. -- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974 Job cpu time: 0 days 16 hours 2 minutes 54.8 seconds. Elapsed time: 0 days 4 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 508 Int= 0 D2E= 0 Chk= 51 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 21 10:00:46 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-110302.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7378568389,-1.7168505051,2.5567297459 F,0,-3.5737301013,-1.10243837,1.7670337394 F,0,-7.0654412066,-1.1993516208,-1.365175685 O,0,-0.9219269197,0.2814886303,-1.322624826 N,0,-2.1240118179,2.0798729326,0.6934033868 N,0,1.5571916378,-1.0192551314,0.2239797553 N,0,-1.8155782456,2.8029593949,-0.4170601212 N,0,-3.4398668523,3.8341041262,0.7601956559 N,0,8.697335592,0.9432114087,-1.6069544838 C,0,-1.5844489939,-0.207441315,-0.1700741695 C,0,-0.8894257275,-1.5620259628,0.2258784889 C,0,-1.4325543277,0.827568754,0.9788859805 C,0,-3.0739926293,-0.4718000578,-0.4779807868 C,0,-0.8027167986,-2.5247203725,-0.9717614668 C,0,0.4779973696,-1.3792814299,0.8441789843 C,0,-3.9902049133,-0.9053997455,0.4807176988 C,0,-3.5796167227,-0.2972657442,-1.7708057807 C,0,2.660690357,-0.973219313,1.0552884808 C,0,-5.3269132291,-1.156548378,0.2195946678 C,0,-4.9147129217,-0.535697794,-2.0876271846 C,0,-3.0953024365,2.7145340645,1.3777233525 C,0,2.402774872,-1.3182853718,2.3586034564 C,0,-5.7632942059,-0.961661003,-1.0804814219 C,0,3.9644383593,-0.5706810007,0.497200585 C,0,-2.6338269437,3.8408131914,-0.3319440164 C,0,5.1437818804,-0.6353565587,1.2578019328 C,0,4.0450879744,-0.1077558725,-0.8259151041 C,0,6.3614015542,-0.247065942,0.7220050308 C,0,5.2592625679,0.2824896432,-1.3721138003 C,0,6.4289176811,0.2168585438,-0.6013076364 C,0,7.682487322,0.618059461,-1.1578401462 H,0,-1.5225234822,-2.0183229752,0.9893646159 H,0,-0.3724022426,1.0469418525,1.109032156 H,0,-1.8327670307,0.4433179697,1.9146118751 H,0,-0.1594119577,-2.112784621,-1.7478367942 H,0,-1.7926613501,-2.7074313641,-1.3935861515 H,0,-0.3881639751,-3.4812200824,-0.6465026544 H,0,-1.0766572262,1.2416604053,-1.3817608689 H,0,-2.8975145669,0.026356778,-2.5450126391 H,0,-5.9960645965,-1.4895559269,1.0015397303 H,0,-5.2900894626,-0.3965093945,-3.0931043299 H,0,-3.5078710022,2.3365267034,2.3003452885 H,0,3.0784897562,-1.3582491917,3.1977324377 H,0,-2.6428382996,4.6211321235,-1.0773544851 H,0,5.1178723584,-0.9990205254,2.2774880203 H,0,3.1421981414,-0.0574210682,-1.4194434935 H,0,7.262894613,-0.3036554739,1.3192074887 H,0,5.3074523103,0.6391921292,-2.3934965078 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7647 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7234 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.3663 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3539 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.4165 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.9744 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3606 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.347 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.2957 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.3824 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.3244 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.3242 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.3574 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.1564 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5731 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.5538 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.5438 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.539 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.5118 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.0918 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.0904 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.0878 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.3952 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.3991 calculate D2E/DX2 analytically ! ! R26 R(14,35) 1.089 calculate D2E/DX2 analytically ! ! R27 R(14,36) 1.0915 calculate D2E/DX2 analytically ! ! R28 R(14,37) 1.092 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.3849 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.3927 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0814 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.3727 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.4742 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3851 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.0817 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.3842 calculate D2E/DX2 analytically ! ! R37 R(20,41) 1.0823 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) 1.4048 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.4041 calculate D2E/DX2 analytically ! ! R42 R(25,44) 1.0792 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.3858 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.0829 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.3874 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0817 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.4039 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.0828 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.4023 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.083 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.429 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.2238 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 108.3765 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 120.5661 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.1291 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 130.3048 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 112.7231 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 102.9424 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 102.9956 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 107.1802 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 109.0273 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.3714 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 110.1366 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.2096 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.8455 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.5704 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 113.4826 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 106.2424 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 110.0544 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 108.3868 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 106.7994 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 112.3826 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.15 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.289 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.5001 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 111.3947 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 109.0314 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 123.3512 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 120.7712 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 115.8739 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 110.5636 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.7539 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 109.7242 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.8866 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.6233 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.2275 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.2659 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 120.4612 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 126.2401 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.4426 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 116.4583 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 124.099 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.3627 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 118.0948 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 119.5402 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.3698 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 119.1704 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.4595 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.0988 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 121.1041 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.7971 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.3503 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.4545 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 120.1951 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.4299 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 123.0259 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.5435 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.4146 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.4936 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 129.0916 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.4019 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.3831 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 122.215 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.661 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.8391 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.4999 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 114.5019 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.8309 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.6668 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 121.0229 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.3437 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.6318 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 120.9302 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 118.9777 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 120.0921 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.9527 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.2394 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.8075 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 120.0255 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.1919 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.7826 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 119.5683 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 120.136 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.2957 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 179.9424 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 179.9513 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.5093 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) 178.5526 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.3608 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) 179.4627 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -158.0365 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -38.8414 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 83.1361 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 179.8635 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) -0.1222 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -58.0779 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 61.6662 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) 179.1458 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 121.9044 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -118.3515 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -0.8719 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -0.0885 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) -179.7898 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) 179.9276 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 0.2263 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.5086 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) -178.4173 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.2257 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) -179.5903 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) 0.2984 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) -179.9272 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 0.2524 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) 179.9407 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.3515 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) 179.8788 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -51.5714 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 73.4431 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -169.5056 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -170.0498 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -45.0352 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 72.0161 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 68.004 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -166.9814 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -49.9301 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 65.8231 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -53.7173 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -173.7434 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -176.8387 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 63.6209 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -56.4052 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -55.8672 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -175.4076 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 64.5662 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -177.2521 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 3.4825 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 65.1642 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -114.1012 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -56.3535 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 124.3811 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 64.617 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -56.1719 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -175.5919 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -62.2851 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 176.926 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 57.506 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -178.7449 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.4662 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -58.9538 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 110.1249 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -72.104 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -124.0502 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 53.7209 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -6.6005 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 171.1705 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) 0.5651 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) -179.5095 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) 179.8636 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.211 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) 179.5092 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.0555 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.1912 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.2625 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) -179.9706 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) 0.0721 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.102 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.8553 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) -0.0684 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.9586 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.3776 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.5126 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) 0.1662 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) -179.6379 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) 179.9664 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) 0.1623 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) -173.4512 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) 6.6093 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) 6.7572 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) -173.1823 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) -179.9976 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) 0.0371 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) -0.0405 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) 179.9941 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.9826 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.0524 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.1258 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.8393 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) -179.6656 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) 0.7972 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) 0.2747 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) -179.2625 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) 179.713 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) -0.2282 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) -0.2284 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) 179.8304 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) -0.141 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.9022 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) 179.4039 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) -0.3573 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) 0.0494 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) -179.9016 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.9899 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) 0.0389 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) -0.0437 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) -179.9898 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) 179.7185 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) -0.2276 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) 0.0891 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) -179.9649 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) -179.9597 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.0136 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 0.737857 -1.716851 2.556730 2 9 0 -3.573730 -1.102438 1.767034 3 9 0 -7.065441 -1.199352 -1.365176 4 8 0 -0.921927 0.281489 -1.322625 5 7 0 -2.124012 2.079873 0.693403 6 7 0 1.557192 -1.019255 0.223980 7 7 0 -1.815578 2.802959 -0.417060 8 7 0 -3.439867 3.834104 0.760196 9 7 0 8.697336 0.943211 -1.606954 10 6 0 -1.584449 -0.207441 -0.170074 11 6 0 -0.889426 -1.562026 0.225878 12 6 0 -1.432554 0.827569 0.978886 13 6 0 -3.073993 -0.471800 -0.477981 14 6 0 -0.802717 -2.524720 -0.971761 15 6 0 0.477997 -1.379281 0.844179 16 6 0 -3.990205 -0.905400 0.480718 17 6 0 -3.579617 -0.297266 -1.770806 18 6 0 2.660690 -0.973219 1.055288 19 6 0 -5.326913 -1.156548 0.219595 20 6 0 -4.914713 -0.535698 -2.087627 21 6 0 -3.095302 2.714534 1.377723 22 6 0 2.402775 -1.318285 2.358603 23 6 0 -5.763294 -0.961661 -1.080481 24 6 0 3.964438 -0.570681 0.497201 25 6 0 -2.633827 3.840813 -0.331944 26 6 0 5.143782 -0.635357 1.257802 27 6 0 4.045088 -0.107756 -0.825915 28 6 0 6.361402 -0.247066 0.722005 29 6 0 5.259263 0.282490 -1.372114 30 6 0 6.428918 0.216859 -0.601308 31 6 0 7.682487 0.618059 -1.157840 32 1 0 -1.522523 -2.018323 0.989365 33 1 0 -0.372402 1.046942 1.109032 34 1 0 -1.832767 0.443318 1.914612 35 1 0 -0.159412 -2.112785 -1.747837 36 1 0 -1.792661 -2.707431 -1.393586 37 1 0 -0.388164 -3.481220 -0.646503 38 1 0 -1.076657 1.241660 -1.381761 39 1 0 -2.897515 0.026357 -2.545013 40 1 0 -5.996065 -1.489556 1.001540 41 1 0 -5.290089 -0.396509 -3.093104 42 1 0 -3.507871 2.336527 2.300345 43 1 0 3.078490 -1.358249 3.197732 44 1 0 -2.642838 4.621132 -1.077354 45 1 0 5.117872 -0.999021 2.277488 46 1 0 3.142198 -0.057421 -1.419443 47 1 0 7.262895 -0.303655 1.319207 48 1 0 5.307452 0.639192 -2.393497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.426161 0.000000 3 F 8.748749 4.691713 0.000000 4 O 4.668794 4.300384 6.319610 0.000000 5 N 5.106602 3.658069 6.277642 2.956952 0.000000 6 N 2.568983 5.358572 8.769701 3.198429 4.834895 7 N 5.982653 4.807650 6.669219 2.824265 1.360557 8 N 7.175933 5.039950 6.557261 4.826929 2.193915 9 N 9.368324 12.889823 15.909562 9.646187 11.121385 10 C 3.886757 2.917301 5.696791 1.416461 2.503703 11 C 2.846908 3.129196 6.387969 2.407793 3.873785 12 C 3.697884 2.988434 6.429031 2.419896 1.458725 13 C 5.028898 2.384855 4.153084 2.431513 2.964058 14 C 3.933989 4.147578 6.413509 2.830570 5.071575 15 C 1.764741 4.164709 7.862384 3.068059 4.331159 16 C 5.227126 1.366340 3.598723 3.751677 3.527005 17 C 6.275617 3.628312 3.623433 2.756653 3.720471 18 C 2.550412 6.276247 10.025339 4.479276 5.687329 19 C 6.523617 2.339048 2.352830 4.883676 4.577936 20 C 7.410581 4.120418 2.363896 4.146729 4.728991 21 C 5.976649 3.866489 6.213212 4.234991 1.347032 22 C 1.723386 6.009589 10.174861 5.211944 5.900184 23 C 7.487629 3.594767 1.353933 5.004287 5.063790 24 C 3.995772 7.662847 11.203656 5.283420 6.643279 25 C 7.113390 5.452051 6.790437 4.071958 2.100514 26 C 4.719006 8.744855 12.500529 6.655226 7.778936 27 C 4.996924 8.109203 11.177041 5.006942 6.719512 28 C 6.095140 10.026494 13.621427 7.583321 8.798733 29 C 6.314767 9.475971 12.413469 6.181388 7.874623 30 C 6.789743 10.363520 13.589955 7.386433 8.848712 31 C 8.214483 11.756591 14.860934 8.612571 10.086200 32 H 2.767099 2.377196 6.077706 3.315893 4.152661 33 H 3.311654 3.911688 7.480930 2.607844 2.075531 34 H 3.418589 2.332830 6.390325 3.366826 2.062641 35 H 4.414878 5.003267 6.976678 2.548486 5.234280 36 H 4.794765 3.967080 5.484279 3.113978 5.232934 37 H 3.826437 4.650978 7.092915 3.860055 5.977815 38 H 5.249472 4.652427 6.467175 0.974355 2.471004 39 H 6.502497 4.508347 4.501776 2.337150 3.911850 40 H 6.914910 2.569736 2.613260 5.855358 5.275278 41 H 8.366604 5.202419 2.604259 4.761840 5.522152 42 H 5.875526 3.480695 6.212470 4.902673 2.136165 43 H 2.453170 6.809138 11.124060 6.255054 6.719998 44 H 8.050198 6.458821 7.315756 4.674848 3.140504 45 H 4.447223 8.707193 12.717793 7.147006 8.027066 46 H 4.934016 7.506623 10.271458 4.079381 6.063424 47 H 6.790044 10.875249 14.605115 8.620497 9.704991 48 H 7.137008 9.960858 12.550943 6.330868 8.175033 6 7 8 9 10 6 N 0.000000 7 N 5.137687 0.000000 8 N 6.986646 2.255550 0.000000 9 N 7.627926 10.742247 12.699305 0.000000 10 C 3.268673 3.029346 4.543354 10.445273 0.000000 11 C 2.506101 4.508240 5.992367 10.076779 1.573129 12 C 3.594332 2.448988 3.621655 10.455363 1.553843 13 C 4.715965 3.508756 4.495304 11.909702 1.543837 14 C 3.043910 5.451399 7.098513 10.133164 2.573634 15 C 1.295734 4.933797 6.521971 8.885919 2.579846 16 C 5.554501 4.391689 4.779527 12.990359 2.588115 17 C 5.557629 3.815214 4.847032 12.340551 2.559513 18 C 1.382354 6.038569 7.772660 6.870322 4.484321 19 C 6.885475 5.330338 5.362817 14.297721 3.880552 20 C 6.889333 4.852016 5.420372 13.700587 3.856867 21 C 6.076019 2.206074 1.324199 12.292770 3.635422 22 C 2.315394 6.517934 7.952263 7.775700 4.850375 23 C 7.436024 5.495176 5.637887 14.595051 4.342860 24 C 2.463880 6.754696 8.619457 5.396263 5.600656 25 C 6.441580 1.324355 1.357393 11.765075 4.185183 26 C 3.752305 7.941025 9.690341 4.829746 6.891374 27 C 2.850042 6.556435 8.606890 4.833008 5.668488 28 C 4.891292 8.801314 10.617074 3.506765 7.995869 29 C 4.236435 7.570883 9.635121 3.508853 6.965725 30 C 5.093407 8.642545 10.598635 2.585466 8.036171 31 C 6.489181 9.774241 11.735781 1.156436 9.355920 32 H 3.326950 5.030773 6.162761 10.952492 2.151145 33 H 2.962401 2.737757 4.159243 9.468236 2.163018 34 H 4.060687 3.317363 3.925924 11.114602 2.197968 35 H 2.833830 5.355221 7.239965 9.370215 2.854890 36 H 4.085092 5.596297 7.081225 11.109129 2.791108 37 H 3.256289 6.448338 8.050196 10.151077 3.517913 38 H 3.824566 1.978461 4.110171 9.781141 1.955999 39 H 5.348367 3.661733 5.071241 11.668810 2.723809 40 H 7.607724 6.157482 5.910478 15.120139 4.741186 41 H 7.633880 5.428632 6.014095 14.129811 4.723518 42 H 6.420859 3.235074 2.149284 12.890903 4.034142 43 H 3.357450 7.371179 8.682804 7.742943 5.865959 44 H 7.151761 2.103830 2.152036 11.933445 5.025780 45 H 4.110444 8.353944 9.944655 5.627941 7.179016 46 H 2.477541 5.810860 7.950998 5.647652 4.891280 47 H 5.853773 9.751120 11.488370 3.489229 8.972330 48 H 4.864780 7.702321 9.832031 3.493191 7.291001 11 12 13 14 15 11 C 0.000000 12 C 2.563625 0.000000 13 C 2.540933 2.550518 0.000000 14 C 1.539039 3.929321 3.101128 0.000000 15 C 1.511799 2.922078 3.897212 2.499980 0.000000 16 C 3.179769 3.129365 1.395190 3.859012 4.507937 17 C 3.580991 3.665506 1.399112 3.648452 4.947033 18 C 3.692958 4.472508 5.957258 4.302473 2.230157 19 C 4.455979 4.436133 2.455839 4.874380 5.842662 20 C 4.754850 4.836055 2.446078 4.702114 6.195841 21 C 4.947889 2.546456 3.687386 6.182703 5.460079 22 C 3.930205 4.606307 6.225571 4.777237 2.449892 23 C 5.081497 5.118364 2.799163 5.202144 6.544650 24 C 4.961489 5.595950 7.106354 5.357414 3.595761 25 C 5.704803 3.498710 4.337477 6.654498 6.190000 26 C 6.190572 6.742859 8.400685 6.625820 4.742790 27 C 5.250771 5.842662 7.136869 5.418874 4.138856 28 C 7.385781 7.871885 9.514049 7.705916 5.992602 29 C 6.615299 7.113700 8.414961 6.692406 5.525752 30 C 7.576729 8.041935 9.528629 7.742740 6.328550 31 C 8.952382 9.364480 10.832907 9.050435 7.739646 32 H 1.091756 2.847333 2.636644 2.149552 2.105122 33 H 2.802497 1.090406 3.481922 4.155917 2.584548 34 H 2.786237 1.087843 2.846503 4.266311 3.131665 35 H 2.175272 4.207325 3.577729 1.088956 2.768188 36 H 2.179554 4.272532 2.734628 1.091471 3.453616 37 H 2.166938 4.722108 4.037163 1.092034 2.718550 38 H 3.237316 2.422971 2.782465 3.798522 3.773738 39 H 3.772694 3.899476 2.133524 3.656678 4.985631 40 H 5.165720 5.118125 3.429769 5.651225 6.476913 41 H 5.633819 5.741084 3.428648 5.400545 7.052579 42 H 5.134041 2.886200 3.974172 6.454166 5.640461 43 H 4.961632 5.481843 7.221475 5.814559 3.507452 44 H 6.557768 4.481522 5.146173 7.379729 7.031136 45 H 6.372888 6.923214 8.658939 6.923782 4.871079 46 H 4.607050 5.240568 6.300721 4.674435 3.737548 47 H 8.321009 8.775324 10.493302 8.673855 6.886033 48 H 7.078685 7.538975 8.669032 7.026083 6.154707 16 17 18 19 20 16 C 0.000000 17 C 2.368073 0.000000 18 C 6.676012 6.883688 0.000000 19 C 1.384937 2.784440 8.033294 0.000000 20 C 2.754594 1.392734 8.213165 2.424590 0.000000 21 C 3.835282 4.383918 6.843606 4.615910 5.087526 22 C 6.675861 7.340539 1.372669 8.021820 8.598083 23 C 2.363124 2.384621 8.690521 1.385138 1.384152 24 C 7.961699 7.882346 1.474197 9.313942 9.247804 25 C 5.002671 4.482024 7.289118 5.703554 5.238197 26 C 9.170959 9.240371 2.514141 10.534940 10.600714 27 C 8.179820 7.685366 2.490886 9.488280 9.058316 28 C 10.375326 10.248925 3.785979 11.734406 11.624461 29 C 9.507719 8.866840 3.771162 10.801458 10.231870 30 C 10.535101 10.089738 4.284873 11.864219 11.465315 31 C 11.885182 11.315853 5.713891 13.201934 12.684050 32 H 2.754409 3.848664 4.312292 3.976001 4.813835 33 H 4.158715 4.515151 3.644666 5.494875 5.775462 34 H 2.920553 4.145148 4.789173 4.200204 5.145365 35 H 4.593387 3.872265 4.136314 5.611439 5.021509 36 H 3.404340 3.023971 5.369993 4.183124 3.865918 37 H 4.569483 4.646181 4.299032 5.526795 5.589507 38 H 4.070314 2.963858 4.981232 5.136187 4.288114 39 H 3.349207 1.081384 6.697385 3.865785 2.143408 40 H 2.153130 3.866093 8.672306 1.081710 3.409123 41 H 3.836779 2.164264 8.986471 3.398969 1.082250 42 H 3.748837 4.849359 7.110256 4.454213 5.429842 43 H 7.586415 8.375108 2.216500 8.919685 9.617843 44 H 5.897927 5.054608 7.998272 6.501379 5.724942 45 H 9.284084 9.619119 2.744482 10.646750 10.950875 46 H 7.429728 6.735264 2.682319 8.695998 8.098706 47 H 11.300328 11.274231 4.658138 12.666485 12.647312 48 H 9.853593 8.957940 4.636738 11.096966 10.294007 21 22 23 24 25 21 C 0.000000 22 C 6.888731 0.000000 23 C 5.164820 8.867873 0.000000 24 C 7.836319 2.542150 9.862592 0.000000 25 C 2.098673 7.695629 5.780799 7.980343 0.000000 26 C 8.894867 3.031712 11.159675 1.404830 9.113429 27 C 7.987898 3.782028 9.848772 1.404079 7.774517 28 C 9.931278 4.415506 12.278756 2.429135 9.936584 29 C 9.125525 4.963895 11.096383 2.428746 8.720349 30 C 10.043192 5.227577 12.258407 2.810800 9.764166 31 C 11.268764 6.632509 13.538484 4.239829 10.839492 32 H 5.002439 4.215784 4.835797 5.696020 6.108218 33 H 3.204254 3.854522 6.155499 4.668964 3.872489 34 H 2.653426 4.608708 5.137470 6.053498 4.151106 35 H 6.456902 4.904985 5.759683 4.942107 6.600970 36 H 6.226937 5.797442 4.348755 6.425338 6.686864 37 H 7.057865 4.636625 5.952188 5.359519 7.665124 38 H 3.722773 5.714026 5.187481 5.676947 3.206632 39 H 4.759546 7.344834 3.366560 7.529802 4.417837 40 H 5.121553 8.509492 2.160478 10.015503 6.441712 41 H 5.872306 9.473698 2.143355 9.928087 5.712674 42 H 1.079043 6.949588 5.234020 8.218187 3.155278 43 H 7.616804 1.078112 9.830439 2.949244 8.492316 44 H 3.141217 8.517083 6.395689 8.549284 1.079174 45 H 9.058493 2.735007 11.387587 2.164095 9.503787 46 H 7.376604 4.050946 8.957697 2.147799 7.052755 47 H 10.789121 5.072532 13.261715 3.409811 10.855783 48 H 9.441156 5.903501 11.262689 3.409341 8.807059 26 27 28 29 30 26 C 0.000000 27 C 2.413994 0.000000 28 C 1.385801 2.789404 0.000000 29 C 2.787873 1.387388 2.424969 0.000000 30 C 2.415395 2.416292 1.403902 1.402335 0.000000 31 C 3.721747 3.723930 2.455102 2.455715 1.429030 32 H 6.813537 6.159854 8.084869 7.540752 8.411402 33 H 5.768930 4.958989 6.867923 6.201300 7.062029 34 H 7.089935 6.508713 8.309232 7.818268 8.639246 35 H 6.272202 4.748463 7.218174 5.936374 7.081515 36 H 7.709578 6.415597 8.775982 7.659616 8.762051 37 H 6.505977 5.573704 7.608495 6.825353 7.755671 38 H 7.013155 5.325614 7.871903 6.408118 7.615312 39 H 8.919737 7.153531 9.822204 8.244653 9.528726 40 H 11.175487 10.299209 12.422918 11.638590 12.643621 41 H 11.307215 9.610883 12.261103 10.710354 11.996683 42 H 9.207067 8.532011 10.323209 9.724642 10.566568 43 H 2.924267 4.322937 4.259280 5.322714 5.304624 44 H 9.680655 8.194752 10.392949 9.019640 10.095593 45 H 1.082905 3.402401 2.128692 3.870640 3.388903 46 H 3.392343 1.081674 3.871051 2.144701 3.398103 47 H 2.145795 3.872235 1.082840 3.406071 2.157506 48 H 3.870819 2.146813 3.406261 1.082950 2.155920 31 32 33 34 35 31 C 0.000000 32 H 9.812911 0.000000 33 H 8.378777 3.276118 0.000000 34 H 10.000528 2.648020 1.773693 0.000000 35 H 8.324722 3.059292 4.265083 4.769414 0.000000 36 H 10.044546 2.495255 4.730280 4.568698 1.773866 37 H 9.066475 2.470405 4.856583 4.903895 1.771406 38 H 8.784169 4.055678 2.595754 3.474928 3.496806 39 H 10.686945 4.308496 4.557393 4.603889 3.564915 40 H 14.007418 4.504699 6.170166 4.680037 6.481821 41 H 13.155316 5.787174 6.627605 6.142932 5.574872 42 H 11.837918 4.962357 3.593525 2.557147 6.884499 43 H 6.638795 5.146058 4.696410 5.386324 5.959193 44 H 11.074449 7.043351 4.765501 5.202135 7.208508 45 H 4.581886 6.840548 5.974476 7.107982 6.730040 46 H 4.597710 5.604206 4.468246 6.009737 3.902946 47 H 2.676076 8.957257 7.756677 9.145684 8.232275 48 H 2.677328 8.071846 6.685411 8.341516 6.154418 36 37 38 39 40 36 H 0.000000 37 H 1.769038 0.000000 38 H 4.013493 4.829102 0.000000 39 H 3.165451 4.712141 2.479040 0.000000 40 H 4.988832 6.175056 6.110666 4.947427 0.000000 41 H 4.523353 6.287303 4.833767 2.490710 4.296424 42 H 6.482946 7.229292 4.546145 5.402491 4.745199 43 H 6.828515 5.594894 6.707946 8.402909 9.337454 44 H 7.384487 8.421241 3.737167 4.830201 7.273681 45 H 8.009428 6.710251 7.535446 9.410331 11.197690 46 H 5.601434 4.978282 4.414496 6.144270 9.561381 47 H 9.753998 8.514671 8.901200 10.875432 13.315678 48 H 7.912732 7.243606 6.491797 8.229217 11.992803 41 42 43 44 45 41 H 0.000000 42 H 6.303577 0.000000 43 H 10.513453 7.605052 0.000000 44 H 6.020624 4.168520 9.314664 0.000000 45 H 11.727402 9.248235 2.266049 10.152326 0.000000 46 H 8.603464 7.986941 4.797346 7.447988 4.296184 47 H 13.306184 11.132950 4.706407 11.319036 2.450093 48 H 10.670990 10.130302 6.341915 8.988615 4.953562 46 47 48 46 H 0.000000 47 H 4.953885 0.000000 48 H 2.474343 4.300801 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): 0.2704827 0.0618227 0.0587839 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 3074.9345960109 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.95D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-110302.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 3.11D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1641 987. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2791. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2293 79. Error on total polarization charges = 0.01250 SCF Done: E(RB3LYP) = -1795.81507882 A.U. after 2 cycles NFock= 2 Conv=0.20D-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 0.13926477D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 49 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2280, EpsInf= 2.1319) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2280, EpsInf= 2.1319) 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= 5.02D+02 1.13D+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= 1.19D+02 1.91D+00. 144 vectors produced by pass 2 Test12= 7.80D-14 1.00D-09 XBig12= 2.31D+00 2.01D-01. 144 vectors produced by pass 3 Test12= 7.80D-14 1.00D-09 XBig12= 1.48D-02 8.08D-03. 144 vectors produced by pass 4 Test12= 7.80D-14 1.00D-09 XBig12= 5.16D-05 5.36D-04. 143 vectors produced by pass 5 Test12= 7.80D-14 1.00D-09 XBig12= 8.82D-08 1.74D-05. 75 vectors produced by pass 6 Test12= 7.80D-14 1.00D-09 XBig12= 1.28D-10 1.08D-06. 3 vectors produced by pass 7 Test12= 7.80D-14 1.00D-09 XBig12= 2.00D-13 6.21D-08. 3 vectors produced by pass 8 Test12= 7.80D-14 1.00D-09 XBig12= 5.57D-14 1.35D-08. 3 vectors produced by pass 9 Test12= 7.80D-14 1.00D-09 XBig12= 1.68D-13 2.24D-08. 3 vectors produced by pass 10 Test12= 7.80D-14 1.00D-09 XBig12= 7.96D-14 1.40D-08. 3 vectors produced by pass 11 Test12= 7.80D-14 1.00D-09 XBig12= 2.50D-13 3.36D-08. 3 vectors produced by pass 12 Test12= 7.80D-14 1.00D-09 XBig12= 1.24D-13 1.55D-08. 3 vectors produced by pass 13 Test12= 7.80D-14 1.00D-09 XBig12= 2.04D-13 3.28D-08. 3 vectors produced by pass 14 Test12= 7.80D-14 1.00D-09 XBig12= 1.43D-13 1.75D-08. 3 vectors produced by pass 15 Test12= 7.80D-14 1.00D-09 XBig12= 7.98D-14 1.84D-08. 2 vectors produced by pass 16 Test12= 7.80D-14 1.00D-09 XBig12= 6.74D-14 1.42D-08. 1 vectors produced by pass 17 Test12= 7.80D-14 1.00D-09 XBig12= 2.96D-15 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 971 with 147 vectors. Isotropic polarizability for W= 0.000000 376.47 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 -- -88.90228 -24.71757 -24.70895 -19.13562 -14.42515 Alpha occ. eigenvalues -- -14.36353 -14.33190 -14.32638 -14.32280 -10.28979 Alpha occ. eigenvalues -- -10.28519 -10.27690 -10.25992 -10.25952 -10.24389 Alpha occ. eigenvalues -- -10.24096 -10.23433 -10.22901 -10.22300 -10.22194 Alpha occ. eigenvalues -- -10.21697 -10.21629 -10.21267 -10.20786 -10.20746 Alpha occ. eigenvalues -- -10.20627 -10.20537 -10.20159 -10.20033 -10.19603 Alpha occ. eigenvalues -- -10.17221 -7.98857 -5.95115 -5.94755 -5.94494 Alpha occ. eigenvalues -- -1.25463 -1.24779 -1.10717 -1.05078 -0.98982 Alpha occ. eigenvalues -- -0.92994 -0.92474 -0.89753 -0.89068 -0.86969 Alpha occ. eigenvalues -- -0.83895 -0.82129 -0.81229 -0.78856 -0.78280 Alpha occ. eigenvalues -- -0.77762 -0.76153 -0.74252 -0.68836 -0.67127 Alpha occ. eigenvalues -- -0.65726 -0.65371 -0.65345 -0.64133 -0.62366 Alpha occ. eigenvalues -- -0.61761 -0.60372 -0.58607 -0.57346 -0.56319 Alpha occ. eigenvalues -- -0.55771 -0.55159 -0.53976 -0.53128 -0.51732 Alpha occ. eigenvalues -- -0.51332 -0.50365 -0.49477 -0.49062 -0.48703 Alpha occ. eigenvalues -- -0.48054 -0.47370 -0.46930 -0.46412 -0.45743 Alpha occ. eigenvalues -- -0.45540 -0.45164 -0.44860 -0.44497 -0.44088 Alpha occ. eigenvalues -- -0.42925 -0.41808 -0.41509 -0.41077 -0.40484 Alpha occ. eigenvalues -- -0.39619 -0.38894 -0.38653 -0.38341 -0.38021 Alpha occ. eigenvalues -- -0.37776 -0.37682 -0.37307 -0.36545 -0.36311 Alpha occ. eigenvalues -- -0.34727 -0.34258 -0.31931 -0.31093 -0.30809 Alpha occ. eigenvalues -- -0.30550 -0.29797 -0.29239 -0.28881 -0.28407 Alpha occ. eigenvalues -- -0.28283 -0.27036 -0.24355 Alpha virt. eigenvalues -- -0.08053 -0.05063 -0.04182 -0.03503 -0.02951 Alpha virt. eigenvalues -- -0.02723 -0.01729 -0.01382 -0.00300 -0.00083 Alpha virt. eigenvalues -- 0.00396 0.00572 0.00951 0.01283 0.01512 Alpha virt. eigenvalues -- 0.01805 0.01884 0.02167 0.02214 0.02330 Alpha virt. eigenvalues -- 0.02839 0.03092 0.03807 0.04252 0.04271 Alpha virt. eigenvalues -- 0.04652 0.04803 0.04941 0.05082 0.05871 Alpha virt. eigenvalues -- 0.06178 0.06455 0.06529 0.07149 0.07261 Alpha virt. eigenvalues -- 0.07654 0.07821 0.07909 0.08417 0.08674 Alpha virt. eigenvalues -- 0.08832 0.08991 0.09268 0.09617 0.10063 Alpha virt. eigenvalues -- 0.10211 0.10294 0.10522 0.10814 0.10997 Alpha virt. eigenvalues -- 0.11082 0.11469 0.11597 0.11738 0.11918 Alpha virt. eigenvalues -- 0.12131 0.12249 0.12324 0.12525 0.12714 Alpha virt. eigenvalues -- 0.12754 0.12954 0.13112 0.13253 0.13574 Alpha virt. eigenvalues -- 0.13712 0.13857 0.14090 0.14214 0.14379 Alpha virt. eigenvalues -- 0.14640 0.14866 0.15078 0.15354 0.15645 Alpha virt. eigenvalues -- 0.15808 0.15992 0.16121 0.16412 0.16483 Alpha virt. eigenvalues -- 0.16571 0.16974 0.17180 0.17358 0.17481 Alpha virt. eigenvalues -- 0.17641 0.17959 0.18132 0.18320 0.18790 Alpha virt. eigenvalues -- 0.19042 0.19197 0.19333 0.19503 0.19605 Alpha virt. eigenvalues -- 0.20183 0.20290 0.20590 0.20766 0.21099 Alpha virt. eigenvalues -- 0.21368 0.21405 0.22026 0.22322 0.22401 Alpha virt. eigenvalues -- 0.22603 0.22667 0.22974 0.23186 0.23611 Alpha virt. eigenvalues -- 0.23790 0.23925 0.24173 0.24319 0.24488 Alpha virt. eigenvalues -- 0.24678 0.25235 0.25481 0.25573 0.25667 Alpha virt. eigenvalues -- 0.25878 0.25980 0.26227 0.26499 0.26589 Alpha virt. eigenvalues -- 0.26887 0.27111 0.27495 0.27577 0.27838 Alpha virt. eigenvalues -- 0.27919 0.28071 0.28315 0.28669 0.29001 Alpha virt. eigenvalues -- 0.29099 0.29381 0.29459 0.29759 0.30326 Alpha virt. eigenvalues -- 0.30438 0.30652 0.30883 0.31065 0.31092 Alpha virt. eigenvalues -- 0.31648 0.31866 0.32320 0.32433 0.32909 Alpha virt. eigenvalues -- 0.32947 0.33279 0.33476 0.34087 0.34314 Alpha virt. eigenvalues -- 0.34586 0.34674 0.35003 0.35613 0.35738 Alpha virt. eigenvalues -- 0.36131 0.36338 0.36558 0.36730 0.37401 Alpha virt. eigenvalues -- 0.37866 0.37913 0.38415 0.38812 0.39150 Alpha virt. eigenvalues -- 0.39748 0.40015 0.40332 0.40716 0.41056 Alpha virt. eigenvalues -- 0.41346 0.41488 0.41678 0.42445 0.42961 Alpha virt. eigenvalues -- 0.43319 0.43723 0.43913 0.44104 0.44769 Alpha virt. eigenvalues -- 0.44867 0.45441 0.46416 0.46565 0.47028 Alpha virt. eigenvalues -- 0.47403 0.47735 0.48029 0.49311 0.49671 Alpha virt. eigenvalues -- 0.50301 0.50740 0.51288 0.52610 0.53598 Alpha virt. eigenvalues -- 0.54087 0.54196 0.55035 0.55523 0.55736 Alpha virt. eigenvalues -- 0.56360 0.56854 0.57279 0.57833 0.58135 Alpha virt. eigenvalues -- 0.58469 0.58825 0.59325 0.59620 0.59856 Alpha virt. eigenvalues -- 0.60180 0.60676 0.61562 0.61830 0.62368 Alpha virt. eigenvalues -- 0.62817 0.63076 0.63364 0.63641 0.64041 Alpha virt. eigenvalues -- 0.64166 0.64545 0.65158 0.65403 0.65685 Alpha virt. eigenvalues -- 0.66360 0.67035 0.67708 0.68016 0.68563 Alpha virt. eigenvalues -- 0.68941 0.69005 0.69690 0.70066 0.70229 Alpha virt. eigenvalues -- 0.70524 0.71159 0.71832 0.72030 0.72295 Alpha virt. eigenvalues -- 0.72662 0.73026 0.73802 0.74023 0.74798 Alpha virt. eigenvalues -- 0.75290 0.75644 0.76217 0.76345 0.76755 Alpha virt. eigenvalues -- 0.77008 0.77322 0.78000 0.78390 0.78574 Alpha virt. eigenvalues -- 0.79170 0.79896 0.80229 0.80523 0.81199 Alpha virt. eigenvalues -- 0.82049 0.82229 0.82754 0.83246 0.84280 Alpha virt. eigenvalues -- 0.84459 0.85982 0.86254 0.87033 0.87580 Alpha virt. eigenvalues -- 0.87720 0.88334 0.88860 0.89091 0.89480 Alpha virt. eigenvalues -- 0.89866 0.90000 0.90170 0.90647 0.91143 Alpha virt. eigenvalues -- 0.91688 0.91863 0.92500 0.93047 0.93631 Alpha virt. eigenvalues -- 0.94042 0.94387 0.94805 0.95403 0.95571 Alpha virt. eigenvalues -- 0.96295 0.96847 0.97360 0.97595 0.98063 Alpha virt. eigenvalues -- 0.98689 0.99008 0.99319 1.00455 1.00940 Alpha virt. eigenvalues -- 1.01254 1.01335 1.02408 1.03011 1.03286 Alpha virt. eigenvalues -- 1.03735 1.04599 1.05171 1.05708 1.05846 Alpha virt. eigenvalues -- 1.06015 1.06389 1.07069 1.07828 1.08565 Alpha virt. eigenvalues -- 1.09180 1.10199 1.10436 1.11376 1.12368 Alpha virt. eigenvalues -- 1.13202 1.13747 1.14340 1.15623 1.16212 Alpha virt. eigenvalues -- 1.17383 1.17711 1.18107 1.18941 1.20847 Alpha virt. eigenvalues -- 1.21248 1.23429 1.23644 1.25039 1.27139 Alpha virt. eigenvalues -- 1.27706 1.27933 1.29202 1.29520 1.30200 Alpha virt. eigenvalues -- 1.30614 1.31685 1.32335 1.33429 1.34308 Alpha virt. eigenvalues -- 1.35209 1.36539 1.37289 1.37656 1.38943 Alpha virt. eigenvalues -- 1.39600 1.41251 1.43061 1.43908 1.44146 Alpha virt. eigenvalues -- 1.44883 1.45460 1.46552 1.47310 1.48246 Alpha virt. eigenvalues -- 1.48937 1.49486 1.49910 1.50339 1.50645 Alpha virt. eigenvalues -- 1.51436 1.51699 1.51948 1.52346 1.52780 Alpha virt. eigenvalues -- 1.53707 1.54673 1.54847 1.55249 1.55694 Alpha virt. eigenvalues -- 1.56372 1.57208 1.57892 1.58759 1.59290 Alpha virt. eigenvalues -- 1.59849 1.60328 1.61000 1.61429 1.61699 Alpha virt. eigenvalues -- 1.62504 1.63176 1.64602 1.65105 1.66507 Alpha virt. eigenvalues -- 1.66907 1.67643 1.67971 1.68080 1.68558 Alpha virt. eigenvalues -- 1.69316 1.69599 1.70661 1.71546 1.72191 Alpha virt. eigenvalues -- 1.72998 1.73665 1.73929 1.74370 1.75022 Alpha virt. eigenvalues -- 1.75296 1.75753 1.76044 1.77323 1.78033 Alpha virt. eigenvalues -- 1.78528 1.79086 1.79983 1.81023 1.81763 Alpha virt. eigenvalues -- 1.82638 1.83272 1.84249 1.85659 1.87466 Alpha virt. eigenvalues -- 1.87899 1.88776 1.88937 1.89960 1.90445 Alpha virt. eigenvalues -- 1.91191 1.91857 1.92719 1.93213 1.93927 Alpha virt. eigenvalues -- 1.94880 1.95201 1.95487 1.95771 1.96566 Alpha virt. eigenvalues -- 1.97098 1.97957 1.98559 1.98986 1.99079 Alpha virt. eigenvalues -- 1.99718 2.00839 2.01297 2.02922 2.04615 Alpha virt. eigenvalues -- 2.05092 2.06022 2.06773 2.07600 2.08394 Alpha virt. eigenvalues -- 2.08759 2.08918 2.09827 2.10324 2.11431 Alpha virt. eigenvalues -- 2.11799 2.12282 2.13504 2.13989 2.15014 Alpha virt. eigenvalues -- 2.16187 2.17031 2.19232 2.20683 2.20921 Alpha virt. eigenvalues -- 2.22306 2.23660 2.24606 2.26860 2.27819 Alpha virt. eigenvalues -- 2.28539 2.30946 2.31373 2.31992 2.33436 Alpha virt. eigenvalues -- 2.33971 2.34907 2.35397 2.36081 2.37966 Alpha virt. eigenvalues -- 2.39481 2.40855 2.43207 2.43253 2.44228 Alpha virt. eigenvalues -- 2.44717 2.45542 2.46037 2.46639 2.47026 Alpha virt. eigenvalues -- 2.49131 2.51467 2.52500 2.54690 2.55498 Alpha virt. eigenvalues -- 2.57893 2.59016 2.59784 2.60382 2.60765 Alpha virt. eigenvalues -- 2.61911 2.62295 2.62856 2.63543 2.64009 Alpha virt. eigenvalues -- 2.65329 2.66090 2.66985 2.68416 2.69148 Alpha virt. eigenvalues -- 2.69753 2.70792 2.70880 2.71193 2.72013 Alpha virt. eigenvalues -- 2.72310 2.73324 2.73988 2.74772 2.75567 Alpha virt. eigenvalues -- 2.76144 2.76473 2.77613 2.78671 2.79024 Alpha virt. eigenvalues -- 2.79596 2.80323 2.80765 2.81690 2.81989 Alpha virt. eigenvalues -- 2.82327 2.83899 2.84712 2.85126 2.85815 Alpha virt. eigenvalues -- 2.86167 2.87067 2.88474 2.89532 2.90262 Alpha virt. eigenvalues -- 2.91016 2.91380 2.92392 2.93314 2.95104 Alpha virt. eigenvalues -- 2.95272 2.95775 2.97650 2.98011 2.98477 Alpha virt. eigenvalues -- 2.98611 3.01155 3.02630 3.03545 3.05384 Alpha virt. eigenvalues -- 3.06172 3.07665 3.08183 3.09156 3.09948 Alpha virt. eigenvalues -- 3.11453 3.12815 3.13837 3.14291 3.14913 Alpha virt. eigenvalues -- 3.16830 3.18571 3.19946 3.20270 3.20335 Alpha virt. eigenvalues -- 3.22428 3.25326 3.25865 3.27224 3.29532 Alpha virt. eigenvalues -- 3.33178 3.35264 3.36895 3.39022 3.42616 Alpha virt. eigenvalues -- 3.43255 3.47102 3.49840 3.51668 3.53355 Alpha virt. eigenvalues -- 3.54551 3.55852 3.57252 3.57704 3.61280 Alpha virt. eigenvalues -- 3.63234 3.67156 3.68555 3.70947 3.73956 Alpha virt. eigenvalues -- 3.77152 3.77676 3.78411 3.81241 3.81849 Alpha virt. eigenvalues -- 3.82676 3.84168 3.84406 3.88784 3.90644 Alpha virt. eigenvalues -- 3.91687 3.92512 3.93782 3.94694 3.96760 Alpha virt. eigenvalues -- 3.97967 3.99013 4.00222 4.01338 4.03181 Alpha virt. eigenvalues -- 4.05371 4.06286 4.07460 4.09945 4.11020 Alpha virt. eigenvalues -- 4.12223 4.15431 4.16270 4.19034 4.20374 Alpha virt. eigenvalues -- 4.23728 4.27623 4.33145 4.46665 4.47851 Alpha virt. eigenvalues -- 4.58691 4.61516 4.66231 4.80257 4.81086 Alpha virt. eigenvalues -- 4.82483 4.85697 4.87194 5.07425 5.09265 Alpha virt. eigenvalues -- 5.23812 5.42600 5.49951 5.71735 6.32070 Alpha virt. eigenvalues -- 6.38629 6.42999 6.51381 6.70591 6.79635 Alpha virt. eigenvalues -- 8.06216 17.30976 17.51301 17.54182 23.55250 Alpha virt. eigenvalues -- 23.58668 23.75449 23.76973 23.85515 23.86408 Alpha virt. eigenvalues -- 23.88537 23.89615 23.92335 23.92933 23.93850 Alpha virt. eigenvalues -- 23.94002 23.97094 24.00577 24.00919 24.05589 Alpha virt. eigenvalues -- 24.08079 24.08195 24.09448 24.16090 24.16527 Alpha virt. eigenvalues -- 24.45679 35.47883 35.52517 35.65921 35.67753 Alpha virt. eigenvalues -- 35.88813 50.00655 66.78623 66.82280 189.25160 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.997519 -0.006257 0.000016 0.004275 -0.060823 0.493945 2 F -0.006257 8.995890 -0.000786 0.000016 0.013133 -0.000497 3 F 0.000016 -0.000786 9.153602 0.000001 -0.000018 0.000000 4 O 0.004275 0.000016 0.000001 7.836791 0.029313 0.010237 5 N -0.060823 0.013133 -0.000018 0.029313 7.956904 -0.018916 6 N 0.493945 -0.000497 0.000000 0.010237 -0.018916 7.038170 7 N -0.014051 -0.003600 -0.000065 0.065529 0.211090 -0.004299 8 N -0.000088 0.000015 0.000029 -0.000734 0.054763 -0.000486 9 N 0.000033 -0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C -0.592768 -0.075417 0.002749 0.650408 -0.704355 -0.204107 11 C 0.283795 -0.051305 0.001433 -0.089991 -0.180608 -0.322471 12 C 0.505311 -0.111581 0.001034 -0.214261 -1.238816 0.108158 13 C -0.155645 -0.363230 0.001695 -0.423213 0.016728 -0.059088 14 C 0.043776 0.007924 -0.000249 -0.038656 -0.061374 0.201902 15 C -3.905419 -0.001591 -0.000027 -0.168460 0.048754 -0.648608 16 C -0.107868 0.704668 -0.025714 -0.042678 0.603829 -0.040392 17 C 0.068557 0.064916 -0.058401 0.123378 0.447352 0.005350 18 C 3.833641 0.005111 0.000000 -0.023462 -0.000804 0.701548 19 C -0.075843 -0.077651 -0.226126 0.066231 0.049749 -0.004324 20 C 0.026294 0.004110 -0.214945 0.144736 -0.059875 0.004747 21 C 0.005815 -0.003687 -0.000610 -0.014448 -0.100752 0.006408 22 C -4.455887 -0.001788 -0.000001 -0.005400 -0.002973 -0.580231 23 C -0.009504 0.057016 0.579186 0.007461 0.105123 -0.001683 24 C 0.295140 0.000412 0.000000 -0.005216 -0.006088 -0.448963 25 C -0.001842 -0.000415 0.000101 0.003018 -0.210168 0.002032 26 C -0.652707 0.000099 -0.000000 -0.001376 -0.002119 -0.307037 27 C 0.945550 -0.000221 0.000000 0.002812 0.007049 0.603676 28 C -0.227567 0.000004 -0.000000 -0.000392 -0.000447 -0.067466 29 C 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0.000297 -0.630264 -0.009692 0.087578 -0.054504 0.211947 14 C -0.000556 -0.283868 -0.034457 0.005691 0.384339 0.510820 15 C 0.062860 0.283133 0.002435 0.167993 -0.013070 -0.170297 16 C -0.000099 0.019041 0.037444 0.032240 0.006930 0.045715 17 C 0.000211 -0.061062 0.086850 -0.070951 0.010144 0.070314 18 C 0.317799 0.299558 -0.069633 -0.099824 0.025387 0.005850 19 C 0.000001 0.410925 -0.015651 -0.037694 -0.007054 -0.047758 20 C 0.000011 0.040749 0.011267 -0.002081 0.004260 -0.059515 21 C -0.000022 -0.000637 -0.028693 0.005387 -0.000134 -0.002107 22 C -0.028961 -0.013293 0.032322 0.049780 -0.000589 -0.000918 23 C -0.000001 -0.008038 0.013017 -0.001875 0.001943 0.045341 24 C -2.219725 0.031010 0.014038 0.000626 0.012853 -0.001832 25 C 0.000005 -0.001484 -0.008884 -0.013347 -0.000005 0.001001 26 C -0.835122 0.029821 -0.001134 -0.002952 0.005685 -0.000279 27 C -0.505719 -0.040501 -0.024594 -0.001144 -0.008250 0.001778 28 C 0.687784 0.002036 0.001030 -0.000003 0.001353 -0.000190 29 C -0.390021 -0.011016 -0.010560 -0.000657 -0.015925 0.000876 30 C -12.034267 -0.002146 0.000204 0.000451 -0.000086 -0.000181 31 C 23.805328 -0.000327 -0.000186 0.000095 -0.000652 -0.000048 32 H -0.000327 0.778252 -0.009984 -0.011799 0.008614 -0.031887 33 H -0.000186 -0.009984 0.644092 -0.055294 -0.000110 0.004650 34 H 0.000095 -0.011799 -0.055294 0.589323 -0.000621 -0.001027 35 H -0.000652 0.008614 -0.000110 -0.000621 0.477852 -0.032158 36 H -0.000048 -0.031887 0.004650 -0.001027 -0.032158 0.600421 37 H 0.000291 -0.012434 -0.002315 0.001061 -0.026384 -0.044922 38 H 0.000122 -0.009361 0.001749 0.004803 0.003960 -0.003457 39 H -0.000001 -0.000334 0.002700 -0.003058 -0.004457 0.001381 40 H 0.000000 -0.003090 0.000026 -0.000453 -0.000051 -0.000989 41 H 0.000000 0.001895 -0.000368 0.001095 0.000510 -0.003387 42 H -0.000003 0.002062 -0.001790 -0.020155 0.000045 -0.000399 43 H 0.000523 0.000062 -0.003294 0.003286 -0.000268 0.000191 44 H 0.000001 -0.000183 -0.000609 0.000419 -0.000018 0.000045 45 H 0.041244 0.000322 -0.000756 -0.000417 0.000191 -0.000057 46 H 0.064151 -0.001540 -0.007389 0.000035 -0.005635 -0.000682 47 H -0.115997 0.000013 0.000030 0.000011 -0.000042 0.000003 48 H -0.123763 0.000090 0.000111 -0.000015 0.000547 0.000059 37 38 39 40 41 42 1 S 0.021486 -0.001360 -0.000203 0.001235 -0.000155 0.004516 2 F -0.000802 -0.000377 0.001004 -0.014699 0.000574 0.000134 3 F -0.000000 -0.000096 0.001042 -0.018207 -0.023620 -0.000099 4 O -0.001692 0.188922 0.020376 -0.000121 -0.000104 0.000063 5 N -0.001429 -0.032653 0.001943 -0.001165 -0.002498 -0.131138 6 N -0.007809 -0.011623 0.002678 -0.000148 -0.000056 0.000131 7 N -0.002516 0.014978 -0.016889 -0.001849 -0.000735 0.003429 8 N 0.000018 0.006141 -0.000862 0.000286 0.000218 -0.062746 9 N -0.000001 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C -0.186106 0.134071 -0.059631 0.022533 0.046728 -0.022391 11 C 0.035117 -0.076742 0.064448 0.000213 0.008056 0.005910 12 C 0.021469 -0.134711 0.001437 0.007465 0.026081 0.053000 13 C -0.040582 0.107384 -0.114036 0.051484 -0.000368 -0.022737 14 C 0.416775 0.023073 0.001483 0.006183 -0.000081 -0.000703 15 C 0.125223 0.048190 0.024938 -0.009066 0.005139 -0.000262 16 C -0.000039 0.015373 0.053249 -0.281418 -0.017051 0.018700 17 C -0.024655 0.018653 0.343795 0.047047 -0.012797 -0.007050 18 C -0.011064 -0.051221 0.006729 -0.000838 -0.000267 0.003823 19 C 0.017192 -0.024967 0.108668 0.771152 -0.080873 0.008322 20 C 0.002495 0.029123 -0.153541 -0.045072 0.562915 -0.002072 21 C 0.000758 -0.001512 0.009741 -0.001407 -0.000291 0.452625 22 C -0.018085 0.009705 -0.001299 -0.000335 0.000074 -0.001458 23 C -0.005897 0.014114 0.020441 -0.285713 -0.222213 0.006006 24 C -0.005174 -0.009011 -0.000753 -0.000027 -0.000006 -0.000188 25 C -0.000141 -0.011709 0.002336 -0.000033 -0.002265 0.028803 26 C -0.003119 -0.002285 0.000076 -0.000024 -0.000007 0.000078 27 C 0.013802 0.002348 0.001021 0.000053 0.000015 -0.000060 28 C -0.000680 -0.000281 -0.000038 -0.000001 -0.000001 -0.000010 29 C 0.005633 0.000713 0.000867 0.000010 0.000003 -0.000026 30 C 0.001179 0.001218 -0.000015 0.000000 0.000002 -0.000023 31 C 0.000291 0.000122 -0.000001 0.000000 0.000000 -0.000003 32 H -0.012434 -0.009361 -0.000334 -0.003090 0.001895 0.002062 33 H -0.002315 0.001749 0.002700 0.000026 -0.000368 -0.001790 34 H 0.001061 0.004803 -0.003058 -0.000453 0.001095 -0.020155 35 H -0.026384 0.003960 -0.004457 -0.000051 0.000510 0.000045 36 H -0.044922 -0.003457 0.001381 -0.000989 -0.003387 -0.000399 37 H 0.563863 -0.001232 0.001592 0.000244 0.000177 -0.000036 38 H -0.001232 0.436646 -0.009951 0.000004 0.000779 0.000498 39 H 0.001592 -0.009951 0.494511 0.002287 -0.019507 0.000814 40 H 0.000244 0.000004 0.002287 0.500001 -0.002090 -0.000354 41 H 0.000177 0.000779 -0.019507 -0.002090 0.498819 -0.000332 42 H -0.000036 0.000498 0.000814 -0.000354 -0.000332 0.499509 43 H -0.001188 0.000071 -0.000028 -0.000011 0.000001 -0.000032 44 H 0.000017 -0.001329 0.000092 0.000004 -0.000100 0.000433 45 H 0.000309 0.000030 0.000011 0.000000 -0.000000 0.000008 46 H 0.002159 -0.004965 0.000609 0.000001 -0.000029 0.000036 47 H -0.000027 -0.000018 -0.000000 -0.000000 0.000000 -0.000000 48 H -0.000121 0.000159 -0.000012 -0.000000 -0.000000 0.000000 43 44 45 46 47 48 1 S -0.144295 -0.000017 0.049324 0.014415 -0.002893 -0.000734 2 F -0.000050 0.000028 0.000001 -0.000029 -0.000000 0.000000 3 F -0.000000 0.000002 -0.000000 0.000000 0.000000 -0.000000 4 O -0.000281 -0.001001 0.000018 0.001997 -0.000002 -0.000142 5 N -0.000853 -0.002465 -0.000115 -0.001360 0.000004 -0.000055 6 N -0.008860 0.000106 0.001866 0.035938 -0.000100 -0.001486 7 N 0.000036 -0.070560 0.000059 -0.001968 -0.000003 0.000041 8 N 0.000012 -0.071973 -0.000004 -0.000043 0.000000 -0.000000 9 N 0.000007 -0.000000 -0.000534 -0.001005 0.001365 0.002359 10 C 0.010563 0.020951 0.002705 0.012565 0.000023 0.000680 11 C -0.020192 0.002217 0.000468 -0.008236 0.000071 0.000888 12 C -0.002912 -0.012477 -0.001055 0.003805 0.000022 -0.000680 13 C 0.005543 0.001432 -0.000153 -0.005268 0.000016 0.000134 14 C 0.003200 0.000517 -0.000284 -0.000245 -0.000002 0.000795 15 C 0.170085 -0.000172 -0.055297 -0.005342 0.003753 -0.003297 16 C 0.000132 -0.002509 0.000075 -0.006318 -0.000002 0.000089 17 C -0.001754 -0.005134 0.000109 0.005568 -0.000003 -0.000240 18 C -0.182822 0.000374 0.014234 -0.047720 -0.008522 0.002336 19 C -0.000616 0.000204 0.000020 0.000164 0.000000 0.000000 20 C -0.000160 -0.002715 -0.000009 0.001280 0.000000 -0.000051 21 C -0.000677 0.029987 0.000039 0.000255 -0.000002 -0.000011 22 C 0.566999 -0.000049 -0.077873 0.017348 0.021492 -0.000318 23 C 0.000066 -0.000264 -0.000002 -0.000160 -0.000000 0.000001 24 C -0.036357 0.000160 -0.027433 -0.224556 0.042953 0.091436 25 C 0.000012 0.442201 0.000009 0.000086 0.000000 0.000010 26 C -0.008369 0.000017 0.395152 -0.031471 -0.021462 0.028092 27 C -0.060682 -0.000086 0.004740 0.421932 0.016740 0.011279 28 C -0.022281 0.000007 0.093720 -0.050874 0.244707 0.070711 29 C -0.010141 -0.000103 -0.041518 0.239918 0.075102 0.199403 30 C -0.004478 -0.000006 -0.030243 -0.061303 0.032307 0.005944 31 C 0.000523 0.000001 0.041244 0.064151 -0.115997 -0.123763 32 H 0.000062 -0.000183 0.000322 -0.001540 0.000013 0.000090 33 H -0.003294 -0.000609 -0.000756 -0.007389 0.000030 0.000111 34 H 0.003286 0.000419 -0.000417 0.000035 0.000011 -0.000015 35 H -0.000268 -0.000018 0.000191 -0.005635 -0.000042 0.000547 36 H 0.000191 0.000045 -0.000057 -0.000682 0.000003 0.000059 37 H -0.001188 0.000017 0.000309 0.002159 -0.000027 -0.000121 38 H 0.000071 -0.001329 0.000030 -0.004965 -0.000018 0.000159 39 H -0.000028 0.000092 0.000011 0.000609 -0.000000 -0.000012 40 H -0.000011 0.000004 0.000000 0.000001 -0.000000 -0.000000 41 H 0.000001 -0.000100 -0.000000 -0.000029 0.000000 -0.000000 42 H -0.000032 0.000433 0.000008 0.000036 -0.000000 0.000000 43 H 0.442124 -0.000002 -0.021908 0.001591 0.004719 -0.000295 44 H -0.000002 0.480084 0.000000 0.000009 0.000000 0.000002 45 H -0.021908 0.000000 0.601450 -0.007735 -0.035768 0.004117 46 H 0.001591 0.000009 -0.007735 0.539450 0.004272 -0.033973 47 H 0.004719 0.000000 -0.035768 0.004272 0.514872 -0.004810 48 H -0.000295 0.000002 0.004117 -0.033973 -0.004810 0.515738 Mulliken charges: 1 1 S -0.132870 2 F -0.118521 3 F -0.171132 4 O -0.160655 5 N 0.178375 6 N 0.357980 7 N -0.144268 8 N -0.172014 9 N -0.206526 10 C 0.981777 11 C 0.045912 12 C -1.162379 13 C 0.842770 14 C -0.894134 15 C 0.282240 16 C -1.340730 17 C 0.043570 18 C -0.178018 19 C 0.303994 20 C -0.161271 21 C -0.015764 22 C -0.142379 23 C -0.830413 24 C 1.124124 25 C -0.092708 26 C -0.502012 27 C -0.228917 28 C -0.714030 29 C -0.748514 30 C 2.024151 31 C -1.818173 32 H 0.244846 33 H 0.324186 34 H 0.244255 35 H 0.198341 36 H 0.143353 37 H 0.167591 38 H 0.326035 39 H 0.214344 40 H 0.256935 41 H 0.236125 42 H 0.185119 43 H 0.323581 44 H 0.192463 45 H 0.090944 46 H 0.140261 47 H 0.227178 48 H 0.234983 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.132870 2 F -0.118521 3 F -0.171132 4 O 0.165381 5 N 0.178375 6 N 0.357980 7 N -0.144268 8 N -0.172014 9 N -0.206526 10 C 0.981777 11 C 0.290758 12 C -0.593938 13 C 0.842770 14 C -0.384849 15 C 0.282240 16 C -1.340730 17 C 0.257913 18 C -0.178018 19 C 0.560929 20 C 0.074854 21 C 0.169354 22 C 0.181202 23 C -0.830413 24 C 1.124124 25 C 0.099755 26 C -0.411068 27 C -0.088655 28 C -0.486853 29 C -0.513531 30 C 2.024151 31 C -1.818173 APT charges: 1 1 S -0.182648 2 F -0.620611 3 F -0.717924 4 O -0.783910 5 N -0.341211 6 N -0.602063 7 N -0.395946 8 N -0.569600 9 N -0.571902 10 C 0.612356 11 C 0.065075 12 C 0.294796 13 C -0.215085 14 C -0.003265 15 C 0.430136 16 C 0.663764 17 C 0.022915 18 C 0.121411 19 C -0.238264 20 C -0.178209 21 C 0.381833 22 C -0.046341 23 C 0.813288 24 C 0.339905 25 C 0.301507 26 C -0.202239 27 C -0.219180 28 C 0.057961 29 C 0.091418 30 C -0.128647 31 C 0.459254 32 H 0.004567 33 H -0.017299 34 H 0.049351 35 H 0.033230 36 H -0.012396 37 H -0.012108 38 H 0.442590 39 H 0.108244 40 H 0.106524 41 H 0.077658 42 H 0.108364 43 H 0.106870 44 H 0.082684 45 H 0.057109 46 H 0.101410 47 H 0.061939 48 H 0.062688 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.182648 2 F -0.620611 3 F -0.717924 4 O -0.341320 5 N -0.341211 6 N -0.602063 7 N -0.395946 8 N -0.569600 9 N -0.571902 10 C 0.612356 11 C 0.069642 12 C 0.326847 13 C -0.215085 14 C 0.005461 15 C 0.430136 16 C 0.663764 17 C 0.131159 18 C 0.121411 19 C -0.131740 20 C -0.100551 21 C 0.490197 22 C 0.060529 23 C 0.813288 24 C 0.339905 25 C 0.384191 26 C -0.145130 27 C -0.117771 28 C 0.119900 29 C 0.154106 30 C -0.128647 31 C 0.459254 Electronic spatial extent (au): = 17647.5515 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7544 Y= -3.1761 Z= 4.5363 Tot= 7.2986 Quadrupole moment (field-independent basis, Debye-Ang): XX= -261.0654 YY= -195.9318 ZZ= -172.8176 XY= -5.6206 XZ= 24.9981 YZ= -6.1691 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.1271 YY= 14.0065 ZZ= 37.1206 XY= -5.6206 XZ= 24.9981 YZ= -6.1691 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -581.2833 YYY= 5.9605 ZZZ= -43.9620 XYY= 17.4887 XXY= -132.1805 XXZ= 217.5704 XZZ= -25.0520 YZZ= 15.8745 YYZ= -40.5217 XYZ= 25.4467 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27027.0019 YYYY= -3221.7066 ZZZZ= -2005.4969 XXXY= -796.7026 XXXZ= 1550.6264 YYYX= 367.7247 YYYZ= 2.9325 ZZZX= 33.6404 ZZZY= 135.4352 XXYY= -4096.9948 XXZZ= -3539.7966 YYZZ= -864.1048 XXYZ= 50.1199 YYXZ= 63.0961 ZZXY= -45.9986 N-N= 3.074934596011D+03 E-N=-1.035787307612D+04 KE= 1.789706412508D+03 Exact polarizability: 504.295 37.101 272.637 -32.498 -42.617 352.481 Approx polarizability: 606.420 52.311 351.048 -56.446 -77.059 534.258 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.6279 -0.0016 -0.0013 -0.0012 2.4383 4.4934 Low frequencies --- 11.5077 17.6088 22.7302 Diagonal vibrational polarizability: 56.2155344 184.6228907 69.5747253 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 11.4826 17.5899 22.6928 Red. masses -- 9.4460 3.7558 7.8893 Frc consts -- 0.0007 0.0007 0.0024 IR Inten -- 0.6281 0.0262 0.4689 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.17 -0.05 -0.01 -0.03 -0.02 -0.03 0.03 -0.10 2 9 0.05 0.07 0.04 0.01 -0.02 -0.01 0.11 -0.00 0.02 3 9 -0.07 0.10 0.17 -0.01 0.04 0.01 -0.06 -0.07 0.21 4 8 -0.02 -0.11 -0.09 0.00 -0.00 -0.01 -0.08 0.06 -0.11 5 7 0.11 -0.01 -0.10 0.02 -0.01 0.01 -0.04 0.02 -0.05 6 7 -0.03 -0.04 -0.01 -0.00 -0.01 -0.01 0.03 0.06 -0.07 7 7 0.11 -0.05 -0.13 0.02 -0.00 0.02 -0.13 0.03 -0.07 8 7 0.18 0.04 -0.12 0.03 -0.00 0.03 -0.09 -0.03 0.03 9 7 -0.07 0.26 0.13 -0.01 0.01 -0.00 0.16 -0.13 0.18 10 6 0.01 -0.06 -0.05 0.00 -0.01 -0.01 -0.01 0.04 -0.09 11 6 -0.02 -0.07 -0.03 -0.00 -0.01 -0.02 0.02 0.05 -0.13 12 6 0.08 -0.03 -0.09 0.01 -0.02 0.00 0.02 0.04 -0.09 13 6 -0.01 -0.02 0.01 0.00 0.00 -0.00 -0.03 0.01 -0.01 14 6 -0.04 -0.08 -0.02 -0.00 -0.00 -0.03 0.05 0.09 -0.17 15 6 -0.02 -0.09 -0.03 -0.00 -0.02 -0.01 0.01 0.05 -0.11 16 6 0.01 0.04 0.05 0.00 -0.00 -0.00 0.04 -0.01 0.04 17 6 -0.05 -0.04 0.02 -0.01 0.02 0.00 -0.10 0.00 0.02 18 6 -0.03 -0.07 -0.01 -0.01 -0.00 -0.00 0.01 0.04 -0.05 19 6 -0.01 0.08 0.11 -0.00 0.01 0.00 0.03 -0.04 0.11 20 6 -0.07 -0.00 0.07 -0.01 0.03 0.00 -0.11 -0.02 0.09 21 6 0.16 0.05 -0.10 0.02 -0.01 0.02 -0.01 -0.01 0.01 22 6 -0.02 -0.14 -0.03 -0.01 -0.02 -0.01 -0.03 0.02 -0.06 23 6 -0.05 0.06 0.12 -0.01 0.03 0.00 -0.05 -0.04 0.14 24 6 -0.03 -0.01 0.01 -0.01 0.01 0.00 0.03 0.02 -0.00 25 6 0.15 -0.02 -0.14 0.02 0.00 0.03 -0.16 -0.00 -0.02 26 6 -0.03 -0.03 0.01 -0.04 0.24 0.08 0.00 -0.01 0.04 27 6 -0.04 0.07 0.04 0.03 -0.21 -0.07 0.10 0.01 0.00 28 6 -0.04 0.04 0.04 -0.04 0.24 0.08 0.03 -0.04 0.09 29 6 -0.05 0.13 0.07 0.03 -0.21 -0.07 0.13 -0.03 0.04 30 6 -0.05 0.12 0.07 -0.01 0.01 0.00 0.10 -0.05 0.09 31 6 -0.06 0.20 0.10 -0.01 0.01 -0.00 0.13 -0.10 0.13 32 1 -0.03 -0.04 -0.03 -0.00 -0.02 -0.02 0.03 0.00 -0.15 33 1 0.09 -0.06 -0.12 0.01 -0.02 -0.00 0.02 0.07 -0.15 34 1 0.09 0.02 -0.06 0.01 -0.02 -0.00 0.08 0.03 -0.07 35 1 -0.03 -0.11 -0.02 0.00 0.00 -0.02 0.06 0.13 -0.14 36 1 -0.05 -0.06 -0.03 -0.00 0.01 -0.03 0.06 0.10 -0.19 37 1 -0.08 -0.09 -0.01 -0.01 -0.01 -0.04 0.06 0.09 -0.20 38 1 0.02 -0.11 -0.11 0.01 -0.00 0.00 -0.11 0.05 -0.11 39 1 -0.07 -0.09 -0.01 -0.01 0.02 0.00 -0.15 0.02 -0.02 40 1 0.00 0.13 0.14 0.00 0.00 -0.00 0.08 -0.05 0.15 41 1 -0.10 -0.02 0.08 -0.01 0.04 0.01 -0.17 -0.03 0.11 42 1 0.17 0.09 -0.08 0.02 -0.02 0.02 0.06 -0.03 0.04 43 1 -0.02 -0.18 -0.03 -0.01 -0.03 -0.01 -0.05 0.00 -0.04 44 1 0.16 -0.04 -0.17 0.03 0.01 0.03 -0.23 -0.00 -0.02 45 1 -0.03 -0.09 -0.01 -0.07 0.43 0.15 -0.04 -0.00 0.05 46 1 -0.04 0.07 0.04 0.06 -0.38 -0.13 0.12 0.02 -0.04 47 1 -0.04 0.03 0.04 -0.07 0.42 0.14 0.01 -0.06 0.12 48 1 -0.06 0.20 0.09 0.06 -0.38 -0.13 0.17 -0.04 0.04 4 5 6 A A A Frequencies -- 35.9265 39.9634 49.1057 Red. masses -- 9.7923 6.9060 7.8702 Frc consts -- 0.0074 0.0065 0.0112 IR Inten -- 0.1005 1.5384 0.2388 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.04 0.04 0.04 -0.11 -0.01 -0.06 0.24 0.03 2 9 0.04 -0.11 -0.03 -0.05 0.31 0.05 -0.02 0.02 -0.02 3 9 -0.05 0.39 0.05 0.05 -0.02 -0.05 -0.03 0.09 -0.01 4 8 0.06 -0.07 0.01 0.04 0.01 -0.01 0.00 -0.09 -0.05 5 7 -0.05 -0.09 -0.02 -0.02 0.01 0.01 0.03 -0.09 0.01 6 7 0.04 -0.04 0.01 0.01 0.01 0.01 0.01 -0.14 -0.06 7 7 -0.10 -0.09 -0.04 -0.21 -0.03 -0.07 -0.10 -0.11 -0.04 8 7 -0.24 -0.22 -0.12 -0.10 -0.05 0.10 0.19 0.02 0.24 9 7 0.02 0.04 -0.01 -0.01 0.05 -0.00 -0.00 0.08 0.06 10 6 0.04 -0.06 0.01 0.03 0.03 -0.00 0.00 -0.08 -0.05 11 6 0.04 -0.05 0.03 0.00 0.03 0.02 0.00 -0.09 -0.05 12 6 0.01 -0.04 -0.00 0.06 0.05 -0.02 0.04 -0.09 -0.05 13 6 0.04 -0.04 -0.00 0.03 0.04 -0.01 0.00 -0.06 -0.04 14 6 0.05 -0.07 0.05 -0.02 -0.01 0.05 0.02 -0.09 -0.05 15 6 0.04 -0.03 0.03 0.01 -0.01 0.01 -0.01 -0.05 -0.04 16 6 0.02 -0.02 -0.01 -0.01 0.17 0.01 -0.01 0.00 -0.03 17 6 0.03 0.06 0.02 0.08 -0.11 -0.05 0.01 -0.10 -0.05 18 6 0.04 -0.00 0.02 0.02 -0.06 -0.00 -0.02 0.02 -0.03 19 6 -0.00 0.12 0.01 -0.00 0.16 0.00 -0.03 0.05 -0.01 20 6 0.00 0.20 0.03 0.08 -0.14 -0.06 -0.00 -0.05 -0.04 21 6 -0.15 -0.17 -0.08 0.04 -0.00 0.11 0.21 -0.00 0.18 22 6 0.04 0.04 0.03 0.04 -0.13 -0.02 -0.06 0.23 0.02 23 6 -0.02 0.23 0.03 0.04 0.00 -0.04 -0.02 0.03 -0.02 24 6 0.04 -0.00 0.01 0.02 -0.04 -0.00 -0.01 -0.02 -0.03 25 6 -0.21 -0.17 -0.10 -0.25 -0.07 -0.01 -0.00 -0.05 0.10 26 6 0.04 -0.01 -0.00 0.02 -0.01 -0.00 -0.02 -0.04 -0.02 27 6 0.03 0.00 0.01 0.01 -0.05 -0.01 -0.00 -0.01 -0.02 28 6 0.04 -0.00 -0.01 0.01 0.01 -0.00 -0.01 -0.03 -0.00 29 6 0.02 0.01 0.00 0.01 -0.03 -0.01 0.00 0.00 -0.01 30 6 0.03 0.01 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.01 31 6 0.02 0.02 -0.01 -0.00 0.03 -0.00 -0.00 0.04 0.03 32 1 0.05 -0.04 0.04 -0.01 0.06 0.03 0.00 -0.09 -0.05 33 1 0.00 0.01 -0.01 0.06 0.09 -0.09 0.04 -0.10 -0.08 34 1 0.03 -0.05 0.01 0.13 0.04 0.01 0.08 -0.10 -0.03 35 1 0.05 -0.08 0.04 -0.02 -0.03 0.03 0.02 -0.09 -0.04 36 1 0.05 -0.08 0.05 -0.03 -0.00 0.06 0.02 -0.09 -0.05 37 1 0.04 -0.07 0.06 -0.03 -0.00 0.07 0.01 -0.09 -0.04 38 1 0.03 -0.08 -0.01 -0.05 -0.01 -0.07 -0.05 -0.10 -0.08 39 1 0.04 0.05 0.02 0.11 -0.22 -0.06 0.02 -0.15 -0.06 40 1 -0.02 0.14 0.01 -0.03 0.27 0.02 -0.04 0.11 -0.00 41 1 -0.01 0.29 0.05 0.12 -0.26 -0.09 0.00 -0.07 -0.04 42 1 -0.14 -0.18 -0.08 0.18 0.03 0.19 0.34 0.04 0.26 43 1 0.04 0.09 0.03 0.05 -0.20 -0.03 -0.10 0.40 0.06 44 1 -0.26 -0.20 -0.12 -0.38 -0.10 -0.04 -0.07 -0.05 0.09 45 1 0.05 -0.02 -0.01 0.02 0.00 0.00 -0.03 -0.07 -0.03 46 1 0.02 0.01 0.02 0.01 -0.07 -0.01 0.00 -0.01 -0.03 47 1 0.04 -0.00 -0.02 0.01 0.03 0.00 -0.02 -0.04 0.00 48 1 0.01 0.02 0.01 -0.00 -0.04 -0.01 0.01 0.02 -0.00 7 8 9 A A A Frequencies -- 54.9573 67.5100 71.4242 Red. masses -- 9.1682 6.1025 7.2426 Frc consts -- 0.0163 0.0164 0.0218 IR Inten -- 0.9129 0.4660 0.3104 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.14 0.01 -0.01 0.03 -0.04 0.12 -0.05 -0.04 2 9 -0.01 0.02 0.03 -0.06 0.19 0.05 -0.15 -0.06 0.02 3 9 0.02 -0.08 -0.00 -0.02 0.03 0.02 -0.08 0.08 -0.06 4 8 -0.01 0.05 0.05 -0.02 -0.01 -0.00 -0.07 -0.05 0.06 5 7 -0.02 0.05 0.02 0.04 -0.05 0.05 -0.08 -0.01 -0.00 6 7 0.02 -0.14 -0.07 -0.01 -0.02 -0.05 -0.01 0.09 -0.05 7 7 0.06 0.07 0.06 0.22 0.07 0.18 -0.06 -0.06 -0.03 8 7 -0.10 -0.01 -0.09 -0.08 -0.14 -0.05 0.08 0.12 0.01 9 7 -0.01 0.38 0.20 0.06 -0.08 0.04 0.20 -0.04 0.17 10 6 -0.02 0.05 0.04 -0.01 -0.04 -0.00 -0.07 -0.04 0.06 11 6 -0.03 0.04 0.03 -0.00 -0.05 -0.04 -0.02 0.00 0.10 12 6 -0.03 0.05 0.04 0.02 -0.07 0.02 -0.12 -0.02 0.05 13 6 -0.01 0.05 0.04 -0.01 -0.03 0.00 -0.07 -0.07 0.03 14 6 -0.09 0.03 0.03 -0.01 -0.03 -0.06 -0.10 -0.09 0.17 15 6 0.00 0.00 -0.02 0.00 -0.03 -0.05 0.02 0.05 -0.00 16 6 -0.01 0.02 0.03 -0.04 0.09 0.03 -0.11 -0.05 0.01 17 6 -0.01 0.05 0.04 0.02 -0.15 -0.02 -0.04 -0.08 0.02 18 6 0.04 -0.16 -0.09 -0.02 0.04 -0.04 0.04 0.05 -0.10 19 6 0.00 -0.03 0.01 -0.05 0.12 0.04 -0.11 0.00 -0.03 20 6 -0.00 0.01 0.02 0.02 -0.14 -0.02 -0.03 -0.03 -0.02 21 6 -0.12 0.00 -0.07 -0.14 -0.18 -0.09 0.01 0.10 0.03 22 6 0.03 -0.02 -0.05 -0.02 0.08 -0.03 0.10 -0.03 -0.10 23 6 0.00 -0.03 0.01 -0.02 0.00 0.01 -0.08 0.01 -0.04 24 6 0.05 -0.23 -0.11 -0.01 0.06 -0.03 0.04 0.06 -0.09 25 6 0.01 0.04 -0.01 0.14 0.01 0.12 0.04 0.02 -0.02 26 6 0.04 -0.20 -0.08 -0.02 0.05 -0.01 0.02 0.05 -0.05 27 6 0.08 -0.25 -0.11 0.01 0.06 -0.03 0.09 0.05 -0.09 28 6 0.03 -0.11 -0.03 -0.01 0.03 0.00 0.04 0.03 -0.01 29 6 0.07 -0.16 -0.06 0.02 0.05 -0.01 0.12 0.04 -0.05 30 6 0.04 -0.06 -0.01 0.01 0.02 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 0.05 0.18 33 1 -0.03 0.05 0.06 0.02 -0.08 0.01 -0.12 -0.04 0.10 34 1 -0.05 0.06 0.04 0.02 -0.08 0.01 -0.17 -0.01 0.03 35 1 -0.12 0.01 0.00 -0.02 -0.01 -0.06 -0.19 -0.13 0.08 36 1 -0.11 0.04 0.08 -0.01 -0.04 -0.04 -0.13 -0.16 0.28 37 1 -0.09 0.03 0.03 0.01 -0.03 -0.08 -0.03 -0.05 0.21 38 1 0.02 0.06 0.06 0.07 0.00 0.06 -0.08 -0.05 0.04 39 1 -0.02 0.08 0.04 0.04 -0.24 -0.04 -0.01 -0.10 0.03 40 1 0.01 -0.06 0.01 -0.07 0.23 0.06 -0.14 0.03 -0.04 41 1 -0.00 0.01 0.02 0.04 -0.23 -0.04 -0.00 -0.03 -0.03 42 1 -0.19 -0.03 -0.12 -0.31 -0.29 -0.21 0.01 0.16 0.06 43 1 0.03 0.02 -0.06 -0.03 0.13 -0.02 0.15 -0.08 -0.14 44 1 0.05 0.05 -0.00 0.25 0.09 0.19 0.08 -0.00 -0.04 45 1 0.02 -0.21 -0.08 -0.04 0.04 -0.02 -0.02 0.05 -0.05 46 1 0.09 -0.29 -0.14 0.02 0.08 -0.04 0.12 0.06 -0.13 47 1 0.01 -0.05 0.01 -0.02 0.01 0.02 0.02 0.02 0.03 48 1 0.08 -0.15 -0.06 0.04 0.05 -0.01 0.16 0.03 -0.05 10 11 12 A A A Frequencies -- 94.5947 118.3492 137.6729 Red. masses -- 5.8346 4.2570 8.2577 Frc consts -- 0.0308 0.0351 0.0922 IR Inten -- 2.6397 2.9041 5.7729 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.03 0.01 -0.00 0.02 0.02 -0.06 0.05 2 9 -0.03 -0.03 -0.03 0.09 -0.01 -0.07 0.11 -0.05 -0.02 3 9 -0.09 0.13 0.05 -0.01 -0.00 0.05 0.05 0.09 0.05 4 8 -0.07 0.03 -0.04 0.02 -0.08 -0.12 0.06 0.03 0.04 5 7 -0.11 -0.00 -0.05 -0.02 0.02 -0.07 -0.03 0.00 -0.00 6 7 0.05 0.08 0.07 -0.02 0.04 0.02 -0.10 0.12 0.06 7 7 -0.02 0.05 0.01 0.00 0.16 0.02 -0.01 -0.00 -0.00 8 7 0.03 0.10 0.04 -0.04 -0.01 0.12 0.00 0.03 -0.00 9 7 -0.08 0.13 -0.13 -0.00 0.01 0.02 0.08 0.02 0.39 10 6 -0.03 -0.01 -0.04 0.02 -0.00 -0.09 0.03 0.01 0.01 11 6 0.06 0.04 -0.03 -0.02 0.02 0.05 0.00 0.00 0.02 12 6 -0.11 -0.01 -0.04 0.04 0.04 -0.13 -0.02 0.01 0.02 13 6 -0.02 -0.11 -0.05 0.02 0.00 -0.08 0.06 -0.03 -0.02 14 6 0.22 0.09 -0.06 -0.09 -0.17 0.20 0.15 0.07 -0.03 15 6 0.03 0.08 0.04 -0.01 0.03 0.03 -0.05 0.02 0.08 16 6 -0.03 -0.04 -0.03 0.05 -0.01 -0.06 0.08 -0.03 -0.01 17 6 -0.02 -0.19 -0.06 -0.02 0.01 -0.06 0.08 -0.09 -0.03 18 6 0.05 -0.01 0.08 -0.00 0.01 0.01 -0.08 0.12 0.01 19 6 -0.05 0.03 0.00 0.04 -0.02 -0.01 0.08 0.00 0.02 20 6 -0.03 -0.14 -0.04 -0.03 0.01 -0.02 0.08 -0.09 -0.02 21 6 -0.07 0.03 -0.03 -0.04 -0.08 -0.02 -0.01 0.02 -0.00 22 6 0.03 -0.07 0.06 0.01 -0.02 0.00 -0.01 0.05 0.01 23 6 -0.06 0.00 0.00 0.00 -0.00 0.00 0.07 -0.00 0.02 24 6 0.06 -0.05 0.07 -0.01 0.00 0.00 -0.12 0.07 -0.08 25 6 0.06 0.11 0.06 -0.01 0.14 0.14 0.00 0.01 -0.00 26 6 0.08 -0.06 0.04 -0.00 -0.00 0.00 -0.11 0.01 -0.12 27 6 0.04 -0.07 0.06 -0.01 -0.00 0.00 -0.14 -0.00 -0.11 28 6 0.07 -0.06 0.00 -0.00 -0.01 -0.00 -0.11 -0.07 -0.16 29 6 0.02 -0.08 0.03 -0.01 -0.01 -0.00 -0.13 -0.08 -0.16 30 6 0.04 -0.05 0.00 -0.01 -0.01 -0.00 -0.13 -0.10 -0.17 31 6 -0.01 0.03 -0.05 -0.00 -0.00 0.00 -0.07 -0.04 0.01 32 1 0.05 -0.04 -0.08 -0.03 0.15 0.13 -0.04 -0.05 -0.05 33 1 -0.12 0.01 0.01 0.04 0.08 -0.20 -0.02 0.03 0.05 34 1 -0.14 -0.02 -0.06 0.12 0.04 -0.10 -0.03 0.01 0.01 35 1 0.24 0.17 0.00 -0.11 -0.31 0.11 0.23 0.13 0.07 36 1 0.26 0.03 -0.14 -0.11 -0.21 0.27 0.20 0.08 -0.16 37 1 0.27 0.10 -0.07 -0.11 -0.13 0.34 0.13 0.06 -0.04 38 1 -0.08 0.03 -0.02 0.07 -0.08 -0.16 0.04 0.02 0.03 39 1 -0.01 -0.25 -0.08 -0.05 0.02 -0.08 0.09 -0.12 -0.04 40 1 -0.06 0.12 0.03 0.07 -0.03 0.00 0.07 0.04 0.03 41 1 -0.03 -0.19 -0.05 -0.07 0.03 -0.01 0.07 -0.13 -0.02 42 1 -0.12 0.00 -0.06 -0.05 -0.20 -0.07 -0.02 0.03 0.00 43 1 0.03 -0.14 0.06 0.03 -0.05 -0.01 0.03 0.02 -0.02 44 1 0.15 0.16 0.11 0.00 0.24 0.24 0.01 0.01 -0.00 45 1 0.11 -0.04 0.04 -0.00 0.00 0.00 -0.10 0.03 -0.11 46 1 0.02 -0.08 0.08 -0.01 -0.00 0.00 -0.16 0.01 -0.08 47 1 0.09 -0.04 -0.02 -0.00 -0.01 -0.00 -0.10 -0.09 -0.19 48 1 -0.01 -0.08 0.02 -0.00 -0.01 -0.00 -0.14 -0.11 -0.17 13 14 15 A A A Frequencies -- 143.2899 160.2482 183.2461 Red. masses -- 8.1288 6.1649 6.9985 Frc consts -- 0.0983 0.0933 0.1385 IR Inten -- 5.4876 3.3969 1.8216 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.05 0.01 0.05 0.04 0.11 -0.02 0.03 -0.00 2 9 -0.12 0.07 0.02 -0.09 0.06 0.01 -0.08 -0.20 0.03 3 9 -0.04 -0.12 -0.08 -0.05 -0.08 -0.04 -0.03 0.14 -0.06 4 8 -0.08 -0.08 -0.09 -0.05 -0.06 -0.07 -0.12 0.04 -0.07 5 7 0.14 -0.04 0.02 0.02 -0.00 -0.05 0.27 0.15 0.05 6 7 -0.03 0.25 0.08 0.03 -0.12 0.05 -0.01 0.03 -0.00 7 7 0.08 -0.04 0.00 0.01 0.04 -0.02 0.10 0.15 0.00 8 7 0.01 -0.14 0.01 -0.00 -0.03 0.03 -0.08 -0.11 -0.01 9 7 -0.03 0.21 0.02 0.12 -0.17 0.13 -0.01 -0.03 0.01 10 6 -0.03 -0.03 -0.03 -0.01 -0.02 -0.03 -0.01 0.07 0.01 11 6 0.01 -0.00 -0.00 0.03 -0.00 0.01 -0.01 0.08 0.01 12 6 0.11 -0.05 -0.04 0.04 0.00 -0.07 0.19 0.10 -0.04 13 6 -0.07 0.04 0.02 -0.05 0.01 -0.00 -0.03 -0.01 0.08 14 6 0.12 -0.01 0.02 0.22 0.06 -0.03 -0.05 0.07 0.03 15 6 -0.00 0.09 0.04 0.01 -0.01 0.09 -0.01 0.06 0.00 16 6 -0.09 0.04 0.00 -0.06 0.02 -0.01 -0.04 -0.08 0.04 17 6 -0.10 0.15 0.04 -0.08 0.09 0.02 0.03 -0.14 0.04 18 6 -0.02 0.21 0.07 0.06 -0.16 0.01 0.00 -0.03 -0.01 19 6 -0.08 0.00 -0.03 -0.06 -0.00 -0.02 -0.05 -0.06 -0.02 20 6 -0.09 0.15 0.02 -0.08 0.11 0.02 0.06 -0.19 -0.03 21 6 0.10 -0.10 0.02 0.02 -0.05 -0.02 0.16 -0.01 0.04 22 6 -0.00 0.10 0.05 0.09 -0.12 0.02 0.00 -0.05 -0.01 23 6 -0.08 0.02 -0.03 -0.07 0.01 -0.01 -0.01 -0.05 -0.03 24 6 0.00 0.10 0.04 0.02 -0.10 -0.03 -0.00 -0.03 -0.01 25 6 0.00 -0.10 -0.00 -0.01 0.03 0.03 -0.11 -0.01 -0.04 26 6 0.02 -0.01 0.00 0.04 -0.00 -0.05 -0.01 -0.01 -0.00 27 6 0.03 -0.00 0.01 -0.04 -0.03 -0.02 -0.01 -0.02 -0.00 28 6 0.05 -0.15 -0.04 -0.01 0.13 -0.07 -0.02 0.02 0.01 29 6 0.06 -0.15 -0.04 -0.08 0.10 -0.03 -0.02 0.02 0.01 30 6 0.06 -0.18 -0.05 -0.06 0.15 -0.06 -0.02 0.03 0.01 31 6 0.03 -0.04 -0.02 -0.02 0.06 -0.02 -0.02 0.01 0.01 32 1 0.01 -0.02 -0.01 -0.01 -0.06 -0.06 -0.01 0.10 0.03 33 1 0.13 -0.10 -0.13 0.04 0.01 -0.13 0.23 -0.01 -0.17 34 1 0.17 -0.05 -0.02 0.08 0.02 -0.04 0.26 0.14 0.02 35 1 0.16 -0.01 0.06 0.38 0.10 0.12 -0.08 0.06 -0.00 36 1 0.15 -0.04 -0.05 0.29 0.12 -0.23 -0.06 0.05 0.07 37 1 0.11 -0.00 0.06 0.13 0.03 -0.02 -0.02 0.08 0.02 38 1 -0.02 -0.07 -0.07 -0.02 -0.06 -0.08 -0.09 0.04 -0.06 39 1 -0.11 0.20 0.05 -0.09 0.13 0.02 0.07 -0.19 0.05 40 1 -0.07 -0.06 -0.04 -0.05 -0.04 -0.02 -0.08 -0.04 -0.03 41 1 -0.09 0.21 0.03 -0.08 0.16 0.02 0.12 -0.25 -0.06 42 1 0.14 -0.12 0.03 0.03 -0.09 -0.03 0.26 -0.04 0.07 43 1 0.01 0.03 0.03 0.11 -0.13 0.01 0.01 -0.10 -0.02 44 1 -0.06 -0.11 -0.01 -0.02 0.06 0.06 -0.29 -0.05 -0.08 45 1 0.01 0.04 0.02 0.09 -0.02 -0.06 -0.00 -0.02 -0.00 46 1 0.02 0.05 0.02 -0.06 -0.08 0.00 -0.01 -0.03 -0.00 47 1 0.05 -0.20 -0.05 0.01 0.18 -0.09 -0.01 0.03 0.01 48 1 0.07 -0.19 -0.05 -0.14 0.13 -0.03 -0.02 0.02 0.01 16 17 18 A A A Frequencies -- 197.2996 212.6696 224.0065 Red. masses -- 6.1873 4.2050 1.6841 Frc consts -- 0.1419 0.1121 0.0498 IR Inten -- 2.3599 3.5978 0.0203 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.06 -0.02 0.07 0.03 0.02 -0.03 0.03 -0.04 2 9 -0.11 -0.04 0.16 0.02 0.01 0.00 -0.01 0.02 0.05 3 9 0.09 0.03 -0.11 0.02 0.01 0.00 0.04 0.01 -0.03 4 8 -0.03 -0.13 -0.03 0.01 -0.04 0.01 -0.02 -0.01 -0.02 5 7 -0.09 0.01 -0.17 0.00 -0.00 0.00 -0.02 -0.03 -0.02 6 7 0.01 -0.09 -0.03 -0.11 0.05 -0.04 0.00 0.07 -0.02 7 7 -0.08 0.14 -0.09 0.00 -0.00 0.00 -0.01 -0.02 -0.01 8 7 -0.02 0.07 0.07 0.00 -0.01 0.00 0.02 -0.00 0.01 9 7 -0.02 0.05 -0.01 -0.12 -0.02 -0.14 -0.02 -0.03 0.01 10 6 0.03 -0.05 0.04 -0.00 -0.01 0.01 0.00 -0.01 -0.00 11 6 0.02 -0.08 -0.02 -0.02 -0.00 0.04 0.02 0.01 -0.01 12 6 0.04 0.08 -0.09 0.00 -0.00 0.00 0.00 -0.01 -0.01 13 6 0.02 -0.05 0.15 0.01 -0.00 0.00 0.01 -0.02 0.03 14 6 -0.01 0.02 -0.11 0.16 0.02 0.04 0.06 -0.02 0.02 15 6 0.02 -0.13 -0.03 -0.06 0.05 0.05 0.00 0.07 -0.02 16 6 -0.02 -0.04 0.12 0.01 -0.00 0.00 0.01 -0.01 0.03 17 6 0.08 0.01 0.14 0.02 0.00 0.00 0.03 0.01 0.03 18 6 -0.01 0.04 -0.00 -0.06 0.01 -0.13 -0.00 -0.01 -0.01 19 6 -0.01 -0.02 0.03 0.02 -0.01 0.00 0.01 -0.01 0.01 20 6 0.10 0.06 0.07 0.02 0.01 0.00 0.03 0.04 0.02 21 6 -0.05 -0.02 -0.08 0.00 -0.01 0.00 -0.01 -0.02 -0.01 22 6 -0.02 0.11 0.01 0.05 -0.02 -0.11 -0.01 -0.05 -0.03 23 6 0.06 0.02 0.01 0.02 0.00 0.00 0.03 0.01 0.01 24 6 -0.01 0.05 0.00 -0.07 -0.02 -0.13 -0.00 -0.03 -0.01 25 6 -0.03 0.17 0.06 0.00 -0.01 0.00 0.02 -0.00 0.01 26 6 -0.02 0.02 0.01 -0.15 -0.05 -0.02 -0.01 -0.02 0.00 27 6 0.00 0.03 -0.00 0.02 -0.00 -0.11 -0.02 -0.02 -0.00 28 6 -0.00 -0.03 0.01 -0.10 -0.03 0.13 -0.02 0.01 0.01 29 6 0.02 -0.02 -0.00 0.08 0.02 0.04 -0.03 0.00 0.00 30 6 0.02 -0.05 0.00 0.00 0.01 0.15 -0.03 0.02 0.01 31 6 0.01 -0.03 0.00 -0.01 -0.01 0.13 -0.03 0.01 0.01 32 1 0.01 -0.13 -0.05 -0.05 -0.03 -0.00 0.04 0.00 0.01 33 1 0.02 0.18 -0.16 0.01 -0.00 -0.01 -0.00 0.01 -0.02 34 1 0.11 0.15 -0.03 0.01 0.00 0.01 0.02 -0.01 -0.01 35 1 0.13 0.01 -0.01 0.44 -0.04 0.24 -0.36 0.21 -0.20 36 1 0.01 0.21 -0.23 0.26 0.16 -0.26 0.00 -0.47 0.35 37 1 -0.18 -0.07 -0.17 -0.06 -0.04 0.13 0.57 0.18 -0.05 38 1 -0.01 -0.13 -0.10 0.02 -0.04 -0.01 -0.01 -0.01 -0.00 39 1 0.13 0.01 0.19 0.02 0.01 0.00 0.04 0.02 0.05 40 1 -0.06 -0.03 -0.02 0.01 -0.01 -0.00 -0.00 -0.02 -0.00 41 1 0.15 0.10 0.06 0.01 0.01 0.00 0.03 0.06 0.03 42 1 -0.05 -0.11 -0.12 0.00 -0.01 0.00 -0.01 -0.03 -0.02 43 1 -0.04 0.21 0.03 0.11 -0.05 -0.17 -0.00 -0.11 -0.03 44 1 -0.00 0.27 0.16 0.00 -0.00 0.01 0.04 0.01 0.02 45 1 -0.04 0.03 0.01 -0.25 -0.09 -0.04 -0.02 -0.03 -0.00 46 1 0.01 0.05 -0.01 0.08 0.01 -0.19 -0.02 -0.04 0.00 47 1 -0.01 -0.06 0.01 -0.16 -0.05 0.22 -0.02 0.02 0.01 48 1 0.04 -0.04 -0.01 0.20 0.04 0.05 -0.02 0.01 0.01 19 20 21 A A A Frequencies -- 236.2690 236.4913 274.8527 Red. masses -- 7.4228 2.2636 6.0604 Frc consts -- 0.2441 0.0746 0.2697 IR Inten -- 0.8098 0.3538 0.5624 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.00 -0.08 0.04 -0.08 0.06 0.03 -0.09 2 9 0.07 -0.30 -0.06 -0.02 -0.01 0.05 -0.07 -0.00 -0.00 3 9 0.06 -0.21 -0.06 0.04 0.01 -0.02 -0.04 -0.04 0.02 4 8 0.00 -0.02 -0.01 -0.02 0.01 -0.02 0.03 0.08 0.03 5 7 -0.02 -0.01 -0.02 -0.03 -0.04 0.01 0.04 0.09 0.06 6 7 -0.00 0.02 0.00 0.02 0.09 -0.02 0.12 -0.17 -0.11 7 7 -0.01 0.00 -0.01 -0.01 -0.05 0.01 0.01 0.07 0.03 8 7 0.00 0.00 0.01 0.02 0.00 -0.00 -0.05 0.04 -0.03 9 7 -0.00 -0.01 -0.00 0.02 -0.02 0.03 -0.13 0.06 0.09 10 6 -0.00 -0.01 -0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 11 6 0.00 -0.00 -0.00 0.01 0.04 -0.02 0.08 -0.01 -0.03 12 6 -0.01 -0.00 -0.01 -0.01 -0.02 0.01 -0.01 0.02 0.03 13 6 -0.01 0.06 0.02 0.01 -0.01 0.04 0.01 -0.02 -0.01 14 6 0.02 -0.00 0.00 0.03 -0.06 0.07 0.19 -0.16 0.09 15 6 -0.00 0.01 0.00 0.00 0.09 -0.05 0.10 -0.05 -0.08 16 6 -0.04 0.18 0.05 0.01 -0.01 0.04 -0.01 -0.00 -0.02 17 6 0.01 -0.00 0.01 0.03 0.00 0.03 -0.02 -0.00 -0.00 18 6 -0.00 -0.00 -0.00 0.01 -0.01 0.01 0.06 -0.07 -0.05 19 6 -0.11 0.48 0.11 0.01 0.00 0.02 -0.02 0.02 -0.01 20 6 0.02 -0.05 -0.01 0.04 0.01 0.02 -0.04 0.03 0.00 21 6 -0.01 -0.01 -0.01 -0.02 -0.01 0.00 0.01 0.08 0.02 22 6 0.00 -0.01 -0.00 -0.04 -0.07 -0.01 0.06 -0.03 -0.05 23 6 -0.03 0.17 0.04 0.03 0.01 0.01 -0.04 0.01 -0.00 24 6 0.00 -0.01 -0.00 0.02 -0.03 0.03 -0.01 0.09 0.04 25 6 0.00 0.01 0.01 0.03 -0.02 0.00 -0.05 0.03 -0.03 26 6 -0.00 -0.01 -0.00 0.04 -0.01 0.01 -0.05 0.12 0.09 27 6 0.00 -0.01 -0.00 -0.01 -0.03 0.02 -0.08 0.12 0.06 28 6 -0.00 0.00 0.00 0.02 0.02 -0.02 -0.04 -0.04 0.03 29 6 -0.00 0.00 0.00 -0.03 0.00 -0.00 -0.07 -0.02 0.01 30 6 -0.00 0.01 0.00 -0.02 0.02 -0.02 -0.07 -0.17 -0.01 31 6 -0.00 0.00 0.00 -0.01 0.02 -0.02 -0.09 -0.16 0.00 32 1 0.01 -0.01 -0.00 0.03 0.07 0.02 0.10 0.02 0.00 33 1 -0.01 0.01 0.01 -0.02 0.01 0.02 -0.01 -0.02 0.09 34 1 -0.02 -0.01 -0.01 -0.01 -0.05 -0.01 -0.07 0.02 0.01 35 1 -0.04 0.04 -0.03 0.45 -0.36 0.25 0.23 -0.24 0.08 36 1 0.01 -0.08 0.05 0.11 0.27 -0.25 0.24 -0.30 0.05 37 1 0.10 0.03 -0.01 -0.44 -0.20 0.28 0.24 -0.08 0.28 38 1 -0.00 -0.03 -0.03 -0.02 0.01 -0.01 -0.02 0.08 0.05 39 1 0.04 -0.13 -0.02 0.04 0.00 0.05 -0.03 0.00 -0.01 40 1 -0.13 0.56 0.13 -0.00 0.00 0.00 -0.01 0.03 0.00 41 1 0.09 -0.33 -0.07 0.04 0.01 0.02 -0.03 0.05 0.00 42 1 -0.01 -0.02 -0.02 -0.04 0.00 -0.00 0.02 0.11 0.04 43 1 0.01 -0.02 -0.01 -0.06 -0.15 -0.00 0.03 0.05 -0.03 44 1 0.01 0.02 0.02 0.06 -0.03 0.00 -0.09 -0.01 -0.06 45 1 -0.00 -0.01 -0.00 0.06 -0.00 0.01 -0.09 0.19 0.11 46 1 0.00 -0.01 -0.00 -0.02 -0.04 0.05 -0.11 0.17 0.11 47 1 -0.00 0.00 0.00 0.03 0.03 -0.05 -0.02 -0.04 -0.00 48 1 -0.00 0.00 0.00 -0.06 0.00 -0.00 -0.05 -0.02 0.01 22 23 24 A A A Frequencies -- 281.7324 283.2125 296.2345 Red. masses -- 6.9937 5.2445 8.6603 Frc consts -- 0.3271 0.2478 0.4478 IR Inten -- 0.2098 0.5328 4.2468 Atom AN X Y Z X Y Z X Y Z 1 16 0.13 -0.09 -0.08 0.15 0.08 0.03 -0.02 0.07 -0.08 2 9 -0.05 -0.00 -0.00 0.01 -0.00 0.01 -0.20 -0.05 -0.00 3 9 -0.03 -0.02 0.02 0.01 0.01 -0.02 -0.10 -0.05 0.15 4 8 0.00 0.08 -0.01 -0.09 0.05 -0.09 0.43 -0.13 0.24 5 7 0.01 0.02 0.02 -0.06 -0.11 -0.05 0.05 -0.01 -0.14 6 7 0.09 0.09 -0.02 0.06 0.04 -0.00 0.02 0.14 -0.02 7 7 -0.00 0.02 0.01 -0.01 -0.10 -0.03 -0.00 0.07 -0.11 8 7 -0.02 0.02 -0.01 0.07 -0.04 0.02 0.02 -0.06 0.07 9 7 -0.09 -0.17 0.03 -0.12 0.00 0.07 -0.03 -0.02 0.02 10 6 0.03 0.01 -0.02 0.01 0.03 -0.03 0.08 -0.02 0.08 11 6 0.08 0.00 -0.04 0.03 0.08 -0.00 0.01 0.00 0.05 12 6 -0.00 0.00 0.01 0.01 -0.03 -0.04 0.02 0.01 0.01 13 6 0.01 -0.02 -0.01 0.00 0.01 0.01 0.03 0.03 -0.02 14 6 -0.01 -0.07 0.01 -0.22 0.14 -0.06 -0.05 0.12 -0.04 15 6 0.10 -0.02 -0.06 0.06 0.06 -0.00 0.02 0.09 -0.03 16 6 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 -0.05 17 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 -0.01 18 6 0.04 0.15 0.04 0.07 -0.02 -0.02 0.01 0.01 -0.01 19 6 -0.01 0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.06 20 6 -0.03 0.02 0.00 0.01 -0.01 -0.00 -0.05 -0.03 -0.02 21 6 -0.00 0.03 0.01 -0.02 -0.09 -0.03 0.07 -0.10 -0.06 22 6 0.02 0.32 0.06 0.15 -0.08 -0.03 0.01 -0.09 -0.04 23 6 -0.03 0.01 -0.00 0.01 -0.00 -0.00 -0.07 -0.02 -0.02 24 6 0.05 -0.10 0.01 0.01 0.03 0.02 0.02 -0.01 0.02 25 6 -0.01 0.01 -0.01 0.07 -0.05 0.02 -0.02 0.05 0.04 26 6 0.04 -0.21 -0.01 -0.03 0.04 0.07 0.01 -0.01 0.02 27 6 -0.03 -0.20 -0.02 -0.06 0.04 0.04 -0.01 -0.02 0.02 28 6 -0.03 0.01 0.03 -0.04 -0.02 0.04 -0.00 -0.00 0.00 29 6 -0.09 -0.03 0.01 -0.07 -0.02 0.02 -0.03 -0.00 0.00 30 6 -0.14 0.17 0.09 -0.09 -0.09 0.02 -0.03 -0.00 0.00 31 6 -0.16 0.14 0.08 -0.11 -0.09 0.03 -0.04 -0.00 0.00 32 1 0.10 0.04 0.01 0.04 0.11 0.03 0.06 -0.05 0.07 33 1 -0.01 -0.00 0.04 0.00 0.03 -0.07 0.01 -0.01 0.10 34 1 -0.03 -0.01 -0.01 0.06 -0.07 -0.04 -0.10 0.11 0.00 35 1 0.03 -0.18 -0.02 -0.20 0.07 -0.08 -0.03 0.19 0.01 36 1 -0.03 0.01 0.02 -0.29 0.41 0.00 -0.06 0.24 -0.06 37 1 -0.11 -0.09 0.07 -0.42 0.01 -0.19 -0.11 0.06 -0.17 38 1 -0.03 0.07 0.03 -0.07 0.06 -0.03 0.33 -0.17 -0.01 39 1 -0.02 -0.00 -0.01 0.01 -0.00 0.01 -0.05 -0.00 -0.04 40 1 -0.00 0.02 -0.00 0.00 0.00 0.00 0.02 -0.00 -0.03 41 1 -0.02 0.03 0.00 0.01 -0.02 -0.00 -0.01 -0.03 -0.04 42 1 0.00 0.04 0.01 -0.04 -0.10 -0.04 0.12 -0.21 -0.07 43 1 -0.00 0.43 0.09 0.19 -0.13 -0.07 0.01 -0.21 -0.05 44 1 -0.02 -0.00 -0.02 0.12 -0.01 0.05 -0.07 0.12 0.11 45 1 0.05 -0.34 -0.06 -0.05 0.08 0.08 0.02 0.00 0.03 46 1 -0.05 -0.32 0.01 -0.09 0.05 0.09 -0.03 -0.03 0.04 47 1 0.01 0.03 -0.02 -0.02 -0.01 0.01 0.01 0.01 -0.02 48 1 -0.09 -0.05 0.00 -0.05 -0.01 0.02 -0.04 -0.00 0.00 25 26 27 A A A Frequencies -- 315.2440 336.4427 354.4187 Red. masses -- 7.7207 7.2938 4.4612 Frc consts -- 0.4521 0.4864 0.3302 IR Inten -- 1.8270 9.2013 2.8050 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.05 0.09 -0.00 0.00 -0.02 -0.01 -0.04 -0.04 2 9 -0.24 -0.08 0.08 0.24 0.08 -0.05 0.06 -0.03 -0.03 3 9 0.00 -0.02 0.15 -0.03 0.02 -0.21 -0.09 0.08 -0.09 4 8 0.01 0.40 -0.03 -0.04 0.22 0.23 0.07 -0.01 0.01 5 7 -0.02 -0.10 -0.13 0.08 -0.03 -0.19 -0.11 -0.08 -0.01 6 7 -0.04 -0.08 0.04 0.00 0.01 -0.01 0.02 -0.07 -0.03 7 7 -0.02 -0.05 -0.10 0.01 0.08 -0.17 -0.04 -0.11 0.01 8 7 0.08 -0.06 0.04 0.04 -0.10 0.07 0.05 0.02 -0.00 9 7 0.04 0.02 -0.04 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 0.09 0.11 -0.10 -0.06 -0.03 0.10 0.04 0.08 0.03 11 6 0.01 0.07 -0.07 -0.00 -0.02 0.02 -0.01 0.06 0.04 12 6 0.01 -0.03 -0.04 -0.07 -0.05 0.04 0.16 0.09 -0.02 13 6 0.05 0.05 0.01 -0.05 -0.06 0.01 -0.04 0.20 0.06 14 6 0.02 -0.09 0.06 0.02 -0.04 0.04 0.08 0.04 0.08 15 6 -0.04 -0.05 0.05 0.00 0.00 -0.01 0.01 -0.00 -0.01 16 6 0.03 0.02 0.00 -0.04 -0.03 0.02 -0.04 0.07 0.01 17 6 0.02 0.03 0.01 -0.05 -0.03 0.03 -0.07 0.10 0.05 18 6 -0.03 -0.02 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.01 19 6 0.05 0.03 -0.05 -0.09 -0.03 0.10 -0.04 -0.06 0.02 20 6 0.03 -0.02 -0.04 -0.06 0.00 0.09 -0.01 -0.18 0.02 21 6 0.03 -0.13 -0.07 0.12 -0.15 -0.09 -0.08 -0.03 -0.01 22 6 -0.03 0.03 0.03 -0.00 0.00 -0.00 -0.03 0.07 0.01 23 6 0.03 -0.00 -0.02 -0.07 -0.01 0.06 -0.06 -0.12 -0.00 24 6 -0.04 0.01 -0.05 0.01 -0.00 0.01 0.00 -0.00 0.00 25 6 0.04 -0.01 0.01 -0.03 0.05 0.02 0.07 -0.03 0.02 26 6 -0.05 0.01 -0.05 0.01 -0.00 0.01 0.00 0.00 0.00 27 6 0.02 0.02 -0.05 -0.00 -0.00 0.01 -0.00 0.01 0.01 28 6 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 29 6 0.05 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 30 6 0.05 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 31 6 0.07 0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.01 -0.01 32 1 -0.11 0.19 -0.10 0.03 -0.05 0.03 -0.02 0.08 0.04 33 1 -0.01 -0.00 0.08 -0.05 -0.17 0.14 0.15 0.29 -0.29 34 1 -0.09 -0.06 -0.09 -0.24 0.16 0.05 0.45 0.06 0.10 35 1 -0.00 -0.20 -0.02 0.08 -0.08 0.07 0.08 0.07 0.09 36 1 0.02 -0.20 0.11 0.03 -0.00 -0.02 0.11 -0.07 0.04 37 1 0.06 -0.03 0.21 -0.05 -0.05 0.08 0.16 0.09 0.13 38 1 -0.13 0.40 0.15 -0.24 0.19 0.25 0.10 -0.01 -0.03 39 1 0.03 0.05 0.02 -0.07 -0.02 0.01 -0.11 0.14 0.04 40 1 0.05 0.03 -0.05 -0.07 -0.01 0.12 -0.00 -0.08 0.04 41 1 0.06 -0.03 -0.05 -0.10 0.01 0.10 0.02 -0.29 -0.01 42 1 0.05 -0.19 -0.09 0.21 -0.29 -0.11 -0.13 -0.01 -0.03 43 1 -0.03 0.08 0.03 -0.01 -0.00 -0.00 -0.05 0.14 0.03 44 1 0.05 0.05 0.08 -0.11 0.14 0.11 0.17 -0.01 0.04 45 1 -0.07 0.00 -0.05 0.01 -0.00 0.01 0.00 -0.00 0.00 46 1 0.05 0.05 -0.10 -0.00 -0.00 0.02 -0.00 0.01 0.01 47 1 -0.05 -0.02 0.04 0.01 0.01 -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 -- 382.3084 395.8595 407.7748 Red. masses -- 6.3328 5.1104 2.9038 Frc consts -- 0.5453 0.4718 0.2845 IR Inten -- 0.6817 5.3475 0.1849 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.04 0.09 -0.06 -0.06 -0.05 0.00 -0.00 0.00 2 9 0.00 -0.00 0.06 -0.01 0.02 0.00 -0.00 -0.00 0.02 3 9 -0.07 0.01 -0.21 -0.02 -0.08 -0.06 0.01 0.02 -0.02 4 8 0.23 0.09 -0.05 0.05 0.02 -0.03 0.03 -0.02 -0.03 5 7 -0.03 0.03 0.08 -0.02 -0.02 0.02 0.01 0.01 0.00 6 7 -0.01 0.10 0.08 0.05 -0.10 -0.02 0.00 -0.01 -0.00 7 7 -0.01 -0.00 0.07 0.01 -0.05 0.02 0.01 0.01 -0.00 8 7 -0.03 0.06 -0.04 0.02 -0.02 -0.00 -0.00 -0.01 0.00 9 7 -0.00 -0.01 -0.02 0.00 0.01 -0.01 -0.00 0.01 0.00 10 6 0.13 0.01 -0.11 0.05 0.04 -0.01 0.00 0.01 -0.03 11 6 0.07 -0.05 -0.16 0.03 0.16 0.12 -0.01 0.02 -0.01 12 6 0.07 0.01 -0.04 0.05 0.04 -0.04 -0.05 -0.02 -0.00 13 6 0.05 -0.07 -0.00 0.07 -0.19 -0.04 -0.00 0.02 -0.00 14 6 -0.07 -0.16 -0.14 -0.01 0.22 0.15 0.00 0.01 0.00 15 6 0.01 -0.02 0.00 0.03 0.04 0.02 -0.00 0.01 0.00 16 6 0.01 -0.04 0.03 0.03 -0.09 -0.03 0.00 0.01 0.01 17 6 -0.05 -0.08 0.05 0.03 -0.20 -0.03 -0.01 0.02 0.00 18 6 0.00 0.03 0.04 0.01 -0.04 0.01 0.00 -0.01 -0.00 19 6 -0.05 -0.02 0.09 -0.02 0.02 0.02 0.00 -0.00 0.02 20 6 -0.08 0.01 0.14 -0.06 0.16 0.07 -0.00 -0.02 0.01 21 6 -0.05 0.09 0.04 -0.01 -0.02 0.01 0.01 -0.00 0.00 22 6 0.04 -0.12 0.02 -0.06 0.08 0.04 0.00 0.00 0.00 23 6 -0.11 -0.01 0.09 -0.07 0.12 0.04 0.01 -0.02 0.01 24 6 -0.03 0.02 -0.04 -0.02 -0.00 -0.04 0.00 0.00 0.00 25 6 -0.00 -0.00 -0.02 0.03 -0.04 0.00 -0.01 -0.00 0.00 26 6 -0.04 -0.00 -0.04 -0.04 -0.00 -0.04 0.03 -0.18 -0.06 27 6 -0.00 -0.00 -0.06 -0.01 0.03 -0.04 -0.03 0.19 0.07 28 6 -0.03 -0.02 -0.00 -0.03 0.02 0.01 -0.03 0.19 0.06 29 6 0.02 0.00 -0.02 0.02 0.01 -0.02 0.03 -0.18 -0.06 30 6 0.01 0.01 0.02 0.01 -0.01 0.00 0.00 -0.01 -0.00 31 6 0.02 0.02 0.04 0.03 -0.02 0.02 0.00 -0.02 -0.01 32 1 0.01 -0.01 -0.19 0.02 0.23 0.15 -0.01 0.02 -0.01 33 1 0.06 0.10 -0.09 0.06 0.09 -0.17 -0.06 -0.07 0.13 34 1 0.16 -0.09 -0.05 0.19 0.00 0.00 -0.17 -0.06 -0.06 35 1 -0.12 -0.30 -0.26 -0.01 0.27 0.17 -0.00 0.01 -0.00 36 1 -0.13 -0.11 -0.00 -0.01 0.26 0.14 0.00 -0.00 0.01 37 1 -0.13 -0.17 -0.08 -0.01 0.20 0.08 0.01 0.01 0.01 38 1 0.18 0.08 -0.02 0.02 0.01 -0.05 0.06 -0.01 -0.04 39 1 -0.11 -0.10 -0.01 0.03 -0.30 -0.07 -0.02 0.04 0.00 40 1 0.03 -0.01 0.17 0.02 -0.00 0.04 0.01 0.00 0.03 41 1 -0.12 0.04 0.16 -0.09 0.28 0.09 -0.01 -0.04 0.01 42 1 -0.08 0.16 0.05 -0.02 -0.00 0.01 0.02 -0.01 0.00 43 1 0.06 -0.22 -0.00 -0.12 0.16 0.09 -0.01 0.05 0.01 44 1 0.02 -0.05 -0.07 0.06 -0.04 -0.00 -0.02 -0.00 -0.00 45 1 -0.07 -0.01 -0.04 -0.07 -0.02 -0.04 0.07 -0.41 -0.14 46 1 0.02 -0.01 -0.09 0.01 0.07 -0.06 -0.07 0.40 0.14 47 1 -0.04 -0.05 0.02 -0.05 0.03 0.04 -0.06 0.40 0.14 48 1 0.06 0.00 -0.02 0.05 0.00 -0.02 0.07 -0.41 -0.14 31 32 33 A A A Frequencies -- 409.5772 440.7060 465.6604 Red. masses -- 2.7530 5.8603 5.2508 Frc consts -- 0.2721 0.6706 0.6708 IR Inten -- 1.2263 0.1600 0.1220 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.03 0.00 -0.09 0.01 -0.03 0.02 0.04 -0.00 2 9 0.01 0.01 -0.05 0.03 0.02 -0.04 -0.01 -0.01 0.01 3 9 -0.02 -0.05 0.07 -0.03 0.01 0.04 0.01 -0.00 -0.01 4 8 -0.08 0.05 0.11 -0.08 -0.06 0.00 0.01 0.01 -0.02 5 7 -0.04 -0.02 0.00 0.01 0.00 -0.02 -0.00 -0.00 -0.00 6 7 -0.01 0.05 0.01 0.21 -0.03 0.11 -0.03 -0.12 -0.07 7 7 -0.02 -0.01 0.01 0.00 0.02 -0.02 0.00 -0.01 0.00 8 7 0.01 0.03 -0.01 -0.00 -0.00 0.01 0.00 -0.01 0.00 9 7 0.00 -0.01 -0.00 -0.05 -0.03 -0.04 0.04 -0.12 -0.03 10 6 -0.01 -0.04 0.09 0.01 -0.02 0.06 0.00 0.02 -0.02 11 6 0.01 -0.08 -0.01 0.14 0.01 0.00 -0.05 0.01 0.04 12 6 0.17 0.07 0.01 -0.03 -0.01 0.05 -0.01 0.00 -0.01 13 6 0.01 -0.05 0.01 -0.00 0.02 0.03 0.00 0.02 -0.01 14 6 -0.01 -0.07 -0.04 -0.02 0.00 0.00 0.02 0.04 0.04 15 6 0.00 -0.03 -0.01 0.14 0.00 -0.02 -0.02 -0.07 -0.01 16 6 -0.02 -0.03 -0.03 -0.02 0.01 -0.02 0.01 0.02 0.00 17 6 0.04 -0.05 -0.01 -0.01 0.10 0.03 0.00 -0.03 -0.02 18 6 -0.00 0.02 0.00 0.12 -0.00 0.17 -0.04 0.06 -0.03 19 6 -0.01 0.01 -0.06 -0.02 0.02 -0.03 0.01 -0.02 0.01 20 6 0.01 0.07 -0.04 0.03 -0.06 -0.04 -0.01 0.02 0.02 21 6 -0.04 0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 22 6 0.01 -0.06 -0.01 0.02 -0.11 0.18 0.02 -0.12 -0.08 23 6 -0.01 0.05 -0.05 0.01 -0.05 -0.05 -0.00 0.02 0.02 24 6 -0.00 0.01 0.01 -0.05 0.13 -0.12 -0.04 0.29 0.14 25 6 0.02 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 26 6 0.01 -0.06 -0.02 -0.11 0.01 -0.12 0.02 0.02 0.04 27 6 -0.01 0.05 0.02 -0.02 0.05 -0.19 -0.00 0.02 0.06 28 6 -0.01 0.05 0.02 -0.07 -0.06 -0.01 0.05 -0.17 -0.06 29 6 0.01 -0.06 -0.02 0.06 -0.01 -0.10 0.02 -0.19 -0.04 30 6 -0.00 0.01 0.00 -0.01 0.02 0.04 -0.01 0.09 0.02 31 6 -0.00 0.01 0.00 0.02 0.04 0.16 -0.06 0.30 0.06 32 1 0.04 -0.12 -0.01 0.20 -0.02 0.05 -0.07 0.04 0.03 33 1 0.19 0.23 -0.43 -0.04 -0.03 0.17 -0.01 -0.01 0.02 34 1 0.54 0.18 0.21 -0.14 0.01 0.01 -0.03 -0.02 -0.03 35 1 0.01 -0.08 -0.04 -0.05 -0.07 -0.07 0.03 0.10 0.09 36 1 -0.01 -0.03 -0.04 -0.08 0.10 0.10 0.05 -0.01 -0.01 37 1 -0.04 -0.09 -0.06 -0.09 -0.04 -0.03 0.07 0.06 0.04 38 1 -0.20 0.04 0.12 -0.07 -0.07 -0.03 0.03 0.02 -0.01 39 1 0.07 -0.09 -0.00 -0.02 0.19 0.06 0.01 -0.08 -0.03 40 1 -0.04 -0.00 -0.09 -0.05 0.09 -0.03 0.03 -0.06 0.01 41 1 0.05 0.11 -0.05 0.07 -0.07 -0.06 -0.03 0.01 0.02 42 1 -0.06 0.04 -0.01 0.02 -0.02 -0.01 0.00 -0.01 -0.00 43 1 0.02 -0.10 -0.02 -0.11 -0.16 0.28 0.05 -0.10 -0.11 44 1 0.06 0.02 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 45 1 0.02 -0.13 -0.04 -0.23 -0.07 -0.16 0.08 -0.18 -0.03 46 1 -0.02 0.10 0.04 0.03 0.02 -0.27 0.02 -0.17 0.01 47 1 -0.01 0.10 0.03 -0.10 -0.17 0.02 0.10 -0.44 -0.16 48 1 0.02 -0.14 -0.05 0.20 -0.07 -0.12 0.03 -0.47 -0.13 34 35 36 A A A Frequencies -- 481.5691 516.9867 526.8412 Red. masses -- 3.0606 6.3619 5.7787 Frc consts -- 0.4182 1.0018 0.9450 IR Inten -- 9.4519 6.4852 32.3396 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.01 2 9 0.02 -0.04 -0.01 -0.22 -0.01 -0.18 0.06 -0.04 0.19 3 9 0.00 -0.02 0.00 0.23 0.06 -0.03 0.14 0.03 0.01 4 8 -0.00 -0.03 -0.01 -0.04 0.00 0.07 0.12 0.04 0.13 5 7 0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 0.03 6 7 0.02 0.00 0.02 0.03 -0.00 0.03 0.05 -0.05 0.05 7 7 -0.00 -0.00 -0.02 -0.00 0.00 0.00 0.02 -0.00 0.03 8 7 0.01 -0.01 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.02 9 7 -0.01 0.00 0.00 -0.02 -0.00 0.00 -0.05 -0.02 0.01 10 6 -0.01 0.03 0.01 -0.07 -0.03 0.02 -0.19 -0.03 -0.08 11 6 -0.01 0.00 -0.04 -0.03 -0.03 0.02 -0.10 0.03 -0.04 12 6 -0.02 0.00 0.04 0.03 0.00 -0.02 -0.02 -0.04 -0.15 13 6 -0.05 0.19 0.05 -0.01 0.04 -0.14 -0.19 -0.02 -0.06 14 6 0.01 -0.04 -0.02 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 15 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.04 0.11 -0.00 16 6 -0.05 0.20 0.05 -0.02 0.04 -0.15 -0.03 -0.02 0.15 17 6 0.04 -0.18 -0.04 0.01 0.04 -0.15 -0.13 -0.00 -0.12 18 6 0.02 -0.00 0.02 0.03 -0.00 0.03 0.06 -0.04 0.05 19 6 0.03 -0.14 -0.04 -0.01 -0.06 0.21 0.00 -0.01 0.01 20 6 -0.02 0.09 0.02 -0.01 -0.05 0.20 -0.10 0.02 -0.19 21 6 -0.00 -0.02 -0.01 -0.00 0.00 -0.00 0.00 0.02 0.02 22 6 0.01 -0.00 0.03 0.01 -0.00 0.03 0.02 0.02 0.07 23 6 -0.02 0.11 0.02 0.09 -0.04 0.26 0.10 0.03 -0.04 24 6 0.00 -0.00 -0.02 0.01 0.00 -0.02 0.03 0.03 -0.02 25 6 0.00 0.00 0.01 0.00 0.00 -0.00 0.01 -0.02 -0.01 26 6 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.02 0.02 -0.02 27 6 -0.00 0.00 -0.02 0.00 0.01 -0.02 0.01 0.03 -0.04 28 6 -0.00 0.01 0.00 0.00 0.00 -0.00 0.02 -0.01 -0.01 29 6 0.00 0.01 -0.01 0.01 0.01 -0.02 0.02 0.00 -0.04 30 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.01 31 6 0.00 -0.02 0.02 -0.00 -0.01 0.02 -0.02 0.01 0.07 32 1 0.00 -0.01 -0.04 -0.00 -0.06 0.03 -0.05 -0.01 -0.02 33 1 -0.03 -0.02 0.16 0.05 0.02 -0.24 0.04 -0.06 -0.57 34 1 -0.13 -0.01 -0.01 0.20 0.07 0.08 0.33 0.02 0.02 35 1 0.01 -0.07 -0.04 0.01 0.04 0.03 0.03 -0.02 0.01 36 1 0.01 -0.07 -0.02 0.01 0.00 -0.04 0.02 -0.06 -0.07 37 1 0.01 -0.02 0.03 0.01 -0.01 -0.03 0.01 0.02 0.04 38 1 -0.10 -0.06 -0.12 -0.19 -0.03 0.00 -0.01 0.01 0.05 39 1 0.14 -0.57 -0.12 -0.11 0.03 -0.26 -0.03 -0.01 -0.04 40 1 0.13 -0.58 -0.14 0.17 -0.06 0.35 -0.17 -0.04 -0.15 41 1 0.00 0.01 -0.00 -0.31 -0.14 0.30 -0.21 -0.02 -0.15 42 1 -0.00 -0.04 -0.02 -0.01 0.01 -0.00 0.01 0.05 0.04 43 1 -0.00 -0.00 0.04 -0.02 -0.02 0.06 -0.03 0.08 0.12 44 1 0.01 0.01 0.02 0.01 0.00 -0.00 0.01 -0.03 -0.02 45 1 -0.02 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.02 46 1 0.00 0.01 -0.02 0.00 0.01 -0.02 0.01 0.02 -0.04 47 1 -0.01 0.01 0.01 0.01 0.01 -0.00 0.04 -0.02 -0.03 48 1 0.02 0.02 -0.00 0.02 0.02 -0.01 0.07 -0.00 -0.04 37 38 39 A A A Frequencies -- 537.0566 567.4329 574.9548 Red. masses -- 8.9372 4.1572 4.2729 Frc consts -- 1.5188 0.7886 0.8322 IR Inten -- 10.9070 14.8609 22.8361 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.06 -0.14 0.00 -0.04 0.05 0.01 0.01 -0.01 2 9 0.00 -0.01 0.02 0.00 0.02 -0.05 0.00 -0.00 -0.00 3 9 0.02 0.01 0.00 0.00 -0.01 0.02 -0.01 -0.00 0.00 4 8 0.01 0.01 0.01 0.03 -0.03 0.02 -0.02 0.02 -0.03 5 7 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 -0.01 -0.01 6 7 0.04 -0.00 0.04 0.01 0.00 -0.03 -0.03 0.02 -0.00 7 7 0.00 0.00 0.00 0.00 -0.01 -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 0.29 0.10 -0.15 0.03 -0.09 -0.05 -0.07 0.01 -0.09 10 6 -0.02 -0.01 -0.01 -0.01 0.01 0.01 0.00 -0.00 -0.01 11 6 0.01 0.00 -0.01 0.03 0.07 -0.08 -0.04 -0.04 0.04 12 6 -0.00 -0.01 -0.02 0.00 0.01 0.03 -0.00 -0.01 -0.02 13 6 -0.03 0.00 -0.01 -0.00 -0.02 0.03 0.00 0.01 0.00 14 6 -0.00 -0.01 -0.01 -0.01 -0.03 -0.05 0.00 0.01 0.01 15 6 0.01 0.02 -0.01 -0.02 0.17 -0.01 -0.01 -0.06 0.00 16 6 -0.01 0.01 0.02 -0.04 -0.04 -0.02 -0.00 0.01 -0.00 17 6 -0.02 0.00 -0.02 0.04 0.01 0.04 0.02 -0.01 0.00 18 6 -0.08 -0.05 0.11 0.01 -0.10 -0.04 -0.01 0.02 -0.00 19 6 0.00 -0.01 0.00 -0.05 -0.00 0.01 -0.00 -0.01 -0.00 20 6 -0.01 0.00 -0.02 0.04 0.00 0.03 0.01 0.00 0.01 21 6 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.01 22 6 0.06 -0.01 0.13 -0.03 0.08 -0.00 -0.00 0.00 -0.01 23 6 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 24 6 -0.25 -0.08 0.10 0.01 -0.12 -0.03 0.06 -0.04 0.07 25 6 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.00 -0.01 26 6 -0.26 -0.04 -0.00 -0.03 0.07 0.03 0.05 -0.01 0.07 27 6 -0.17 -0.08 0.14 -0.02 0.08 0.04 0.05 -0.00 0.06 28 6 -0.25 -0.03 -0.03 -0.01 -0.05 -0.03 -0.08 0.03 -0.14 29 6 -0.13 -0.07 0.15 -0.00 -0.06 -0.02 -0.05 0.05 -0.17 30 6 0.08 0.03 -0.04 0.03 -0.19 -0.08 -0.05 -0.00 -0.12 31 6 0.30 0.06 -0.06 -0.02 0.28 0.12 0.16 -0.06 0.37 32 1 0.02 -0.01 0.00 0.06 0.03 -0.08 -0.05 -0.03 0.04 33 1 0.00 -0.01 -0.07 -0.00 0.01 0.03 -0.00 0.00 -0.01 34 1 0.04 0.00 0.00 -0.01 0.02 0.03 0.00 -0.02 -0.03 35 1 -0.01 -0.01 -0.02 -0.02 -0.18 -0.13 0.02 0.09 0.07 36 1 -0.01 0.01 0.00 -0.04 -0.04 0.03 0.03 0.00 -0.04 37 1 -0.01 -0.01 -0.01 -0.06 -0.02 0.06 0.03 0.00 -0.04 38 1 -0.03 -0.00 -0.01 -0.32 -0.11 -0.25 0.55 0.14 0.35 39 1 -0.01 -0.01 -0.01 0.04 0.01 0.04 0.03 -0.00 0.02 40 1 -0.01 -0.02 -0.02 -0.07 0.04 0.00 0.01 -0.03 -0.00 41 1 -0.04 -0.01 -0.01 0.07 0.01 0.02 0.02 0.00 0.01 42 1 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.02 0.02 0.02 43 1 0.03 -0.00 0.15 -0.01 0.18 -0.01 0.01 -0.06 -0.03 44 1 0.00 -0.00 -0.00 0.01 0.00 0.01 -0.02 -0.01 -0.01 45 1 -0.17 -0.04 -0.00 -0.06 0.38 0.14 0.18 0.07 0.10 46 1 -0.12 -0.05 0.07 -0.07 0.38 0.15 -0.04 -0.00 0.19 47 1 -0.36 -0.11 0.13 -0.06 0.21 0.06 -0.01 0.14 -0.23 48 1 -0.33 -0.09 0.13 -0.06 0.19 0.06 -0.18 0.08 -0.16 40 41 42 A A A Frequencies -- 577.3487 579.6354 607.4274 Red. masses -- 1.8598 3.1451 2.9932 Frc consts -- 0.3653 0.6226 0.6507 IR Inten -- 76.1877 5.1082 28.2964 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.02 -0.05 0.01 -0.03 0.04 -0.02 -0.04 0.08 2 9 0.00 -0.00 -0.00 0.02 0.03 -0.11 -0.03 -0.02 0.07 3 9 -0.00 -0.00 0.00 0.03 -0.01 0.07 -0.00 0.00 -0.05 4 8 -0.03 0.03 -0.03 0.04 -0.01 -0.01 -0.09 -0.06 0.03 5 7 -0.02 -0.01 -0.02 -0.02 -0.01 -0.01 -0.01 -0.00 -0.02 6 7 -0.00 0.02 0.05 0.02 -0.04 -0.03 0.04 0.01 -0.08 7 7 0.00 0.01 0.01 0.01 0.00 0.01 -0.00 0.00 -0.02 8 7 -0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 9 7 0.01 -0.04 0.02 0.01 0.03 0.01 0.03 0.01 -0.01 10 6 0.00 -0.01 -0.01 -0.04 0.02 -0.02 -0.00 0.00 0.07 11 6 -0.02 -0.05 0.05 -0.00 0.07 -0.08 0.08 0.01 -0.03 12 6 -0.00 -0.02 -0.04 -0.02 0.00 -0.05 0.02 0.05 0.08 13 6 -0.01 0.01 0.00 -0.07 -0.03 0.06 0.03 0.03 -0.05 14 6 -0.00 0.01 0.02 -0.00 -0.02 -0.03 0.00 -0.03 -0.04 15 6 0.00 -0.07 0.02 -0.02 0.13 -0.02 0.04 0.15 -0.04 16 6 -0.01 0.03 0.00 -0.15 -0.05 -0.01 0.11 -0.00 -0.01 17 6 0.01 -0.01 -0.00 0.09 -0.01 0.07 -0.07 -0.01 -0.08 18 6 0.01 0.01 0.03 0.01 -0.04 -0.01 0.01 -0.06 -0.05 19 6 -0.01 -0.01 0.00 -0.15 -0.04 0.03 0.11 0.02 -0.01 20 6 0.01 0.00 0.01 0.10 0.02 0.04 -0.08 -0.02 -0.04 21 6 0.01 0.01 0.01 0.01 0.01 0.02 0.01 -0.01 -0.01 22 6 0.01 -0.00 0.03 -0.00 0.01 -0.00 -0.03 0.02 -0.04 23 6 -0.00 0.01 0.00 0.02 0.02 -0.00 -0.02 0.04 0.03 24 6 0.00 -0.05 -0.05 -0.02 0.07 0.02 -0.02 0.02 0.01 25 6 -0.02 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.00 26 6 -0.01 0.02 -0.02 -0.01 -0.01 -0.00 -0.03 0.01 0.02 27 6 -0.02 0.03 -0.02 -0.00 -0.02 -0.00 -0.01 0.00 0.01 28 6 0.04 -0.01 0.04 -0.01 -0.01 0.00 -0.03 -0.02 0.00 29 6 0.02 -0.02 0.04 -0.00 -0.00 0.01 -0.01 -0.02 0.01 30 6 0.03 -0.09 0.01 -0.01 0.08 0.03 -0.00 0.03 0.01 31 6 -0.07 0.11 -0.06 0.01 -0.08 -0.04 0.02 -0.00 -0.03 32 1 -0.04 -0.04 0.05 0.02 0.04 -0.08 0.16 -0.06 0.00 33 1 -0.00 -0.00 -0.04 -0.02 0.00 -0.06 0.02 0.08 0.07 34 1 0.02 -0.03 -0.04 0.01 -0.02 -0.05 0.04 0.11 0.11 35 1 0.01 0.09 0.07 0.00 -0.14 -0.09 -0.02 -0.13 -0.11 36 1 0.02 0.02 -0.03 -0.01 -0.06 0.01 -0.04 0.03 0.05 37 1 0.02 -0.01 -0.06 -0.03 0.01 0.09 -0.07 -0.05 -0.01 38 1 0.72 0.18 0.47 0.63 0.10 0.29 0.64 0.08 0.41 39 1 0.04 -0.00 0.02 0.17 0.01 0.15 -0.10 0.00 -0.11 40 1 0.00 -0.06 -0.01 -0.24 -0.04 -0.05 0.18 -0.00 0.05 41 1 0.00 0.00 0.01 0.15 0.03 0.02 -0.15 -0.09 -0.02 42 1 0.03 0.03 0.03 0.04 0.02 0.03 0.02 -0.03 -0.01 43 1 -0.01 -0.09 0.05 -0.01 0.15 0.01 -0.00 0.18 -0.05 44 1 -0.03 -0.01 -0.02 -0.02 -0.02 -0.01 -0.02 0.01 0.01 45 1 -0.08 0.16 0.02 0.01 -0.17 -0.06 -0.02 -0.06 -0.01 46 1 -0.01 0.18 -0.01 0.02 -0.16 -0.06 0.00 -0.06 -0.01 47 1 -0.01 0.12 0.12 0.01 -0.17 -0.04 -0.03 -0.10 -0.01 48 1 0.05 0.12 0.09 0.02 -0.15 -0.04 -0.02 -0.08 -0.02 43 44 45 A A A Frequencies -- 612.3048 622.7943 640.1222 Red. masses -- 5.6744 5.2807 3.2205 Frc consts -- 1.2534 1.2068 0.7775 IR Inten -- 3.1549 10.6322 19.8690 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.03 0.10 0.04 -0.01 -0.10 -0.02 -0.01 0.00 2 9 0.02 -0.05 -0.02 -0.01 -0.04 -0.00 -0.01 0.02 -0.00 3 9 0.01 0.05 0.02 -0.12 0.01 -0.03 -0.04 -0.03 -0.01 4 8 0.01 0.05 0.02 -0.04 0.01 0.02 0.00 0.05 0.03 5 7 -0.02 -0.02 -0.00 -0.02 -0.02 -0.01 -0.06 -0.05 -0.04 6 7 0.05 0.05 -0.13 -0.05 -0.05 0.10 0.01 0.01 -0.02 7 7 0.03 0.04 0.04 0.02 0.03 0.02 0.06 0.06 0.06 8 7 -0.03 0.01 -0.02 -0.02 0.00 -0.01 -0.05 -0.01 -0.04 9 7 0.04 0.01 -0.01 -0.04 -0.00 0.01 0.01 0.00 -0.00 10 6 0.02 -0.11 -0.04 -0.01 -0.07 -0.01 -0.00 -0.10 -0.04 11 6 0.17 -0.03 0.08 -0.09 -0.06 0.00 0.05 -0.07 0.07 12 6 -0.02 -0.10 -0.11 -0.01 -0.05 -0.03 -0.03 -0.11 -0.12 13 6 -0.01 -0.07 -0.01 0.12 -0.03 -0.00 0.03 0.04 0.02 14 6 0.01 0.06 0.07 -0.03 -0.04 -0.05 -0.00 0.01 0.02 15 6 0.14 -0.03 -0.05 -0.14 0.23 0.13 0.02 0.07 0.03 16 6 -0.10 0.30 0.08 0.08 0.17 -0.00 0.04 -0.02 -0.02 17 6 -0.00 -0.02 -0.01 0.07 -0.04 0.04 0.01 0.10 0.05 18 6 -0.02 0.05 -0.06 0.03 -0.17 0.00 0.01 -0.04 -0.03 19 6 -0.03 -0.01 0.01 0.10 0.06 -0.03 0.05 -0.06 -0.03 20 6 -0.02 0.06 0.00 0.03 0.06 0.09 0.06 -0.10 0.02 21 6 0.02 0.05 0.03 0.02 0.03 0.01 0.05 0.07 0.05 22 6 -0.05 -0.00 -0.09 0.02 0.04 0.06 -0.01 0.01 -0.02 23 6 0.07 -0.26 -0.06 -0.01 -0.21 -0.04 -0.07 0.21 0.05 24 6 -0.01 -0.02 0.01 0.00 0.05 0.00 -0.00 0.01 0.01 25 6 -0.02 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.00 -0.01 26 6 -0.05 -0.03 0.04 0.04 0.06 -0.02 -0.01 0.01 0.02 27 6 -0.00 -0.01 0.03 -0.00 0.03 -0.01 0.00 0.01 0.01 28 6 -0.06 -0.01 0.00 0.06 -0.02 -0.01 -0.01 -0.01 -0.00 29 6 -0.02 -0.00 0.01 0.02 -0.02 -0.01 0.00 -0.01 -0.01 30 6 0.00 -0.01 -0.02 -0.01 0.06 0.03 -0.00 0.01 0.00 31 6 0.02 0.02 -0.03 -0.01 -0.03 0.03 0.00 0.00 -0.01 32 1 0.23 -0.01 0.14 -0.12 -0.07 -0.03 0.07 -0.06 0.09 33 1 -0.01 -0.08 -0.23 -0.00 -0.03 -0.12 -0.03 -0.07 -0.24 34 1 0.09 -0.10 -0.07 0.07 -0.02 0.01 0.07 -0.11 -0.08 35 1 -0.05 0.09 0.03 -0.02 0.01 -0.02 -0.04 0.11 0.04 36 1 -0.07 0.26 0.17 -0.02 -0.02 -0.08 -0.04 0.15 0.05 37 1 -0.08 -0.04 -0.12 -0.03 -0.06 -0.10 -0.04 -0.06 -0.15 38 1 -0.11 0.04 0.10 -0.06 0.02 0.10 -0.28 0.00 0.00 39 1 -0.00 0.05 0.02 0.00 0.04 0.01 0.03 -0.03 0.01 40 1 -0.06 -0.04 -0.03 0.21 0.16 0.10 0.16 -0.34 -0.05 41 1 -0.11 0.44 0.09 0.04 0.41 0.14 0.21 -0.51 -0.09 42 1 0.06 0.12 0.07 0.05 0.07 0.04 0.16 0.18 0.14 43 1 0.05 -0.04 -0.17 -0.11 0.36 0.19 -0.03 0.12 -0.00 44 1 -0.02 -0.01 -0.04 -0.02 -0.00 -0.02 -0.02 -0.01 -0.03 45 1 -0.04 0.01 0.05 0.05 -0.09 -0.07 -0.01 -0.03 0.00 46 1 -0.01 0.01 0.04 0.02 -0.09 -0.06 0.01 -0.02 0.00 47 1 -0.08 0.03 0.03 0.09 -0.18 -0.08 -0.01 -0.05 -0.01 48 1 -0.06 0.03 0.02 0.07 -0.16 -0.06 0.00 -0.04 -0.02 46 47 48 A A A Frequencies -- 658.9576 660.6119 682.8353 Red. masses -- 3.8861 7.1599 3.9866 Frc consts -- 0.9942 1.8410 1.0952 IR Inten -- 17.2467 1.6236 8.7250 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 -0.01 0.02 0.01 -0.03 0.01 -0.01 0.04 2 9 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 3 9 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.09 -0.02 -0.02 4 8 0.01 0.04 -0.02 -0.00 -0.01 0.01 -0.02 -0.03 0.08 5 7 0.19 0.11 0.14 -0.05 -0.03 -0.04 0.03 0.03 0.02 6 7 -0.00 0.02 0.01 0.01 -0.04 0.06 0.06 -0.13 -0.06 7 7 -0.14 -0.05 -0.07 0.03 0.01 0.02 0.05 0.02 0.04 8 7 0.08 0.13 0.07 -0.02 -0.04 -0.02 0.10 0.06 0.07 9 7 0.00 -0.00 0.01 0.01 -0.02 0.05 0.00 -0.00 -0.00 10 6 0.02 -0.06 -0.04 -0.01 0.02 0.01 -0.11 -0.00 -0.02 11 6 0.04 -0.07 0.06 -0.02 0.02 -0.02 -0.08 0.07 -0.06 12 6 0.06 -0.12 -0.01 -0.02 0.04 0.01 -0.07 -0.03 -0.10 13 6 -0.01 -0.01 0.00 0.00 0.01 0.00 0.05 0.01 -0.01 14 6 -0.00 0.01 0.02 -0.00 -0.01 -0.02 -0.01 0.01 -0.01 15 6 0.01 0.05 0.05 -0.02 0.01 0.03 -0.01 0.06 -0.08 16 6 -0.02 0.02 0.01 0.01 -0.01 -0.00 0.08 0.02 -0.02 17 6 -0.00 0.03 0.01 0.00 -0.01 -0.00 0.08 0.01 0.02 18 6 0.01 -0.07 -0.03 -0.00 0.02 0.03 -0.03 0.21 0.07 19 6 -0.02 -0.03 -0.00 0.00 0.01 0.00 0.08 0.02 -0.02 20 6 0.01 -0.03 -0.01 -0.00 0.01 0.01 0.07 -0.00 0.07 21 6 -0.16 -0.07 -0.12 0.04 0.01 0.03 -0.06 -0.05 -0.04 22 6 -0.01 0.01 -0.00 0.01 -0.02 0.05 0.01 -0.04 0.01 23 6 -0.01 0.05 0.01 0.00 -0.02 -0.00 -0.04 -0.01 0.01 24 6 0.01 0.00 0.01 0.04 -0.02 0.07 -0.01 0.02 0.00 25 6 -0.03 0.03 -0.01 0.01 -0.01 0.01 -0.07 -0.07 -0.06 26 6 -0.03 0.00 0.05 -0.16 -0.12 0.27 0.00 -0.07 -0.03 27 6 0.05 0.02 0.01 0.35 0.04 0.05 0.00 -0.06 -0.02 28 6 -0.04 -0.02 -0.01 -0.30 -0.04 -0.01 -0.01 0.04 0.02 29 6 0.03 0.00 -0.04 0.19 0.12 -0.23 -0.01 0.04 0.02 30 6 -0.01 0.02 -0.00 -0.03 0.01 -0.07 0.01 -0.06 -0.02 31 6 -0.02 0.01 -0.04 -0.13 0.06 -0.23 0.00 0.01 -0.00 32 1 0.04 -0.05 0.07 -0.04 0.01 -0.05 -0.02 0.03 -0.03 33 1 0.08 -0.25 0.02 -0.02 0.07 0.01 -0.03 -0.08 -0.31 34 1 0.03 -0.14 -0.04 -0.01 0.05 0.02 0.10 0.02 -0.01 35 1 -0.04 0.10 0.04 0.00 -0.05 -0.03 0.05 -0.06 0.00 36 1 -0.03 0.13 0.04 0.00 -0.05 -0.02 0.04 -0.12 -0.07 37 1 -0.03 -0.06 -0.15 0.00 0.01 0.04 0.03 0.08 0.15 38 1 0.04 0.06 0.13 -0.00 -0.02 -0.04 0.03 -0.03 0.05 39 1 0.02 0.01 0.02 -0.00 -0.01 -0.00 0.06 0.01 0.01 40 1 -0.01 -0.14 -0.04 -0.00 0.07 0.02 0.19 0.02 0.07 41 1 0.04 -0.13 -0.03 -0.01 0.06 0.02 0.14 0.02 0.05 42 1 -0.52 -0.26 -0.37 0.14 0.06 0.09 -0.20 -0.15 -0.14 43 1 -0.05 0.16 0.03 -0.04 -0.05 0.09 0.09 -0.40 -0.07 44 1 -0.07 -0.01 -0.06 0.02 0.00 0.02 -0.25 -0.19 -0.19 45 1 -0.01 -0.05 0.03 -0.08 -0.10 0.28 -0.02 0.05 0.02 46 1 0.05 -0.02 0.01 0.32 0.03 0.09 -0.01 0.04 0.01 47 1 -0.03 -0.08 -0.03 -0.27 0.00 -0.06 -0.05 0.22 0.08 48 1 0.03 -0.05 -0.06 0.13 0.13 -0.23 -0.04 0.21 0.07 49 50 51 A A A Frequencies -- 690.4227 705.6379 730.1633 Red. masses -- 3.7941 5.5724 2.2540 Frc consts -- 1.0656 1.6348 0.7080 IR Inten -- 30.5760 6.1426 10.3005 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 -0.00 0.00 0.07 -0.01 -0.00 0.02 2 9 0.00 0.00 -0.00 -0.01 -0.00 0.02 0.00 0.01 0.01 3 9 0.04 0.01 0.01 -0.09 -0.02 -0.01 -0.01 -0.00 0.00 4 8 0.01 0.00 -0.02 -0.01 -0.02 0.07 0.01 0.02 -0.02 5 7 -0.09 -0.04 -0.06 0.04 0.04 0.03 -0.01 -0.02 -0.01 6 7 -0.03 0.07 0.03 0.04 0.23 -0.01 0.02 0.04 -0.02 7 7 0.18 0.10 0.12 -0.03 -0.04 -0.02 0.00 0.01 0.01 8 7 0.16 0.09 0.12 -0.00 -0.03 -0.01 -0.00 0.01 -0.00 9 7 -0.00 0.00 0.00 0.02 0.01 -0.00 0.01 -0.01 -0.01 10 6 0.04 0.02 0.02 -0.13 0.05 -0.02 -0.00 0.00 -0.01 11 6 0.03 -0.01 0.01 -0.14 0.05 -0.03 -0.03 -0.06 0.04 12 6 -0.02 0.07 0.02 -0.08 -0.00 -0.11 0.02 -0.04 -0.01 13 6 -0.02 0.00 0.01 0.01 0.05 -0.01 -0.03 0.13 0.03 14 6 0.00 -0.01 -0.00 -0.01 0.03 0.03 -0.00 -0.01 0.01 15 6 0.01 -0.07 0.02 0.08 -0.23 -0.21 0.02 0.02 -0.03 16 6 -0.02 -0.01 0.01 0.06 -0.03 -0.02 0.02 -0.11 -0.02 17 6 -0.03 -0.01 -0.00 0.10 -0.00 -0.01 0.02 -0.04 -0.02 18 6 0.02 -0.11 -0.03 0.09 -0.22 -0.02 0.02 -0.01 0.00 19 6 -0.03 -0.00 0.01 0.05 0.03 -0.00 -0.01 0.02 0.01 20 6 -0.03 0.00 -0.03 0.07 0.03 0.07 -0.01 0.06 0.01 21 6 -0.05 -0.05 -0.03 -0.01 -0.01 0.01 0.00 0.01 -0.00 22 6 -0.00 0.02 -0.00 -0.01 0.06 0.05 0.02 -0.10 -0.02 23 6 0.01 -0.00 -0.00 -0.02 -0.03 0.00 0.01 -0.05 -0.01 24 6 0.00 -0.01 -0.00 0.01 -0.06 -0.03 -0.01 0.10 0.03 25 6 -0.16 -0.14 -0.12 0.04 -0.00 0.02 -0.01 0.01 -0.00 26 6 -0.00 0.04 0.01 -0.04 0.08 0.04 0.00 -0.05 -0.01 27 6 -0.00 0.03 0.01 -0.02 0.08 0.01 0.00 -0.07 -0.03 28 6 0.00 -0.02 -0.01 -0.03 -0.07 -0.01 -0.02 0.06 0.03 29 6 0.01 -0.02 -0.01 0.01 -0.05 -0.03 -0.02 0.06 0.02 30 6 -0.01 0.04 0.01 -0.02 0.09 0.04 0.02 -0.12 -0.04 31 6 -0.00 -0.01 -0.00 0.01 -0.01 -0.03 0.00 0.03 0.01 32 1 0.00 -0.00 -0.00 -0.05 0.07 0.04 -0.00 -0.02 0.09 33 1 -0.05 0.17 0.08 -0.04 -0.10 -0.29 0.01 -0.03 0.04 34 1 -0.04 0.07 0.01 0.05 0.02 -0.05 -0.02 -0.06 -0.03 35 1 -0.01 0.00 -0.01 0.12 0.08 0.16 0.02 0.12 0.10 36 1 -0.01 0.02 0.02 0.13 -0.21 -0.20 0.03 0.01 -0.07 37 1 -0.00 -0.02 -0.03 0.13 0.15 0.20 0.04 -0.02 -0.09 38 1 -0.12 -0.02 -0.11 0.02 -0.03 -0.02 -0.05 0.01 -0.02 39 1 -0.03 -0.02 -0.01 0.10 -0.03 -0.02 0.06 -0.20 -0.05 40 1 -0.07 0.01 -0.02 0.11 0.14 0.09 -0.08 0.29 0.07 41 1 -0.06 -0.00 -0.02 0.11 0.07 0.06 -0.00 0.03 0.01 42 1 -0.14 -0.15 -0.11 -0.02 -0.04 -0.00 0.00 0.03 0.00 43 1 -0.04 0.18 0.03 -0.02 0.17 0.06 -0.14 0.72 0.15 44 1 -0.52 -0.39 -0.38 0.09 0.03 0.06 -0.01 -0.00 -0.01 45 1 0.01 -0.02 -0.01 -0.06 -0.01 0.00 0.01 -0.19 -0.06 46 1 0.00 -0.01 -0.00 -0.01 0.02 -0.01 0.01 -0.14 -0.04 47 1 0.02 -0.11 -0.04 -0.00 -0.27 -0.06 -0.03 0.13 0.06 48 1 0.02 -0.11 -0.04 0.05 -0.25 -0.09 -0.04 0.18 0.06 52 53 54 A A A Frequencies -- 734.2619 743.5465 759.7803 Red. masses -- 2.6351 7.3605 4.9196 Frc consts -- 0.8371 2.3976 1.6732 IR Inten -- 20.2769 3.8070 7.8572 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.01 0.01 0.01 0.00 0.01 -0.03 -0.01 -0.01 2 9 -0.00 0.01 -0.00 -0.04 0.04 -0.21 -0.01 0.01 -0.02 3 9 0.01 0.00 0.00 0.18 0.04 -0.00 0.01 0.00 0.00 4 8 0.01 0.02 -0.02 0.01 -0.01 0.04 0.03 0.05 -0.02 5 7 -0.01 -0.04 -0.01 0.01 -0.00 0.01 0.03 0.15 0.03 6 7 0.03 -0.04 -0.03 0.01 0.02 -0.01 0.02 -0.03 -0.01 7 7 -0.00 0.03 0.01 -0.01 0.01 -0.00 0.00 -0.12 -0.00 8 7 -0.01 0.03 -0.01 -0.01 0.01 -0.00 0.05 -0.10 0.01 9 7 0.00 0.01 0.00 -0.00 -0.00 0.00 0.03 0.01 -0.01 10 6 0.01 -0.02 -0.01 -0.02 -0.00 -0.02 -0.05 0.06 -0.01 11 6 -0.00 -0.06 0.04 -0.06 0.04 -0.03 0.07 -0.15 0.13 12 6 0.05 -0.09 0.01 -0.01 -0.07 -0.05 -0.21 0.29 -0.16 13 6 -0.04 0.19 0.05 0.03 -0.03 0.18 -0.01 0.05 0.03 14 6 -0.00 -0.01 0.01 -0.01 0.02 0.01 0.02 -0.10 -0.06 15 6 0.01 0.07 0.00 -0.01 -0.02 -0.06 0.03 0.06 0.09 16 6 0.03 -0.15 -0.03 0.09 0.02 -0.02 0.02 -0.03 -0.01 17 6 0.00 -0.06 -0.01 -0.31 -0.17 0.39 -0.02 -0.02 0.05 18 6 0.00 0.03 0.01 0.01 -0.02 0.01 0.02 0.05 -0.02 19 6 -0.01 0.03 0.01 0.19 0.08 -0.15 0.02 0.01 -0.02 20 6 -0.02 0.08 0.01 -0.17 -0.04 -0.01 -0.01 0.02 0.02 21 6 0.00 0.02 -0.01 -0.00 0.01 -0.00 -0.02 -0.06 0.07 22 6 -0.02 0.08 0.02 -0.00 -0.01 0.02 0.02 -0.00 -0.04 23 6 0.02 -0.07 -0.02 0.01 0.01 -0.04 0.00 -0.02 -0.01 24 6 0.02 -0.08 -0.03 -0.01 0.01 0.01 0.03 -0.03 -0.02 25 6 -0.02 0.02 -0.01 -0.00 0.01 -0.00 0.08 -0.09 0.03 26 6 -0.01 0.03 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.04 27 6 -0.02 0.05 0.01 0.01 -0.00 -0.00 -0.04 0.01 -0.01 28 6 0.00 -0.05 -0.01 -0.00 0.01 -0.00 0.00 -0.03 0.02 29 6 0.00 -0.05 -0.02 0.00 0.01 0.00 -0.03 -0.02 -0.02 30 6 -0.02 0.09 0.03 0.00 -0.01 -0.00 -0.02 0.03 0.02 31 6 0.01 -0.03 -0.01 -0.00 0.00 0.00 0.02 -0.00 -0.01 32 1 0.02 -0.04 0.07 -0.04 0.04 -0.01 0.09 -0.17 0.14 33 1 0.04 -0.07 0.06 0.00 -0.10 -0.08 -0.19 0.22 -0.16 34 1 0.00 -0.13 -0.03 0.02 -0.08 -0.05 -0.17 0.33 -0.13 35 1 -0.01 0.09 0.05 0.04 0.01 0.05 -0.05 0.09 -0.01 36 1 -0.01 0.06 -0.01 0.04 -0.09 -0.06 -0.04 0.11 -0.03 37 1 0.00 -0.05 -0.11 0.04 0.08 0.12 -0.02 -0.22 -0.37 38 1 -0.04 0.01 0.00 0.11 0.01 0.08 -0.05 0.03 -0.07 39 1 0.06 -0.30 -0.05 -0.30 -0.15 0.42 0.01 -0.11 0.04 40 1 -0.10 0.40 0.09 0.24 0.09 -0.12 0.00 0.11 0.01 41 1 -0.01 0.02 -0.00 0.05 0.04 -0.08 0.05 -0.01 -0.01 42 1 -0.00 0.06 0.00 -0.02 0.02 -0.01 -0.02 -0.20 0.01 43 1 0.13 -0.63 -0.14 -0.02 0.07 0.04 0.02 0.03 -0.04 44 1 -0.03 0.01 -0.03 0.01 0.01 -0.00 0.12 -0.06 0.07 45 1 -0.04 0.17 0.06 0.00 -0.03 -0.02 -0.05 0.06 0.06 46 1 -0.03 0.12 0.04 0.01 -0.02 -0.02 -0.07 0.06 0.05 47 1 0.01 -0.10 -0.02 -0.01 0.01 0.00 0.01 -0.02 0.01 48 1 0.02 -0.13 -0.04 0.01 0.01 0.00 -0.02 -0.02 -0.02 55 56 57 A A A Frequencies -- 770.7847 772.2409 777.3504 Red. masses -- 3.1498 2.2723 6.5573 Frc consts -- 1.1026 0.7984 2.3346 IR Inten -- 23.9405 28.4249 5.5169 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 -0.04 -0.01 0.01 -0.02 -0.07 -0.01 -0.00 2 9 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.03 -0.04 0.08 -0.02 -0.02 0.04 0.00 -0.01 -0.01 5 7 0.02 0.02 0.02 0.01 -0.01 0.00 -0.01 -0.03 -0.01 6 7 -0.07 0.01 0.09 -0.02 -0.03 0.03 0.02 -0.02 0.10 7 7 -0.01 -0.01 -0.00 -0.01 0.01 -0.00 0.00 0.02 -0.00 8 7 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.00 9 7 0.00 -0.01 -0.00 0.00 0.01 0.00 0.17 0.05 -0.08 10 6 -0.03 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 11 6 0.18 0.10 -0.07 0.07 0.06 -0.05 -0.09 0.02 -0.03 12 6 -0.05 -0.04 -0.10 -0.00 -0.04 -0.03 0.05 -0.04 0.05 13 6 -0.02 0.09 0.02 -0.01 0.03 0.01 0.01 -0.04 -0.01 14 6 0.04 0.04 0.00 0.01 0.03 0.01 -0.02 0.00 -0.01 15 6 0.01 -0.12 0.14 -0.00 -0.04 0.05 -0.03 -0.01 0.06 16 6 0.03 -0.05 -0.01 0.01 -0.02 -0.01 -0.00 0.02 0.00 17 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.01 -0.08 -0.07 -0.03 0.13 0.01 0.16 0.04 -0.07 19 6 0.02 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 20 6 -0.01 0.04 0.01 -0.00 0.01 0.01 0.00 -0.02 -0.00 21 6 -0.00 0.00 0.01 0.00 0.01 -0.00 0.01 0.01 -0.02 22 6 -0.01 0.08 -0.04 0.04 -0.13 -0.05 0.10 0.06 -0.09 23 6 0.00 -0.03 -0.00 0.00 -0.01 -0.00 -0.00 0.02 0.00 24 6 -0.01 0.09 0.03 0.03 -0.12 -0.04 0.18 0.07 -0.08 25 6 0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.02 0.02 -0.00 26 6 0.01 -0.02 0.00 0.00 0.03 0.02 0.02 -0.09 0.28 27 6 0.00 -0.02 0.00 -0.01 0.03 0.01 -0.21 0.02 -0.17 28 6 0.00 0.05 0.02 0.02 -0.06 -0.02 0.02 -0.07 0.22 29 6 -0.01 0.04 0.02 0.00 -0.06 -0.02 -0.17 0.03 -0.15 30 6 0.01 -0.08 -0.03 -0.02 0.11 0.04 -0.11 -0.05 0.04 31 6 -0.00 0.02 0.01 0.01 -0.03 -0.01 0.13 0.05 -0.06 32 1 0.10 -0.04 -0.22 0.03 0.00 -0.11 -0.14 0.04 -0.05 33 1 -0.03 -0.08 -0.19 0.00 -0.06 -0.07 0.04 -0.03 0.06 34 1 0.03 -0.04 -0.06 0.03 -0.05 -0.01 0.03 -0.05 0.05 35 1 -0.08 -0.32 -0.29 -0.03 -0.15 -0.12 0.03 0.02 0.04 36 1 -0.12 0.12 0.34 -0.05 0.03 0.15 0.04 -0.11 -0.10 37 1 -0.14 0.01 0.16 -0.06 0.04 0.13 0.04 0.06 0.08 38 1 0.08 -0.03 0.06 0.05 -0.02 0.03 0.01 -0.00 -0.01 39 1 0.06 -0.20 -0.04 0.02 -0.07 -0.02 -0.03 0.11 0.03 40 1 0.00 0.19 0.06 0.01 0.07 0.02 0.02 -0.09 -0.02 41 1 0.03 -0.10 -0.02 0.01 -0.04 -0.01 -0.01 0.06 0.01 42 1 -0.03 -0.01 -0.01 -0.01 0.01 -0.01 0.01 0.04 0.00 43 1 0.07 -0.29 -0.13 -0.15 0.73 0.14 0.07 -0.10 -0.07 44 1 0.03 0.01 0.01 0.00 0.01 -0.00 -0.02 0.01 -0.01 45 1 0.05 -0.21 -0.06 -0.04 0.27 0.11 -0.26 -0.18 0.25 46 1 0.02 -0.22 -0.05 -0.06 0.28 0.11 -0.40 -0.14 0.08 47 1 0.02 0.01 -0.01 0.02 -0.02 -0.01 0.11 -0.02 0.10 48 1 -0.01 0.00 0.00 -0.01 -0.01 -0.00 -0.02 0.04 -0.15 58 59 60 A A A Frequencies -- 838.2388 845.7844 852.8209 Red. masses -- 1.4958 1.3861 4.3691 Frc consts -- 0.6193 0.5842 1.8722 IR Inten -- 10.9010 12.7491 24.6454 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 -0.00 0.02 0.00 0.00 -0.14 -0.03 -0.01 2 9 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.01 5 7 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 6 7 0.00 -0.00 0.01 -0.00 0.01 -0.00 0.03 -0.01 0.05 7 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 8 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 10 6 -0.02 0.03 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 11 6 0.02 -0.01 0.01 0.01 -0.00 0.00 -0.07 0.01 -0.01 12 6 0.00 -0.02 -0.02 -0.00 -0.00 -0.00 0.01 -0.01 0.03 13 6 -0.02 0.08 0.02 -0.00 0.01 0.00 0.00 -0.04 -0.01 14 6 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.02 -0.01 -0.02 15 6 0.01 -0.00 0.02 -0.00 -0.00 -0.00 0.03 -0.00 0.06 16 6 0.01 -0.05 -0.01 0.00 -0.00 -0.00 -0.00 0.02 0.01 17 6 0.02 -0.08 -0.02 0.00 -0.00 -0.00 -0.00 0.02 0.01 18 6 0.01 0.01 -0.01 -0.00 -0.04 -0.00 0.11 0.04 -0.06 19 6 -0.01 0.06 0.01 -0.00 0.00 0.00 0.01 -0.02 -0.01 20 6 0.03 -0.11 -0.02 0.00 -0.01 -0.00 -0.00 0.02 0.01 21 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 22 6 0.03 0.01 -0.01 -0.04 -0.00 0.00 0.35 0.09 -0.07 23 6 -0.01 0.05 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 24 6 -0.00 -0.00 -0.00 -0.01 0.06 0.02 0.01 0.02 -0.00 25 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 26 6 -0.01 0.01 -0.01 0.02 -0.11 -0.03 -0.04 -0.01 -0.10 27 6 0.01 -0.00 0.02 -0.01 0.03 -0.00 0.05 -0.01 0.12 28 6 -0.01 0.00 -0.01 0.02 -0.09 -0.02 -0.10 -0.02 -0.10 29 6 0.00 -0.01 0.02 -0.01 0.05 0.00 0.01 -0.02 0.14 30 6 0.00 -0.00 -0.00 -0.01 0.03 0.01 0.03 0.01 -0.01 31 6 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 32 1 0.02 -0.02 0.00 0.01 -0.00 -0.00 -0.10 0.04 -0.01 33 1 0.00 -0.04 -0.01 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 34 1 -0.01 -0.05 -0.04 -0.00 -0.00 -0.01 0.03 0.01 0.05 35 1 -0.01 -0.01 -0.02 -0.00 -0.00 -0.01 0.03 0.03 0.05 36 1 -0.01 0.03 0.03 -0.00 0.01 0.01 0.04 -0.11 -0.13 37 1 -0.01 -0.03 -0.03 -0.00 -0.00 -0.00 0.04 0.03 0.02 38 1 -0.03 -0.01 -0.05 -0.00 -0.00 -0.00 0.02 0.00 -0.01 39 1 -0.11 0.47 0.10 -0.01 0.02 0.00 0.03 -0.09 -0.01 40 1 0.08 -0.31 -0.07 0.00 -0.02 -0.00 -0.01 0.09 0.02 41 1 -0.16 0.73 0.17 -0.01 0.04 0.01 0.05 -0.18 -0.04 42 1 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.03 0.03 0.02 43 1 0.05 0.01 -0.03 -0.07 0.02 0.03 0.56 0.16 -0.23 44 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 45 1 0.01 -0.01 -0.02 -0.10 0.59 0.22 0.02 0.22 -0.02 46 1 0.01 0.00 0.01 0.03 -0.25 -0.09 0.10 -0.17 0.04 47 1 -0.02 -0.02 -0.01 -0.08 0.59 0.20 -0.20 0.17 0.06 48 1 -0.01 -0.01 0.02 0.06 -0.25 -0.10 -0.09 -0.23 0.07 61 62 63 A A A Frequencies -- 868.3751 870.1133 870.5126 Red. masses -- 1.5875 1.6231 1.4264 Frc consts -- 0.7053 0.7240 0.6369 IR Inten -- 60.3377 41.1138 13.9257 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 9 0.00 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 7 0.01 0.00 0.01 0.00 -0.00 0.00 0.03 0.02 0.02 6 7 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 7 7 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 8 7 0.01 0.01 0.01 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 0.01 -0.02 -0.00 17 6 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 18 6 -0.00 0.00 0.00 0.02 -0.07 -0.02 -0.00 -0.00 -0.00 19 6 0.04 -0.16 -0.04 0.00 -0.00 -0.00 -0.01 0.04 0.01 20 6 0.01 -0.06 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 21 6 -0.03 -0.02 -0.03 -0.00 -0.00 -0.00 -0.12 -0.09 -0.09 22 6 -0.01 -0.00 -0.00 0.01 0.03 -0.00 -0.01 -0.00 -0.00 23 6 -0.02 0.10 0.02 -0.00 0.00 0.00 0.01 -0.02 -0.01 24 6 0.00 -0.00 -0.00 -0.02 0.12 0.04 -0.00 -0.00 0.00 25 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 -0.01 26 6 0.00 0.00 0.00 0.00 -0.04 -0.02 0.00 -0.00 0.00 27 6 -0.00 0.00 -0.00 0.02 -0.09 -0.03 -0.00 0.00 -0.00 28 6 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.00 0.00 0.00 29 6 -0.00 0.00 -0.00 0.02 -0.11 -0.03 -0.00 0.00 -0.00 30 6 0.00 -0.00 -0.00 -0.01 0.08 0.03 -0.00 -0.00 0.00 31 6 -0.00 0.00 0.00 0.01 -0.03 -0.01 0.00 0.00 0.00 32 1 0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.01 -0.01 0.00 33 1 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 34 1 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.01 35 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 36 1 -0.00 0.01 0.01 0.00 -0.01 -0.01 -0.00 0.01 0.01 37 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 38 1 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.00 39 1 -0.03 0.12 0.02 -0.00 0.00 0.00 0.01 -0.03 -0.00 40 1 -0.19 0.84 0.19 -0.00 0.02 0.00 0.05 -0.21 -0.05 41 1 -0.06 0.28 0.06 -0.00 0.00 0.00 0.02 -0.06 -0.01 42 1 0.18 0.13 0.13 0.00 0.00 0.00 0.65 0.47 0.49 43 1 -0.01 -0.00 0.00 0.03 -0.05 -0.03 -0.01 0.00 0.00 44 1 0.03 0.02 0.02 0.00 0.00 0.00 0.10 0.07 0.08 45 1 0.00 -0.00 -0.00 -0.02 0.15 0.05 -0.00 -0.00 0.00 46 1 0.00 -0.01 -0.00 -0.09 0.56 0.19 -0.00 0.00 -0.00 47 1 0.00 -0.00 -0.00 -0.04 0.17 0.06 0.00 -0.00 -0.00 48 1 0.00 -0.01 -0.01 -0.12 0.68 0.24 0.00 0.00 -0.00 64 65 66 A A A Frequencies -- 903.3591 904.5214 916.6554 Red. masses -- 1.5042 2.5274 5.0814 Frc consts -- 0.7232 1.2183 2.5156 IR Inten -- 9.6187 15.9552 4.7671 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.04 -0.01 -0.01 2 9 -0.00 0.00 -0.00 -0.01 0.00 -0.02 -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 0.02 0.01 -0.04 0.08 0.04 -0.13 0.02 0.01 -0.04 5 7 -0.00 -0.00 0.00 -0.01 -0.02 0.01 -0.00 0.01 0.01 6 7 0.00 0.00 0.01 0.01 -0.00 0.03 -0.15 0.02 -0.23 7 7 0.03 0.02 -0.00 0.01 0.01 -0.06 0.01 0.00 -0.01 8 7 0.02 0.02 0.02 -0.02 -0.01 -0.00 0.00 -0.01 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 10 6 -0.05 -0.01 0.00 -0.16 -0.02 0.00 -0.02 -0.03 0.00 11 6 0.01 -0.01 -0.00 0.03 -0.02 -0.00 0.06 -0.03 -0.02 12 6 -0.03 -0.01 0.06 -0.08 -0.03 0.18 -0.03 0.00 0.04 13 6 -0.01 -0.00 -0.00 -0.04 -0.00 -0.00 -0.01 0.02 0.00 14 6 0.01 0.00 0.01 0.02 0.01 0.02 0.05 0.05 0.04 15 6 0.00 -0.01 0.01 0.02 -0.02 0.02 -0.04 -0.00 -0.08 16 6 0.00 -0.00 0.01 0.02 -0.00 0.02 0.00 -0.01 0.01 17 6 0.00 -0.00 0.01 0.01 -0.00 0.02 0.00 -0.00 0.00 18 6 0.00 0.00 -0.00 0.01 0.01 -0.02 -0.17 -0.06 0.09 19 6 0.01 0.00 -0.00 0.05 0.01 -0.01 0.01 0.00 0.00 20 6 0.01 -0.00 0.01 0.03 -0.00 0.02 0.01 -0.01 -0.00 21 6 0.03 0.01 0.01 0.02 -0.01 -0.03 0.00 -0.00 -0.00 22 6 -0.01 -0.00 -0.01 -0.05 -0.00 -0.04 0.29 0.00 0.27 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 24 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.08 -0.02 0.03 25 6 -0.12 -0.08 -0.09 0.05 0.05 0.05 0.00 0.00 0.00 26 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.04 -0.02 0.07 27 6 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.03 0.02 -0.07 28 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.10 -0.02 0.07 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.04 -0.13 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.00 0.01 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 32 1 0.02 -0.03 -0.01 0.07 -0.12 -0.02 0.07 -0.16 -0.09 33 1 -0.01 -0.00 -0.11 -0.02 -0.02 -0.38 -0.02 0.02 -0.10 34 1 0.11 0.06 0.14 0.35 0.20 0.47 0.08 0.07 0.12 35 1 -0.01 -0.00 -0.01 -0.04 -0.02 -0.04 -0.07 -0.11 -0.13 36 1 -0.01 0.03 0.03 -0.04 0.10 0.12 -0.09 0.19 0.30 37 1 -0.01 -0.01 -0.01 -0.05 -0.04 -0.03 -0.11 -0.02 0.04 38 1 0.02 0.01 -0.04 0.09 0.04 -0.14 -0.00 0.01 -0.01 39 1 0.01 -0.00 0.02 0.05 -0.00 0.07 0.01 -0.01 0.01 40 1 0.02 0.01 0.01 0.09 0.02 0.03 0.02 -0.00 0.01 41 1 0.02 0.01 0.00 0.07 0.04 0.01 -0.00 0.06 0.01 42 1 -0.11 -0.10 -0.10 0.06 -0.01 -0.01 0.01 -0.01 -0.00 43 1 -0.02 -0.00 -0.00 -0.08 -0.00 -0.01 0.53 0.08 0.09 44 1 0.63 0.48 0.49 -0.38 -0.20 -0.21 -0.02 0.00 0.00 45 1 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.09 -0.00 0.08 46 1 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.03 0.03 -0.08 47 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.16 0.07 0.02 48 1 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.11 0.08 -0.12 67 68 69 A A A Frequencies -- 961.8624 969.5867 974.7666 Red. masses -- 2.9832 3.6683 5.9055 Frc consts -- 1.6261 2.0318 3.3061 IR Inten -- 2.0429 114.6447 12.9703 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.01 0.06 -0.01 0.12 -0.01 0.00 -0.02 3 9 -0.01 0.00 -0.00 0.12 0.02 0.04 -0.03 -0.00 -0.01 4 8 -0.01 -0.02 0.04 -0.01 -0.01 -0.00 0.00 -0.01 0.00 5 7 -0.00 -0.06 -0.00 -0.01 0.00 0.03 -0.09 -0.00 0.13 6 7 -0.01 0.01 -0.06 0.00 0.00 -0.01 -0.00 0.00 -0.00 7 7 0.01 0.01 -0.01 -0.00 0.03 -0.03 -0.11 0.18 -0.01 8 7 -0.03 0.04 0.00 0.03 -0.03 -0.02 0.30 -0.27 -0.15 9 7 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.10 0.24 0.01 0.01 0.01 0.01 0.01 0.02 -0.00 11 6 0.05 0.09 0.13 0.00 0.01 0.01 0.00 0.02 0.02 12 6 0.04 -0.08 0.00 -0.05 -0.03 0.02 -0.01 -0.03 0.02 13 6 -0.01 -0.06 -0.01 0.09 0.05 -0.06 -0.01 -0.01 0.01 14 6 0.01 -0.15 -0.10 -0.00 -0.01 -0.01 -0.00 -0.02 -0.02 15 6 0.06 -0.02 0.08 0.01 -0.00 0.01 0.01 -0.00 0.01 16 6 0.00 0.02 0.02 -0.05 0.01 -0.11 0.01 -0.00 0.02 17 6 0.01 -0.04 -0.00 -0.02 -0.03 -0.02 0.00 0.00 0.01 18 6 -0.05 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 19 6 0.02 -0.01 0.00 -0.10 0.03 -0.23 0.01 -0.01 0.06 20 6 0.00 0.06 0.01 -0.01 -0.04 0.25 -0.00 0.01 -0.06 21 6 0.02 0.01 -0.04 -0.00 -0.02 0.02 -0.05 -0.11 0.18 22 6 -0.00 -0.01 0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 0.01 -0.01 0.00 -0.11 -0.01 -0.06 0.03 0.00 0.01 24 6 -0.03 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 -0.02 0.00 0.01 -0.00 0.03 -0.02 -0.01 0.21 -0.19 26 6 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 28 6 0.03 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.01 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.03 0.28 0.23 -0.02 0.04 0.01 -0.00 0.07 0.04 33 1 0.06 -0.15 -0.05 -0.03 0.00 -0.21 -0.02 0.03 -0.01 34 1 0.06 -0.22 -0.05 0.14 -0.02 0.11 0.08 -0.17 0.01 35 1 -0.02 0.09 -0.00 0.01 -0.01 -0.01 0.01 0.03 0.02 36 1 0.03 -0.02 -0.21 0.01 -0.02 -0.03 0.01 -0.02 -0.06 37 1 0.07 -0.22 -0.39 0.01 -0.00 -0.01 0.02 -0.02 -0.06 38 1 0.16 -0.02 -0.29 0.03 -0.00 -0.01 -0.02 -0.01 0.00 39 1 -0.05 0.31 0.09 -0.42 0.12 -0.31 0.09 -0.01 0.08 40 1 0.04 0.05 0.04 -0.35 0.04 -0.45 0.07 -0.01 0.10 41 1 0.11 -0.31 -0.08 0.04 -0.15 0.23 -0.01 0.02 -0.06 42 1 0.01 0.02 -0.04 -0.03 0.03 0.03 -0.38 0.31 0.22 43 1 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 44 1 -0.00 -0.01 -0.00 -0.06 0.06 0.01 -0.27 0.39 -0.01 45 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 47 1 0.04 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 48 1 0.02 0.02 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.01 70 71 72 A A A Frequencies -- 977.7738 985.8677 1000.4916 Red. masses -- 1.3320 1.4782 1.3509 Frc consts -- 0.7503 0.8465 0.7967 IR Inten -- 0.0665 3.1951 0.2372 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 4 8 -0.00 0.00 0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 6 7 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.00 0.00 -0.00 7 7 -0.00 0.00 0.00 -0.01 -0.00 0.02 0.00 -0.00 -0.00 8 7 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 9 7 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 6 0.00 -0.00 -0.00 -0.03 0.01 -0.00 0.00 -0.00 0.00 11 6 -0.00 -0.00 -0.00 -0.01 -0.08 -0.04 -0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.03 0.02 -0.01 -0.00 -0.00 -0.00 13 6 0.00 0.00 -0.00 -0.02 0.01 0.00 0.00 0.00 0.00 14 6 -0.00 0.00 0.00 0.02 0.05 0.05 -0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.02 0.01 -0.03 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 17 6 -0.00 0.00 0.00 0.03 -0.12 -0.03 0.00 -0.00 -0.00 18 6 -0.00 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 -0.00 19 6 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 20 6 0.00 -0.00 0.00 -0.01 0.08 0.02 -0.00 0.00 -0.00 21 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 22 6 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 23 6 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 24 6 0.00 -0.02 -0.01 0.01 0.00 -0.01 -0.00 0.02 0.01 25 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 26 6 -0.02 0.10 0.03 -0.00 0.00 -0.00 -0.01 0.04 0.02 27 6 -0.00 0.03 0.01 0.00 -0.00 0.00 0.02 -0.11 -0.04 28 6 0.02 -0.11 -0.04 -0.01 0.00 -0.01 0.01 -0.04 -0.02 29 6 0.00 -0.03 -0.01 -0.00 -0.00 0.01 -0.02 0.10 0.04 30 6 -0.00 0.02 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 31 6 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.01 -0.22 -0.11 -0.00 0.00 0.00 33 1 -0.00 0.00 0.00 0.02 -0.00 0.11 -0.00 0.00 -0.00 34 1 -0.00 0.00 -0.00 -0.08 -0.00 -0.07 0.00 0.00 0.00 35 1 -0.00 0.00 0.00 -0.03 -0.06 -0.05 0.00 -0.00 -0.00 36 1 0.00 0.00 -0.00 -0.04 0.09 0.18 0.00 -0.01 -0.00 37 1 0.00 -0.00 -0.00 -0.07 0.03 0.09 0.00 0.00 0.01 38 1 -0.00 -0.00 0.00 -0.04 -0.00 -0.02 -0.00 0.00 0.00 39 1 0.00 -0.00 -0.00 -0.17 0.71 0.15 -0.00 0.01 0.00 40 1 -0.00 -0.00 -0.00 0.00 0.07 0.02 -0.00 0.00 0.00 41 1 -0.00 0.00 0.00 0.13 -0.46 -0.11 0.00 -0.01 -0.00 42 1 -0.00 0.00 0.00 -0.02 0.01 0.01 0.00 -0.00 -0.00 43 1 0.00 -0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.02 -0.00 44 1 -0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 45 1 0.09 -0.58 -0.21 -0.01 0.00 -0.00 0.03 -0.19 -0.06 46 1 0.03 -0.21 -0.07 -0.00 -0.01 0.01 -0.10 0.67 0.21 47 1 -0.11 0.65 0.22 -0.02 -0.00 -0.00 -0.03 0.20 0.06 48 1 -0.04 0.20 0.07 -0.01 -0.00 0.01 0.10 -0.58 -0.19 73 74 75 A A A Frequencies -- 1007.5984 1023.5373 1030.7102 Red. masses -- 2.4859 2.5824 3.3981 Frc consts -- 1.4870 1.5939 2.1269 IR Inten -- 35.1013 60.0901 9.7467 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 9 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.01 0.00 -0.03 0.04 0.03 -0.08 0.01 -0.01 0.00 5 7 0.01 0.04 0.03 0.03 -0.02 -0.02 0.03 -0.01 -0.04 6 7 -0.00 0.00 -0.02 0.02 0.02 -0.09 0.01 -0.01 0.06 7 7 0.05 -0.00 -0.07 -0.09 -0.01 0.14 -0.13 -0.02 0.21 8 7 -0.02 0.00 0.02 0.02 0.00 -0.03 0.03 0.00 -0.05 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 10 6 0.15 -0.13 0.05 -0.03 0.01 0.15 -0.01 -0.11 -0.06 11 6 0.00 0.09 0.02 -0.05 -0.01 0.10 0.04 0.07 -0.04 12 6 -0.13 -0.04 0.00 -0.00 -0.02 -0.05 -0.01 0.05 0.03 13 6 0.05 0.08 0.04 0.02 -0.01 0.01 -0.05 0.02 -0.00 14 6 -0.07 -0.02 -0.06 -0.03 0.05 -0.11 -0.02 -0.04 0.02 15 6 0.03 -0.00 0.05 0.07 0.00 0.11 0.00 -0.01 -0.02 16 6 0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.01 0.01 17 6 0.01 -0.08 -0.01 -0.00 0.01 -0.01 0.01 -0.02 -0.01 18 6 -0.03 -0.00 -0.00 0.01 0.00 -0.00 -0.04 -0.01 -0.00 19 6 -0.04 -0.03 0.07 0.00 0.00 -0.01 0.02 0.01 -0.02 20 6 -0.04 0.05 -0.08 -0.02 -0.01 -0.01 0.01 0.00 0.03 21 6 -0.01 0.01 0.01 0.06 -0.02 -0.06 0.10 -0.04 -0.09 22 6 -0.00 -0.00 0.01 -0.02 -0.01 0.03 0.01 0.01 -0.03 23 6 0.02 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 -0.02 -0.01 0.01 0.01 0.00 -0.00 -0.04 -0.01 0.02 25 6 0.01 -0.02 0.02 -0.02 0.04 -0.02 -0.03 0.06 -0.02 26 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.04 0.03 -0.10 27 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.07 -0.02 0.10 28 6 0.02 0.00 0.01 -0.01 0.00 -0.01 0.09 -0.02 0.11 29 6 0.00 0.00 -0.02 -0.00 -0.01 0.01 -0.04 0.04 -0.13 30 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.00 0.01 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 -0.03 0.26 0.09 -0.03 -0.38 -0.09 0.07 0.29 0.12 33 1 -0.11 0.09 -0.33 0.01 -0.09 -0.02 -0.01 0.06 0.04 34 1 0.23 0.08 0.21 -0.06 0.05 -0.04 -0.07 0.26 0.09 35 1 0.11 0.03 0.11 0.11 -0.39 -0.21 -0.01 0.21 0.15 36 1 0.09 -0.26 -0.32 0.02 -0.35 -0.04 0.03 0.05 -0.14 37 1 0.12 0.13 0.12 -0.05 0.23 0.48 0.08 -0.07 -0.20 38 1 -0.10 0.00 0.16 -0.03 0.03 -0.02 -0.05 -0.01 0.13 39 1 -0.09 0.43 0.10 0.01 -0.05 -0.03 -0.02 0.12 0.03 40 1 -0.04 0.01 0.09 0.01 -0.00 -0.00 0.01 0.02 -0.03 41 1 -0.00 -0.18 -0.13 -0.06 0.00 0.01 0.03 -0.04 0.02 42 1 0.02 -0.02 0.01 0.08 -0.04 -0.06 0.17 -0.14 -0.11 43 1 0.02 0.00 -0.01 -0.11 -0.05 0.10 0.13 0.06 -0.13 44 1 -0.05 0.01 0.06 0.12 -0.05 -0.12 0.17 -0.07 -0.16 45 1 0.01 0.01 0.00 -0.01 -0.00 -0.00 -0.21 0.01 -0.11 46 1 0.01 -0.02 -0.02 0.01 -0.01 -0.02 -0.04 -0.07 0.25 47 1 0.02 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.09 0.25 48 1 -0.00 0.02 -0.01 0.00 0.00 0.02 -0.21 0.01 -0.16 76 77 78 A A A Frequencies -- 1032.7633 1056.2922 1064.9914 Red. masses -- 2.8658 4.0510 2.3560 Frc consts -- 1.8009 2.6631 1.5744 IR Inten -- 20.0099 73.5933 12.3193 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 2 9 -0.00 0.00 -0.00 0.01 -0.01 0.03 -0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.02 0.00 0.01 0.00 0.00 -0.00 4 8 -0.00 -0.01 0.01 -0.04 -0.02 0.02 0.02 0.02 -0.05 5 7 0.02 -0.00 -0.02 0.02 -0.01 0.03 0.00 -0.00 -0.01 6 7 -0.02 -0.01 0.01 -0.02 -0.02 0.06 0.05 -0.03 0.17 7 7 -0.08 -0.02 0.13 -0.06 -0.00 0.08 0.00 0.00 -0.01 8 7 0.02 0.00 -0.03 0.00 0.02 -0.03 -0.00 -0.00 0.01 9 7 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 10 6 0.01 -0.07 -0.05 0.09 0.20 0.07 -0.03 0.03 0.12 11 6 0.03 0.06 -0.02 0.00 -0.10 -0.02 0.05 -0.03 0.01 12 6 -0.02 0.03 0.03 -0.14 -0.07 -0.01 0.01 -0.02 -0.05 13 6 -0.02 0.02 -0.00 0.19 0.01 0.01 0.01 -0.01 0.02 14 6 -0.00 -0.04 0.01 0.05 0.00 0.06 -0.04 0.02 -0.01 15 6 -0.01 -0.01 -0.02 -0.10 0.03 -0.14 -0.01 0.03 -0.10 16 6 0.00 -0.01 0.01 -0.00 0.02 -0.08 0.00 0.00 0.01 17 6 0.00 -0.02 -0.00 -0.02 0.01 0.05 0.01 0.01 -0.02 18 6 -0.01 -0.00 0.00 0.04 0.00 0.01 -0.10 -0.02 0.01 19 6 0.01 0.00 -0.01 -0.12 -0.05 0.11 0.01 0.01 -0.02 20 6 0.01 0.00 0.01 -0.04 0.02 -0.13 -0.01 -0.00 0.00 21 6 0.07 -0.03 -0.06 0.09 -0.03 -0.09 -0.02 0.01 0.02 22 6 0.01 -0.00 0.01 0.02 0.01 -0.01 -0.02 0.01 -0.07 23 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 24 6 0.00 0.00 -0.00 0.03 0.01 -0.02 -0.11 -0.03 0.05 25 6 -0.02 0.04 -0.01 -0.03 0.04 0.00 0.01 -0.01 -0.00 26 6 0.06 -0.04 0.15 -0.00 0.01 -0.02 0.01 -0.01 0.04 27 6 -0.09 0.03 -0.13 0.01 -0.01 0.02 -0.03 0.01 -0.03 28 6 -0.09 0.03 -0.13 -0.02 -0.00 0.00 0.05 0.00 0.01 29 6 0.06 -0.04 0.14 -0.01 -0.00 0.01 0.03 0.02 -0.05 30 6 0.02 0.01 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 0.02 0.24 0.08 -0.00 -0.11 -0.04 0.29 -0.14 0.16 33 1 -0.02 0.05 -0.02 -0.11 0.05 -0.43 0.02 -0.09 0.03 34 1 -0.01 0.17 0.09 0.28 -0.14 0.13 -0.05 -0.04 -0.08 35 1 -0.02 0.15 0.09 -0.07 0.04 -0.02 0.09 -0.00 0.09 36 1 0.01 0.08 -0.07 -0.06 0.20 0.22 0.05 -0.17 -0.15 37 1 0.05 -0.08 -0.19 -0.06 -0.10 -0.11 0.06 0.12 0.16 38 1 -0.03 -0.01 0.08 0.13 -0.01 -0.25 0.01 0.02 -0.06 39 1 -0.02 0.08 0.02 -0.06 -0.12 -0.04 0.01 -0.03 -0.03 40 1 0.00 0.01 -0.01 -0.06 -0.06 0.17 -0.00 0.00 -0.03 41 1 0.02 -0.02 0.00 0.09 0.09 -0.18 -0.10 -0.02 0.03 42 1 0.12 -0.10 -0.07 0.18 -0.13 -0.10 -0.05 0.05 0.02 43 1 0.03 0.01 -0.01 -0.00 -0.01 0.00 0.48 0.20 -0.48 44 1 0.11 -0.04 -0.10 0.07 -0.03 -0.08 0.00 -0.01 0.00 45 1 0.35 -0.01 0.18 -0.05 -0.00 -0.02 0.21 0.02 0.06 46 1 0.06 0.12 -0.37 -0.02 -0.02 0.07 0.03 0.05 -0.13 47 1 0.05 0.13 -0.34 -0.04 -0.02 0.03 0.09 0.03 -0.04 48 1 0.31 0.01 0.18 -0.04 -0.01 0.00 0.12 0.04 -0.04 79 80 81 A A A Frequencies -- 1097.3025 1107.8529 1121.0260 Red. masses -- 2.9715 2.4059 1.9438 Frc consts -- 2.1080 1.7398 1.4392 IR Inten -- 7.6492 128.9263 4.5616 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 2 9 -0.01 0.01 -0.05 0.02 -0.01 0.06 0.01 -0.01 0.03 3 9 -0.03 -0.00 -0.01 0.04 0.01 0.01 0.03 0.00 0.01 4 8 0.03 0.02 -0.06 0.03 0.02 -0.04 0.02 0.01 -0.02 5 7 0.02 0.00 -0.01 0.01 -0.00 -0.03 0.01 -0.00 -0.03 6 7 -0.10 -0.03 0.03 -0.01 -0.01 0.04 -0.08 -0.01 -0.01 7 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 8 7 -0.00 -0.00 0.01 -0.00 -0.01 0.01 0.00 -0.01 0.01 9 7 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.04 -0.02 0.17 -0.06 -0.11 0.05 -0.07 0.01 0.07 11 6 0.03 0.09 0.05 -0.06 0.13 0.12 0.14 -0.03 -0.09 12 6 -0.02 -0.04 -0.06 0.05 0.01 -0.01 0.03 -0.00 -0.02 13 6 -0.03 -0.02 0.07 0.02 0.02 -0.03 -0.00 -0.00 -0.01 14 6 0.04 -0.05 -0.03 0.09 -0.04 -0.07 -0.10 0.01 0.04 15 6 -0.12 -0.01 -0.15 -0.04 -0.03 -0.09 -0.02 0.01 0.01 16 6 0.01 -0.02 0.10 -0.02 0.02 -0.11 -0.02 0.01 -0.06 17 6 0.05 0.02 -0.07 -0.03 -0.02 0.03 -0.01 -0.00 0.01 18 6 0.06 0.01 0.00 0.01 0.00 0.01 0.01 0.01 -0.03 19 6 0.06 0.03 -0.07 -0.05 -0.02 0.04 -0.02 -0.01 0.01 20 6 -0.05 -0.02 0.04 0.02 0.01 -0.04 0.01 0.01 -0.01 21 6 -0.02 0.01 0.01 -0.04 0.02 0.04 -0.03 0.01 0.02 22 6 0.05 0.00 0.02 0.00 0.00 -0.01 0.04 0.00 0.03 23 6 0.04 0.00 0.03 -0.07 -0.01 -0.03 -0.05 -0.01 -0.02 24 6 0.08 0.03 -0.05 0.01 0.00 -0.01 0.03 0.02 -0.04 25 6 0.01 -0.01 -0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01 26 6 -0.00 0.01 -0.02 0.00 0.00 -0.00 -0.01 -0.01 0.01 27 6 0.02 -0.00 0.02 0.00 -0.00 0.00 0.03 0.00 0.01 28 6 -0.03 -0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.00 29 6 -0.02 -0.02 0.04 0.00 -0.00 0.00 -0.02 -0.02 0.03 30 6 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 31 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 0.19 0.10 0.19 0.01 0.07 0.14 0.31 0.02 0.09 33 1 -0.02 -0.08 -0.04 0.07 -0.16 0.11 0.05 -0.14 0.04 34 1 0.00 0.03 -0.02 -0.14 0.15 -0.04 -0.09 0.07 -0.04 35 1 -0.05 0.02 -0.07 -0.10 -0.16 -0.29 0.12 0.21 0.33 36 1 -0.03 0.12 0.06 -0.08 0.16 0.22 0.10 -0.17 -0.32 37 1 -0.02 -0.12 -0.15 -0.13 -0.16 -0.14 0.18 0.13 0.06 38 1 -0.03 0.02 0.01 -0.10 0.02 0.15 0.06 0.01 -0.09 39 1 0.11 0.05 -0.01 -0.07 0.01 0.01 -0.02 -0.02 -0.01 40 1 -0.19 0.03 -0.30 0.33 -0.01 0.37 0.24 0.00 0.23 41 1 -0.54 -0.17 0.20 0.40 0.13 -0.16 0.21 0.07 -0.08 42 1 -0.05 0.05 0.02 -0.09 0.08 0.04 -0.06 0.06 0.03 43 1 -0.22 -0.09 0.24 0.03 0.04 -0.03 -0.25 -0.13 0.27 44 1 0.02 -0.01 -0.01 0.02 -0.02 -0.01 0.03 -0.02 -0.02 45 1 -0.14 -0.01 -0.03 0.00 0.00 -0.01 -0.17 -0.03 -0.00 46 1 -0.03 -0.04 0.10 -0.02 -0.01 0.03 0.06 0.02 -0.03 47 1 -0.05 -0.01 0.00 -0.02 -0.01 0.01 0.06 0.04 -0.09 48 1 -0.09 -0.03 0.04 0.01 -0.00 0.00 -0.16 -0.03 0.03 82 83 84 A A A Frequencies -- 1139.4871 1148.4814 1159.4218 Red. masses -- 1.4306 1.5434 2.2771 Frc consts -- 1.0944 1.1995 1.8035 IR Inten -- 5.7944 39.6508 11.2097 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.01 -0.02 0.00 -0.03 0.00 0.00 0.01 3 9 0.01 0.00 0.00 -0.04 -0.01 -0.01 0.01 0.00 0.00 4 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.03 5 7 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.03 -0.02 0.09 6 7 -0.03 -0.00 -0.02 -0.03 -0.01 0.01 -0.05 -0.02 0.04 7 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 -0.01 -0.03 8 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.03 -0.04 9 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.01 0.00 0.02 -0.03 -0.01 -0.02 0.06 0.01 -0.10 11 6 0.03 -0.01 -0.03 0.03 0.01 0.04 0.07 -0.02 0.12 12 6 0.00 -0.00 -0.01 0.02 0.01 0.01 -0.02 0.03 0.02 13 6 -0.01 -0.00 0.00 0.04 0.02 -0.03 -0.12 -0.01 -0.03 14 6 -0.02 -0.00 0.01 -0.01 0.01 -0.02 -0.02 0.04 -0.07 15 6 -0.01 -0.00 0.02 -0.02 -0.00 -0.03 -0.05 0.01 -0.09 16 6 -0.01 0.00 -0.01 0.07 -0.00 0.07 -0.03 -0.01 0.00 17 6 0.01 0.00 -0.00 -0.08 -0.02 -0.00 -0.01 -0.00 -0.01 18 6 0.01 0.00 0.02 0.00 0.00 -0.00 0.01 -0.00 0.00 19 6 0.00 0.00 -0.01 -0.01 -0.02 0.06 0.04 0.01 -0.03 20 6 -0.00 -0.00 -0.00 0.06 0.01 0.01 0.03 -0.00 0.04 21 6 -0.01 0.00 0.01 -0.01 0.01 0.00 0.07 -0.02 -0.07 22 6 -0.01 -0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 23 6 -0.01 -0.00 -0.00 0.08 0.01 0.03 -0.03 -0.00 -0.02 24 6 0.05 -0.00 0.04 0.02 0.00 -0.01 0.03 0.01 -0.02 25 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.04 0.01 0.04 26 6 0.04 0.03 -0.06 0.01 0.00 -0.01 0.01 0.00 -0.00 27 6 -0.07 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 28 6 -0.08 -0.01 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 29 6 0.05 0.02 -0.05 0.00 0.00 0.00 0.00 -0.00 0.01 30 6 0.03 -0.01 0.05 -0.00 -0.00 0.00 -0.01 -0.00 0.00 31 6 -0.01 0.00 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 0.04 0.02 -0.01 0.14 -0.04 0.10 0.23 -0.06 0.23 33 1 0.01 -0.03 -0.00 0.03 -0.07 0.03 -0.10 0.38 0.05 34 1 -0.01 0.02 -0.00 -0.04 0.07 0.01 0.13 -0.34 -0.07 35 1 0.02 0.06 0.08 0.04 -0.05 -0.01 0.12 -0.21 -0.09 36 1 0.02 -0.02 -0.07 0.01 -0.08 -0.04 0.02 -0.22 -0.05 37 1 0.04 0.02 -0.01 0.01 0.05 0.08 0.00 0.16 0.26 38 1 0.02 0.00 -0.03 0.01 0.00 0.03 -0.07 -0.01 0.10 39 1 0.03 0.00 0.02 -0.43 -0.05 -0.32 0.05 0.01 0.05 40 1 0.08 0.00 0.06 -0.46 -0.03 -0.32 0.26 0.02 0.17 41 1 -0.01 -0.00 0.00 0.49 0.15 -0.13 0.17 0.04 -0.00 42 1 -0.01 0.01 0.01 -0.05 0.06 0.01 0.13 -0.10 -0.09 43 1 0.01 0.01 -0.01 -0.03 -0.01 0.04 -0.03 -0.02 0.04 44 1 0.01 -0.01 -0.01 -0.01 -0.00 0.01 -0.19 0.12 0.15 45 1 0.38 0.07 -0.04 0.02 0.00 -0.01 -0.02 -0.00 -0.01 46 1 -0.35 -0.19 0.40 -0.04 -0.03 0.06 -0.04 -0.03 0.07 47 1 -0.31 -0.15 0.30 -0.03 -0.01 0.02 -0.02 -0.00 0.00 48 1 0.50 0.08 -0.01 0.04 0.01 0.00 0.01 -0.00 0.01 85 86 87 A A A Frequencies -- 1166.5399 1187.7639 1200.0143 Red. masses -- 1.8039 2.3519 1.4383 Frc consts -- 1.4463 1.9549 1.2203 IR Inten -- 56.4409 14.5305 11.7540 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 -0.00 0.01 0.01 -0.03 -0.00 0.00 -0.00 5 7 0.04 -0.05 -0.01 0.01 0.01 0.02 0.00 0.00 -0.00 6 7 0.01 0.00 -0.01 0.03 0.01 -0.02 0.01 0.00 -0.00 7 7 0.00 -0.03 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 7 0.07 -0.02 -0.07 0.01 0.00 -0.01 0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.05 0.01 -0.02 10 6 -0.01 -0.01 0.01 0.11 0.02 0.17 0.01 0.00 0.01 11 6 -0.01 -0.00 -0.02 -0.05 0.01 -0.08 -0.00 -0.00 -0.01 12 6 -0.01 0.03 -0.02 -0.04 -0.03 -0.06 -0.00 -0.00 -0.00 13 6 0.03 0.01 0.01 -0.15 -0.04 0.01 -0.01 -0.00 0.00 14 6 0.00 -0.00 0.01 0.02 -0.03 0.05 -0.00 -0.00 0.00 15 6 0.01 -0.00 0.01 0.01 0.00 0.03 0.00 0.00 0.01 16 6 0.00 0.00 -0.01 -0.02 -0.02 0.07 -0.00 -0.00 0.00 17 6 0.01 0.00 0.00 -0.05 0.01 -0.07 -0.00 0.00 -0.00 18 6 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.03 -0.01 0.01 19 6 -0.01 -0.00 0.00 0.06 0.02 -0.02 0.00 0.00 -0.00 20 6 -0.01 -0.00 -0.01 0.06 0.00 0.05 0.00 0.00 0.00 21 6 0.03 0.06 -0.10 0.02 -0.00 -0.02 -0.00 0.00 0.00 22 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.02 -0.01 0.02 23 6 -0.00 -0.00 -0.00 -0.03 -0.01 -0.00 -0.00 -0.00 -0.00 24 6 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.03 0.01 -0.02 25 6 -0.08 -0.05 0.16 -0.01 -0.00 0.02 0.00 -0.00 0.00 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 0.01 -0.04 27 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.03 -0.01 0.04 28 6 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.01 -0.04 29 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.02 -0.01 0.03 30 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.13 -0.04 0.06 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.01 32 1 -0.03 0.01 -0.03 -0.20 0.02 -0.19 -0.02 0.00 -0.02 33 1 0.00 -0.04 -0.01 -0.09 0.17 -0.02 -0.00 -0.00 -0.00 34 1 -0.07 0.15 0.01 0.09 -0.13 -0.04 0.00 0.01 0.00 35 1 -0.01 0.03 0.02 -0.09 0.15 0.06 -0.00 0.01 0.01 36 1 -0.00 0.03 0.00 -0.01 0.16 0.04 0.00 0.01 -0.00 37 1 0.00 -0.02 -0.03 0.00 -0.10 -0.15 0.00 -0.00 -0.01 38 1 0.02 0.00 -0.01 0.03 0.01 -0.03 0.00 0.00 -0.01 39 1 0.03 0.00 0.02 -0.32 -0.03 -0.32 -0.01 -0.00 -0.01 40 1 -0.03 -0.00 -0.01 0.28 0.03 0.16 0.01 0.00 0.01 41 1 -0.08 -0.02 0.01 0.53 0.15 -0.10 0.01 0.00 -0.00 42 1 -0.37 0.60 -0.08 0.02 0.00 -0.02 -0.01 0.01 0.00 43 1 0.00 0.00 -0.00 0.04 0.02 -0.05 0.16 0.06 -0.13 44 1 -0.43 0.17 0.42 -0.05 0.02 0.05 0.00 -0.00 -0.00 45 1 0.01 0.00 0.00 0.02 0.00 0.00 -0.38 -0.03 -0.07 46 1 0.00 0.00 -0.01 0.04 0.02 -0.06 -0.12 -0.11 0.27 47 1 0.00 -0.00 0.00 -0.01 -0.01 0.02 0.32 0.22 -0.50 48 1 0.00 0.00 -0.00 -0.04 -0.00 -0.01 0.50 0.06 0.08 88 89 90 A A A Frequencies -- 1219.4318 1225.6909 1232.8709 Red. masses -- 2.0944 1.8086 2.0121 Frc consts -- 1.8350 1.6009 1.8019 IR Inten -- 24.4192 30.1200 2.0039 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.01 2 9 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.01 -0.00 0.01 -0.03 -0.01 0.03 0.00 0.00 -0.00 5 7 0.02 -0.00 -0.03 0.06 -0.03 -0.06 -0.01 0.02 -0.00 6 7 -0.04 -0.00 -0.02 0.00 -0.00 0.01 -0.02 0.00 -0.03 7 7 -0.01 0.01 0.01 -0.04 0.05 0.00 0.01 -0.02 0.01 8 7 -0.00 -0.02 0.02 -0.02 -0.05 0.07 0.01 0.01 -0.02 9 7 0.05 0.01 -0.02 -0.03 -0.01 0.01 -0.06 -0.02 0.03 10 6 0.03 0.02 -0.02 0.10 0.05 -0.06 -0.02 -0.01 0.01 11 6 0.03 -0.02 0.01 0.01 -0.05 0.04 0.01 0.01 -0.01 12 6 -0.01 -0.01 0.01 -0.04 -0.02 0.02 0.01 -0.01 -0.00 13 6 -0.02 -0.00 -0.01 -0.06 -0.01 -0.02 0.01 0.00 0.00 14 6 -0.01 0.01 -0.01 0.00 0.03 -0.03 -0.01 -0.01 0.01 15 6 -0.02 -0.00 0.01 -0.01 0.01 -0.03 -0.00 -0.01 0.02 16 6 -0.01 -0.00 0.01 -0.03 -0.01 0.03 0.01 0.00 -0.01 17 6 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 18 6 0.00 -0.01 0.06 0.01 0.00 0.00 -0.02 -0.02 0.05 19 6 0.01 0.00 -0.00 0.02 0.01 -0.01 -0.00 -0.00 0.00 20 6 0.00 -0.00 0.01 0.01 -0.00 0.02 -0.00 0.00 -0.00 21 6 -0.01 0.01 0.01 -0.02 0.02 0.01 -0.01 -0.00 0.01 22 6 -0.09 -0.03 0.06 0.01 0.00 -0.01 -0.07 -0.03 0.05 23 6 -0.00 0.00 -0.01 -0.01 0.00 -0.02 0.00 -0.00 0.00 24 6 0.13 0.03 -0.03 -0.01 -0.00 -0.00 0.12 0.04 -0.05 25 6 0.01 -0.01 -0.00 0.03 -0.02 -0.01 -0.01 0.01 0.00 26 6 0.05 0.03 -0.05 -0.02 -0.01 0.03 -0.04 -0.02 0.05 27 6 0.08 0.03 -0.03 -0.03 -0.01 0.00 -0.04 0.00 -0.03 28 6 -0.08 -0.02 0.01 0.02 0.01 -0.01 0.00 0.01 -0.03 29 6 -0.08 -0.03 0.04 0.02 0.01 -0.01 0.01 -0.01 0.03 30 6 -0.12 -0.04 0.06 0.07 0.02 -0.04 0.18 0.05 -0.07 31 6 0.02 0.01 -0.01 -0.01 -0.00 0.01 -0.02 -0.01 0.01 32 1 -0.03 0.06 0.00 -0.09 0.14 0.07 -0.00 -0.01 -0.04 33 1 0.01 -0.08 -0.05 0.01 -0.13 -0.12 0.01 -0.01 0.01 34 1 0.00 0.13 0.07 0.03 0.31 0.19 -0.02 -0.03 -0.02 35 1 0.03 -0.03 0.01 0.05 -0.11 -0.07 0.00 0.03 0.03 36 1 0.00 -0.05 -0.02 -0.01 -0.08 0.04 0.01 0.00 -0.03 37 1 0.02 0.04 0.05 -0.03 0.06 0.11 0.02 0.00 -0.01 38 1 0.04 -0.00 -0.06 0.09 -0.00 -0.15 -0.01 0.00 0.01 39 1 0.01 0.00 0.01 0.01 0.01 0.00 0.00 -0.00 0.00 40 1 0.04 0.00 0.03 0.14 0.01 0.09 -0.02 -0.00 -0.02 41 1 0.01 0.00 0.01 0.05 0.01 0.01 -0.01 -0.00 -0.00 42 1 -0.11 0.13 0.02 -0.35 0.45 0.04 0.10 -0.14 0.00 43 1 0.46 0.18 -0.37 -0.03 -0.02 0.02 0.44 0.16 -0.35 44 1 0.09 -0.07 -0.06 0.35 -0.24 -0.24 -0.12 0.08 0.09 45 1 0.25 0.05 -0.04 -0.18 -0.03 0.02 -0.53 -0.08 0.01 46 1 0.26 0.13 -0.27 -0.12 -0.06 0.12 -0.25 -0.13 0.28 47 1 -0.21 -0.10 0.18 0.05 0.02 -0.04 -0.04 -0.02 0.03 48 1 -0.32 -0.06 0.03 0.03 0.01 -0.01 -0.24 -0.04 0.00 91 92 93 A A A Frequencies -- 1240.1368 1252.3107 1278.4537 Red. masses -- 2.4985 3.2615 2.0254 Frc consts -- 2.2639 3.0137 1.9505 IR Inten -- 11.2079 78.6408 41.7305 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.01 -0.01 0.01 -0.08 0.02 -0.00 0.03 3 9 -0.00 -0.00 -0.00 0.07 0.01 0.02 -0.07 -0.02 -0.01 4 8 0.02 0.00 -0.02 0.00 -0.00 0.01 0.00 0.00 -0.00 5 7 0.01 -0.14 0.15 -0.01 -0.02 0.02 -0.00 -0.01 0.01 6 7 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 7 7 -0.02 0.11 -0.08 0.00 0.01 -0.01 0.00 0.00 -0.00 8 7 -0.05 -0.01 0.07 -0.01 0.00 0.01 -0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.06 -0.05 0.04 -0.07 -0.01 -0.10 -0.01 -0.01 -0.01 11 6 -0.01 0.04 -0.03 -0.00 0.01 0.01 0.00 0.00 -0.00 12 6 -0.03 0.12 -0.04 0.01 0.02 0.01 0.00 0.01 0.00 13 6 0.03 0.01 0.00 0.15 -0.00 0.16 0.01 -0.00 0.03 14 6 -0.01 -0.02 0.02 -0.00 0.00 -0.01 0.00 0.00 0.00 15 6 0.01 -0.01 0.02 0.00 -0.01 0.01 0.00 -0.00 0.00 16 6 0.02 0.01 -0.03 -0.01 -0.05 0.23 -0.12 -0.01 -0.07 17 6 -0.01 -0.00 0.01 0.12 0.05 -0.08 -0.02 -0.02 0.07 18 6 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 6 -0.01 -0.01 0.01 -0.03 -0.01 -0.00 0.01 0.00 -0.01 20 6 -0.00 0.00 -0.01 -0.06 -0.00 -0.05 0.05 0.01 0.01 21 6 0.10 -0.03 -0.10 0.01 -0.01 -0.01 0.00 -0.00 -0.00 22 6 -0.02 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 23 6 0.01 -0.00 0.02 -0.17 -0.02 -0.09 0.21 0.06 -0.06 24 6 0.03 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 25 6 0.02 -0.01 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 27 6 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 28 6 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 29 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 30 6 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 0.08 -0.16 -0.08 0.04 -0.06 0.01 0.01 0.01 0.01 33 1 -0.08 0.26 0.12 0.01 -0.02 0.04 0.01 -0.02 -0.01 34 1 0.00 -0.31 -0.20 -0.02 0.01 -0.00 -0.02 -0.03 -0.02 35 1 -0.03 0.09 0.06 0.01 -0.02 -0.01 -0.00 -0.00 -0.00 36 1 0.01 0.06 -0.04 0.00 -0.02 -0.01 0.00 -0.00 -0.00 37 1 0.03 -0.04 -0.08 0.00 0.01 0.02 -0.01 -0.00 0.00 38 1 -0.08 0.00 0.14 0.01 0.00 0.05 0.01 0.01 0.02 39 1 0.04 0.00 0.05 -0.46 0.02 -0.62 -0.55 -0.06 -0.40 40 1 -0.11 -0.01 -0.08 0.31 0.00 0.31 0.34 0.02 0.27 41 1 -0.01 -0.00 -0.01 -0.10 -0.01 -0.05 -0.44 -0.14 0.18 42 1 -0.22 0.38 -0.08 -0.00 0.01 -0.01 0.01 -0.01 -0.01 43 1 0.08 0.03 -0.06 0.01 0.00 -0.01 0.00 0.00 0.00 44 1 0.41 -0.26 -0.29 0.02 -0.01 -0.02 -0.01 0.00 0.00 45 1 -0.05 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 46 1 -0.02 -0.01 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.01 47 1 -0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.05 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 94 95 96 A A A Frequencies -- 1298.0145 1311.4115 1322.8997 Red. masses -- 4.8006 3.0950 2.5324 Frc consts -- 4.7654 3.1361 2.6111 IR Inten -- 12.6916 48.5749 5.8127 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.01 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 5 7 -0.00 -0.01 0.01 -0.04 0.15 -0.07 -0.01 -0.04 0.05 6 7 -0.14 -0.01 -0.07 -0.01 -0.00 -0.00 0.01 0.00 0.00 7 7 0.00 -0.00 -0.00 -0.07 0.14 -0.03 -0.01 0.04 -0.03 8 7 -0.00 0.01 0.00 0.11 -0.01 -0.13 0.01 0.04 -0.05 9 7 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.02 -0.01 -0.00 -0.02 -0.01 -0.01 -0.04 -0.02 0.01 11 6 0.05 0.01 0.01 -0.01 0.03 0.01 0.01 -0.11 -0.03 12 6 0.00 0.01 -0.00 0.03 -0.07 0.04 0.00 0.02 -0.02 13 6 0.00 0.00 0.00 0.01 -0.00 0.01 -0.02 -0.04 0.18 14 6 -0.02 -0.00 -0.01 -0.00 -0.01 0.00 0.03 0.05 -0.03 15 6 -0.03 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.01 16 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.08 0.04 -0.08 17 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.07 0.00 -0.09 18 6 0.25 0.01 0.20 0.00 0.00 0.00 -0.01 -0.00 -0.01 19 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.07 0.00 -0.08 20 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.09 0.03 -0.05 21 6 0.00 -0.00 -0.00 -0.02 -0.00 0.03 0.01 -0.03 0.01 22 6 0.00 0.03 -0.14 0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.13 24 6 0.01 -0.10 0.30 0.00 -0.00 0.01 0.01 -0.00 0.01 25 6 0.00 0.01 -0.01 -0.04 -0.17 0.22 -0.01 -0.02 0.03 26 6 -0.14 -0.00 -0.06 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 27 6 -0.02 0.02 -0.08 0.00 0.00 -0.00 0.01 0.00 -0.01 28 6 0.07 0.04 -0.09 0.00 0.00 -0.00 0.00 0.00 -0.01 29 6 -0.09 0.01 -0.09 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 30 6 0.08 -0.03 0.12 0.00 -0.00 0.01 0.01 -0.01 0.02 31 6 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 0.01 -0.01 -0.03 0.08 -0.13 -0.02 -0.22 0.74 0.29 33 1 0.02 -0.04 -0.01 -0.03 0.22 0.02 0.02 -0.08 0.04 34 1 -0.03 0.01 -0.01 0.11 -0.35 -0.04 -0.08 0.14 -0.00 35 1 0.04 0.01 0.05 -0.01 0.02 0.01 0.04 -0.12 -0.11 36 1 -0.00 -0.02 -0.02 0.00 0.01 -0.03 -0.02 -0.07 0.14 37 1 0.04 0.02 0.01 0.01 -0.01 -0.02 -0.09 0.05 0.12 38 1 0.00 -0.00 0.00 0.00 -0.00 0.01 0.11 0.01 -0.15 39 1 -0.01 0.00 -0.01 -0.02 -0.00 -0.02 -0.04 0.00 -0.06 40 1 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.03 0.01 0.00 41 1 -0.01 -0.00 0.00 -0.02 -0.01 0.00 -0.07 -0.02 0.00 42 1 0.01 -0.01 -0.00 0.07 -0.11 0.02 0.07 -0.11 0.01 43 1 0.01 0.04 -0.17 -0.00 0.00 -0.00 -0.00 -0.01 0.01 44 1 -0.02 0.02 0.01 0.51 -0.56 -0.14 0.03 -0.05 0.00 45 1 -0.43 -0.04 -0.08 -0.01 -0.00 -0.00 0.03 0.00 0.00 46 1 0.25 0.20 -0.48 0.00 0.00 -0.01 -0.02 -0.01 0.02 47 1 0.05 0.03 -0.06 -0.00 -0.00 -0.00 0.01 0.01 -0.02 48 1 0.27 0.07 -0.06 0.00 0.00 -0.00 -0.04 -0.00 -0.01 97 98 99 A A A Frequencies -- 1325.1995 1331.3496 1344.5238 Red. masses -- 2.8115 3.3060 1.8414 Frc consts -- 2.9090 3.4525 1.9612 IR Inten -- 10.8732 15.0090 9.2758 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 0.11 -0.11 -0.01 0.07 -0.03 6 7 0.05 0.00 0.03 -0.00 -0.00 0.00 0.02 0.00 0.01 7 7 0.00 -0.01 0.01 0.01 -0.08 0.06 -0.01 -0.02 0.03 8 7 -0.00 -0.01 0.01 -0.01 -0.11 0.12 -0.00 -0.07 0.07 9 7 0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 10 6 0.01 0.00 0.00 -0.02 0.01 -0.07 -0.07 -0.02 0.05 11 6 -0.01 0.00 -0.00 -0.01 0.06 0.03 -0.02 -0.07 -0.05 12 6 -0.00 -0.01 0.00 -0.00 -0.06 0.05 0.02 -0.04 -0.00 13 6 0.00 0.00 -0.02 -0.02 -0.04 0.17 0.03 0.01 -0.05 14 6 0.00 -0.00 0.00 -0.02 -0.02 0.02 0.03 0.04 -0.02 15 6 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.00 0.02 16 6 -0.01 -0.00 0.01 0.09 0.04 -0.07 -0.03 -0.01 0.02 17 6 0.01 -0.00 0.01 -0.07 0.00 -0.08 0.04 0.00 0.03 18 6 -0.09 -0.00 -0.08 0.00 0.00 0.00 -0.05 -0.00 -0.03 19 6 0.01 -0.00 0.01 -0.08 -0.00 -0.08 0.03 -0.00 0.04 20 6 -0.01 -0.00 0.01 0.11 0.04 -0.05 -0.05 -0.01 0.01 21 6 -0.00 0.01 -0.00 -0.01 0.08 -0.06 0.00 0.05 -0.06 22 6 0.03 -0.00 0.03 0.00 0.00 -0.00 0.01 -0.00 0.01 23 6 0.00 0.00 -0.02 -0.00 -0.03 0.11 0.00 0.01 -0.04 24 6 0.06 -0.01 0.05 0.00 -0.00 0.00 0.05 -0.01 0.04 25 6 0.00 0.00 -0.01 0.03 0.03 -0.07 0.03 -0.01 -0.03 26 6 -0.12 -0.01 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 27 6 0.07 0.05 -0.12 0.00 0.00 -0.00 0.00 0.00 -0.01 28 6 0.02 0.03 -0.09 -0.00 0.00 -0.00 0.01 0.01 -0.03 29 6 -0.10 -0.01 -0.03 -0.00 -0.00 -0.00 -0.03 -0.01 0.01 30 6 0.12 -0.06 0.24 0.00 -0.00 0.00 -0.01 0.00 -0.02 31 6 -0.01 0.01 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 0.05 -0.03 0.04 0.13 -0.45 -0.16 0.01 0.55 0.35 33 1 -0.01 0.04 0.01 -0.10 0.44 -0.02 -0.10 0.42 0.13 34 1 0.02 -0.02 0.00 0.14 -0.39 -0.03 0.08 -0.26 -0.06 35 1 -0.01 -0.00 -0.01 -0.01 0.04 0.05 -0.00 -0.07 -0.10 36 1 0.00 0.01 0.00 0.02 0.01 -0.09 -0.01 -0.02 0.11 37 1 -0.01 -0.01 -0.00 0.05 -0.03 -0.08 -0.09 0.01 0.07 38 1 -0.01 -0.00 0.02 -0.06 -0.01 0.08 0.00 0.00 -0.00 39 1 0.01 -0.00 0.01 -0.04 0.00 -0.05 -0.02 -0.01 -0.02 40 1 -0.01 -0.00 -0.00 0.07 0.00 0.04 -0.06 -0.01 -0.04 41 1 0.01 0.00 -0.00 -0.14 -0.04 0.03 0.04 0.01 -0.02 42 1 -0.01 0.02 -0.00 -0.16 0.28 -0.05 -0.03 0.11 -0.06 43 1 -0.10 -0.05 0.14 -0.00 0.00 0.00 -0.01 -0.02 0.03 44 1 -0.01 0.01 -0.00 -0.06 0.10 -0.01 -0.04 0.04 0.02 45 1 0.43 0.06 0.02 -0.00 0.00 -0.00 -0.20 -0.03 -0.02 46 1 -0.25 -0.15 0.34 -0.00 0.00 0.00 0.08 0.05 -0.11 47 1 0.16 0.13 -0.32 0.00 0.00 -0.00 -0.13 -0.08 0.17 48 1 -0.50 -0.06 -0.07 -0.00 -0.00 -0.00 0.18 0.02 0.03 100 101 102 A A A Frequencies -- 1349.6525 1367.3401 1385.6599 Red. masses -- 2.1716 1.7590 1.8602 Frc consts -- 2.3306 1.9376 2.1043 IR Inten -- 2.2251 10.3013 28.4509 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 8 0.01 0.00 -0.00 -0.00 0.01 0.00 -0.02 0.02 0.02 5 7 -0.01 0.03 -0.01 0.05 -0.01 -0.01 -0.02 -0.02 0.08 6 7 -0.07 -0.01 -0.04 -0.01 -0.00 -0.00 0.01 0.00 0.01 7 7 -0.01 -0.00 0.01 0.05 -0.06 -0.02 -0.06 0.09 0.00 8 7 0.00 -0.04 0.03 -0.02 0.08 -0.05 0.01 -0.05 0.03 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.04 -0.01 0.03 -0.04 0.01 -0.00 -0.01 -0.03 -0.01 11 6 0.01 -0.03 -0.02 -0.01 0.01 -0.00 0.02 0.03 0.04 12 6 0.01 -0.02 0.00 0.00 -0.09 -0.05 0.02 -0.08 -0.07 13 6 0.02 0.01 -0.02 0.01 -0.00 -0.01 0.00 0.00 -0.01 14 6 0.01 0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.02 -0.00 15 6 0.01 -0.00 0.02 0.01 -0.00 0.01 -0.01 0.00 -0.02 16 6 -0.01 -0.00 0.01 0.01 0.00 -0.01 0.01 0.00 -0.00 17 6 0.02 0.00 0.02 0.00 -0.00 0.01 -0.00 -0.00 0.01 18 6 0.16 0.01 0.11 0.01 0.00 0.01 -0.01 -0.00 -0.00 19 6 0.02 -0.00 0.02 -0.01 -0.00 0.00 -0.01 -0.00 0.00 20 6 -0.03 -0.01 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 21 6 0.00 0.03 -0.03 0.01 -0.11 0.10 -0.01 0.09 -0.07 22 6 -0.04 -0.00 -0.04 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 24 6 -0.12 0.01 -0.09 -0.00 0.00 -0.00 0.00 0.00 0.00 25 6 0.02 -0.01 -0.01 -0.07 0.08 0.02 0.10 -0.10 -0.03 26 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.02 -0.01 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.04 -0.03 0.08 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 0.10 0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.01 -0.00 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 31 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.09 0.28 0.09 0.09 -0.07 0.03 -0.12 -0.16 -0.20 33 1 -0.04 0.18 0.05 -0.20 0.70 0.32 -0.10 0.28 0.35 34 1 0.03 -0.14 -0.04 0.03 0.37 0.15 0.03 0.50 0.19 35 1 0.02 -0.03 -0.02 -0.02 -0.00 -0.01 0.02 0.04 0.05 36 1 -0.01 -0.02 0.04 0.01 -0.00 -0.02 -0.01 0.01 -0.02 37 1 -0.02 0.01 0.03 -0.01 -0.02 -0.02 0.04 0.01 0.01 38 1 0.01 0.00 -0.02 0.07 0.01 -0.13 0.20 0.02 -0.36 39 1 -0.01 -0.00 -0.01 -0.02 -0.01 -0.01 -0.00 -0.00 0.01 40 1 -0.03 -0.00 -0.02 -0.01 -0.00 0.01 0.00 -0.00 0.01 41 1 0.02 0.01 -0.01 -0.04 -0.01 0.01 -0.04 -0.01 0.01 42 1 -0.00 0.04 -0.04 -0.20 0.15 0.13 0.23 -0.21 -0.09 43 1 0.08 0.05 -0.14 0.00 0.00 -0.01 -0.01 -0.00 0.01 44 1 -0.02 0.02 0.02 0.11 -0.04 -0.12 -0.17 0.07 0.17 45 1 0.41 0.05 0.03 0.01 0.00 -0.00 -0.00 -0.00 0.00 46 1 -0.15 -0.10 0.21 -0.00 -0.00 0.00 0.00 0.00 0.00 47 1 0.30 0.19 -0.40 0.01 0.01 -0.01 -0.01 -0.01 0.01 48 1 -0.40 -0.05 -0.06 -0.01 -0.00 -0.00 0.01 0.00 0.00 103 104 105 A A A Frequencies -- 1397.8353 1404.8003 1426.7983 Red. masses -- 1.4528 1.2472 1.3860 Frc consts -- 1.6725 1.4502 1.6625 IR Inten -- 18.2333 4.5817 120.4544 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 -0.00 -0.01 0.00 -0.01 0.00 0.01 0.03 -0.05 -0.04 5 7 -0.00 -0.02 0.02 0.00 -0.01 0.00 -0.03 0.02 0.02 6 7 -0.04 -0.01 -0.01 -0.01 0.00 -0.01 0.01 0.00 -0.00 7 7 -0.02 0.03 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 8 7 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 9 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.05 0.04 -0.02 0.02 -0.00 -0.01 -0.02 0.11 0.00 11 6 -0.10 0.00 -0.07 -0.05 0.01 -0.04 0.03 -0.02 -0.00 12 6 -0.01 -0.01 -0.01 -0.00 0.00 0.00 0.01 -0.05 -0.03 13 6 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.02 14 6 0.03 0.05 0.06 0.03 -0.07 -0.09 -0.01 -0.01 -0.02 15 6 0.05 -0.00 0.05 0.02 -0.01 0.03 -0.02 -0.00 0.00 16 6 0.02 0.00 0.01 0.01 0.00 0.01 0.03 0.00 0.02 17 6 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.03 -0.00 0.00 18 6 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 19 6 -0.02 -0.00 -0.01 -0.01 -0.00 -0.01 -0.03 -0.01 -0.01 20 6 0.02 0.00 0.00 0.02 0.00 0.00 0.03 0.01 0.01 21 6 -0.01 0.02 -0.01 -0.00 0.00 0.00 0.01 0.01 -0.02 22 6 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 23 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 24 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.02 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 26 6 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 27 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 29 6 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 0.62 -0.13 0.45 0.34 -0.08 0.25 -0.11 0.09 -0.05 33 1 0.00 -0.06 0.02 0.01 -0.03 -0.02 -0.02 -0.01 0.13 34 1 0.01 0.18 0.07 -0.00 0.01 0.01 0.04 0.30 0.13 35 1 -0.15 -0.22 -0.24 0.04 0.46 0.22 0.07 0.05 0.09 36 1 0.14 -0.12 -0.17 -0.22 0.29 0.35 -0.06 0.06 0.09 37 1 -0.11 -0.13 -0.26 -0.05 0.11 0.50 0.06 0.04 0.06 38 1 -0.06 -0.01 0.09 0.06 0.01 -0.10 -0.44 -0.05 0.75 39 1 0.01 -0.00 0.02 0.01 -0.00 0.02 0.02 -0.02 0.04 40 1 0.03 -0.00 0.04 0.02 -0.00 0.03 0.04 -0.00 0.06 41 1 -0.04 -0.01 0.02 -0.03 -0.01 0.02 -0.07 -0.03 0.04 42 1 0.06 -0.07 -0.02 0.01 -0.01 -0.00 0.02 0.01 -0.03 43 1 0.01 0.01 -0.02 0.01 0.01 -0.01 0.00 -0.00 -0.00 44 1 -0.04 0.01 0.04 -0.01 0.01 0.01 0.03 -0.03 -0.01 45 1 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 46 1 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 47 1 0.01 0.01 -0.02 0.01 0.01 -0.01 0.00 0.00 -0.01 48 1 -0.03 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 106 107 108 A A A Frequencies -- 1438.3812 1442.1752 1476.9923 Red. masses -- 3.0046 3.6343 2.8385 Frc consts -- 3.6626 4.4536 3.6483 IR Inten -- 11.7675 21.7169 37.9844 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 -0.02 0.00 -0.04 0.00 -0.00 0.00 3 9 -0.00 0.00 -0.00 0.01 -0.00 0.03 0.00 0.00 -0.00 4 8 -0.00 0.00 0.00 -0.01 0.02 0.01 0.01 -0.01 -0.01 5 7 0.00 -0.00 -0.00 0.01 0.00 -0.02 0.20 -0.16 -0.11 6 7 0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 7 7 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.07 0.07 0.03 8 7 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.04 -0.05 9 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.00 -0.00 -0.00 -0.06 0.07 -0.03 0.02 -0.01 11 6 0.00 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.01 -0.00 12 6 -0.00 0.00 -0.00 -0.01 0.04 0.00 -0.10 0.08 -0.00 13 6 -0.00 -0.00 0.00 0.01 0.04 -0.15 0.00 -0.00 0.01 14 6 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 -0.01 15 6 -0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 16 6 -0.01 -0.00 -0.00 0.20 0.01 0.16 -0.01 0.00 -0.01 17 6 0.00 0.00 -0.00 -0.14 -0.04 0.02 0.01 0.00 0.00 18 6 -0.11 -0.02 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 19 6 0.01 0.00 -0.00 -0.18 -0.04 0.01 0.01 0.00 -0.00 20 6 -0.01 -0.00 -0.00 0.19 0.03 0.05 -0.01 -0.00 -0.01 21 6 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.13 0.07 0.11 22 6 0.04 0.02 -0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.00 23 6 0.00 -0.00 0.00 -0.04 0.03 -0.18 -0.00 -0.00 0.01 24 6 0.09 -0.01 0.08 0.00 -0.00 0.00 -0.00 -0.00 -0.00 25 6 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.05 -0.05 -0.02 26 6 0.17 0.06 -0.08 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.16 -0.04 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.17 -0.04 0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.15 0.05 -0.08 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.04 -0.03 0.11 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 -0.01 0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.04 -0.00 -0.03 -0.14 0.11 -0.06 -0.02 0.05 0.01 33 1 -0.00 -0.00 0.01 0.00 -0.05 0.04 -0.14 0.14 0.34 34 1 0.01 -0.00 0.00 0.10 -0.27 -0.08 0.56 -0.39 0.09 35 1 0.00 -0.00 0.00 -0.01 -0.06 -0.04 0.08 -0.02 0.05 36 1 -0.00 0.00 -0.00 0.03 -0.05 -0.04 -0.03 -0.02 0.08 37 1 0.01 0.00 -0.00 -0.01 -0.02 -0.06 0.02 0.01 -0.03 38 1 0.00 0.00 -0.01 0.15 0.01 -0.28 -0.14 -0.02 0.24 39 1 -0.00 0.00 -0.01 0.08 -0.03 0.25 -0.01 -0.00 -0.02 40 1 -0.00 0.00 -0.01 0.14 -0.04 0.33 -0.01 0.00 -0.01 41 1 0.01 0.00 -0.01 -0.46 -0.17 0.28 0.01 0.00 -0.01 42 1 0.00 -0.00 0.00 -0.02 0.01 0.01 0.08 -0.22 0.11 43 1 -0.11 -0.04 0.08 -0.01 -0.00 0.00 0.00 0.00 -0.00 44 1 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.17 0.09 0.14 45 1 -0.49 -0.03 -0.15 -0.01 -0.00 -0.00 0.00 0.00 0.00 46 1 0.09 0.13 -0.35 0.00 0.00 -0.01 -0.00 -0.00 0.00 47 1 0.07 0.13 -0.35 -0.00 0.00 -0.01 0.00 0.00 0.00 48 1 -0.47 -0.03 -0.15 -0.01 -0.00 -0.00 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 1487.6379 1489.5358 1496.0230 Red. masses -- 1.2369 1.0766 1.6313 Frc consts -- 1.6128 1.4073 2.1511 IR Inten -- 8.7883 10.5608 6.7971 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 3 9 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 5 7 -0.05 0.04 0.01 -0.01 0.01 0.00 -0.01 0.01 0.01 6 7 -0.01 -0.00 0.00 0.01 0.00 -0.01 0.03 0.01 -0.01 7 7 0.03 -0.04 -0.01 0.01 -0.01 -0.00 0.01 -0.01 -0.00 8 7 0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 10 6 0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.01 -0.01 0.00 11 6 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.02 -0.01 12 6 -0.02 0.03 -0.06 -0.01 0.01 -0.01 -0.00 0.00 -0.01 13 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.01 -0.00 -0.03 -0.03 0.02 -0.03 0.03 -0.02 15 6 0.01 0.00 -0.00 -0.02 -0.01 0.01 -0.06 -0.02 0.02 16 6 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.01 -0.00 0.01 0.02 0.01 -0.02 0.07 0.04 -0.12 19 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 21 6 0.02 0.00 -0.03 0.00 0.00 -0.01 0.01 -0.00 -0.01 22 6 0.00 0.00 -0.01 -0.01 -0.01 0.02 -0.04 -0.03 0.10 23 6 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 25 6 -0.05 0.04 0.02 -0.01 0.01 0.00 -0.01 0.01 0.00 26 6 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.03 0.00 -0.02 27 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.04 -0.03 0.06 28 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.03 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.03 0.01 -0.04 30 6 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.05 0.01 0.00 31 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.01 -0.02 -0.03 0.05 0.04 0.09 0.12 -0.05 0.06 33 1 0.00 -0.41 0.55 -0.00 -0.10 0.14 0.00 -0.05 0.05 34 1 0.59 -0.03 0.19 0.15 -0.02 0.05 0.04 0.00 0.01 35 1 -0.07 0.13 0.00 -0.02 -0.34 -0.16 0.49 -0.18 0.30 36 1 0.04 -0.15 -0.01 -0.05 0.58 -0.18 -0.15 -0.23 0.42 37 1 -0.20 -0.07 0.03 0.58 0.26 0.05 0.07 -0.07 -0.38 38 1 0.04 0.00 -0.08 0.03 0.00 -0.06 0.03 0.00 -0.07 39 1 -0.01 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 40 1 0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 0.00 41 1 0.02 0.01 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.00 42 1 0.00 0.04 -0.03 -0.00 0.01 -0.01 -0.00 0.01 -0.01 43 1 -0.01 -0.00 0.00 0.03 0.01 -0.01 0.16 0.04 -0.04 44 1 0.10 -0.05 -0.08 0.02 -0.01 -0.02 0.02 -0.01 -0.01 45 1 -0.01 -0.00 0.00 0.02 0.00 -0.00 0.11 0.02 -0.01 46 1 -0.01 -0.01 0.01 0.02 0.01 -0.03 0.12 0.07 -0.17 47 1 -0.01 -0.01 0.01 0.02 0.01 -0.03 0.10 0.06 -0.13 48 1 -0.01 -0.00 0.00 0.03 0.01 -0.01 0.15 0.04 -0.03 112 113 114 A A A Frequencies -- 1498.2954 1515.8285 1536.8299 Red. masses -- 1.6476 3.0462 3.5827 Frc consts -- 2.1791 4.1240 4.9856 IR Inten -- 5.5345 146.2750 100.9947 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 0.01 0.01 -0.02 -0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.04 -0.01 -0.01 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 5 7 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.06 -0.12 0.04 6 7 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.09 -0.07 -0.05 8 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.10 -0.15 0.01 9 7 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.01 -0.01 0.00 -0.03 -0.01 -0.00 -0.00 0.00 0.00 11 6 -0.04 0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.01 13 6 0.00 -0.00 0.00 0.18 0.04 0.01 -0.00 -0.00 -0.00 14 6 -0.04 0.02 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 0.05 0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.09 -0.05 0.12 0.00 0.00 0.00 17 6 0.00 0.00 -0.00 -0.12 0.01 -0.14 -0.00 0.00 -0.00 18 6 -0.07 -0.04 0.13 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 -0.00 0.00 -0.00 -0.09 0.01 -0.14 0.00 -0.00 0.00 20 6 -0.00 -0.00 0.00 -0.10 -0.04 0.10 0.00 -0.00 0.00 21 6 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.15 0.25 -0.04 22 6 0.04 0.03 -0.10 0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 0.00 0.00 0.00 0.19 0.03 0.05 -0.00 0.00 -0.00 24 6 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 6 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.19 0.16 0.09 26 6 0.03 -0.00 0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 27 6 0.04 0.03 -0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 0.01 0.01 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 0.03 -0.01 0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 30 6 -0.06 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 31 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.05 -0.03 0.03 -0.00 0.01 0.00 0.00 -0.00 0.00 33 1 0.01 -0.04 0.02 -0.01 0.04 0.01 -0.02 0.19 -0.15 34 1 0.02 0.00 0.01 -0.01 -0.02 -0.01 -0.23 0.14 -0.06 35 1 0.50 -0.28 0.26 -0.02 0.01 -0.01 -0.00 0.00 -0.00 36 1 -0.19 -0.02 0.40 0.01 -0.00 -0.01 0.00 -0.00 -0.00 37 1 0.27 0.02 -0.34 -0.02 -0.00 0.01 0.00 0.00 0.00 38 1 0.03 0.00 -0.05 0.00 -0.00 -0.03 0.02 0.01 -0.03 39 1 -0.00 0.00 -0.00 0.47 0.04 0.37 -0.00 -0.00 -0.00 40 1 0.00 0.00 0.00 0.38 0.03 0.25 -0.00 -0.00 0.00 41 1 0.00 0.00 -0.00 0.47 0.12 -0.06 -0.00 -0.00 0.00 42 1 -0.00 0.01 -0.01 0.00 -0.01 0.00 0.37 -0.42 -0.09 43 1 -0.16 -0.04 0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.00 44 1 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.40 -0.22 -0.33 45 1 -0.11 -0.02 0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 46 1 -0.13 -0.08 0.18 -0.00 -0.00 0.00 -0.00 -0.00 0.00 47 1 -0.10 -0.06 0.14 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.16 -0.04 0.03 -0.00 -0.00 0.00 -0.01 -0.00 0.00 115 116 117 A A A Frequencies -- 1549.0860 1551.2270 1592.1963 Red. masses -- 7.4768 3.2426 6.7948 Frc consts -- 10.5710 4.5973 10.1489 IR Inten -- 24.6907 36.8130 0.2446 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 -0.04 -0.01 0.01 -0.08 -0.03 0.06 7 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 9 7 0.00 0.00 0.00 -0.03 -0.01 0.01 -0.00 0.00 -0.01 10 6 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 -0.08 -0.02 0.00 -0.02 -0.00 -0.00 -0.02 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 6 0.51 0.14 -0.15 0.09 0.02 -0.02 0.12 0.04 -0.05 16 6 -0.00 -0.00 0.00 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 0.05 0.05 -0.15 -0.14 -0.06 0.14 -0.00 0.04 -0.14 19 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.05 -0.04 0.13 0.04 0.03 -0.10 -0.01 -0.02 0.07 23 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.07 0.01 -0.04 0.18 0.06 -0.09 0.15 -0.08 0.33 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 26 6 0.10 0.00 0.04 -0.11 -0.00 -0.05 -0.16 0.03 -0.16 27 6 0.00 -0.02 0.06 -0.01 -0.03 0.10 -0.01 0.08 -0.23 28 6 -0.02 0.03 -0.09 -0.05 -0.05 0.13 -0.02 -0.08 0.24 29 6 -0.07 0.01 -0.05 -0.14 -0.01 -0.03 0.17 -0.02 0.14 30 6 0.06 -0.03 0.12 0.13 0.05 -0.07 -0.13 0.07 -0.28 31 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.01 0.02 32 1 -0.41 0.01 -0.26 -0.06 0.00 -0.03 -0.11 0.00 -0.07 33 1 0.01 -0.01 -0.03 0.00 0.00 -0.01 0.00 -0.00 -0.01 34 1 -0.02 0.01 -0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.00 35 1 0.12 -0.04 0.07 0.02 -0.01 0.01 0.02 -0.00 0.01 36 1 -0.09 0.12 0.13 -0.02 0.02 0.03 -0.01 0.02 0.02 37 1 0.13 0.04 -0.02 0.02 0.01 -0.00 0.02 0.00 -0.00 38 1 -0.02 -0.00 0.05 -0.00 -0.00 0.01 -0.00 -0.00 0.01 39 1 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 40 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 42 1 0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 43 1 0.10 0.01 0.03 -0.19 -0.05 0.06 0.03 -0.00 0.06 44 1 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 45 1 -0.27 -0.04 0.01 0.48 0.08 -0.01 0.28 0.09 -0.14 46 1 0.07 0.02 -0.03 0.25 0.13 -0.26 -0.28 -0.09 0.13 47 1 -0.12 -0.04 0.04 0.26 0.15 -0.30 0.31 0.12 -0.20 48 1 0.09 0.03 -0.05 0.43 0.07 0.01 -0.28 -0.08 0.11 118 119 120 A A A Frequencies -- 1627.4020 1644.4126 1650.4916 Red. masses -- 8.2499 5.6529 7.4732 Frc consts -- 12.8733 9.0062 11.9946 IR Inten -- 59.9650 116.2933 131.6729 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 3 9 0.00 0.01 -0.02 0.00 0.00 -0.00 -0.01 -0.00 0.00 4 8 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 -0.00 0.03 0.01 -0.01 0.00 0.00 0.00 7 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 10 6 -0.00 -0.01 0.04 -0.00 -0.00 0.00 0.02 0.01 0.00 11 6 0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 0.00 12 6 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 13 6 0.03 0.08 -0.34 0.00 0.00 -0.00 -0.23 -0.05 -0.00 14 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.04 -0.01 0.01 -0.00 0.00 -0.00 16 6 -0.10 -0.07 0.19 -0.01 -0.00 0.00 0.37 0.09 -0.03 17 6 0.12 -0.03 0.25 -0.00 -0.00 -0.00 0.29 0.04 0.13 18 6 0.00 0.00 0.00 0.03 0.01 -0.00 0.00 0.00 -0.00 19 6 -0.09 0.05 -0.30 0.00 0.00 0.00 -0.31 -0.04 -0.13 20 6 0.10 0.08 -0.24 0.01 0.00 -0.00 -0.34 -0.09 0.05 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 6 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 23 6 -0.06 -0.12 0.46 -0.00 -0.00 0.00 0.21 0.05 -0.02 24 6 0.00 0.00 -0.00 -0.18 -0.05 0.07 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 0.00 0.30 0.06 -0.05 0.01 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.22 0.09 -0.16 0.01 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.22 -0.09 0.16 -0.01 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.28 -0.06 0.04 -0.01 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.16 0.05 -0.06 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.03 0.04 -0.00 0.02 0.00 0.01 -0.03 0.02 -0.01 33 1 0.00 0.03 -0.02 0.00 -0.00 0.01 0.01 -0.00 -0.03 34 1 -0.04 -0.04 -0.04 0.01 -0.00 0.00 -0.03 -0.01 -0.01 35 1 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 36 1 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.01 0.00 37 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.01 38 1 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.01 39 1 -0.35 -0.06 -0.15 0.00 -0.00 0.01 -0.18 0.02 -0.30 40 1 0.32 0.07 0.02 -0.00 0.00 -0.01 0.18 -0.03 0.32 41 1 -0.24 -0.02 -0.16 -0.01 -0.00 0.00 0.32 0.11 -0.16 42 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 45 1 0.00 -0.00 0.00 -0.39 -0.02 -0.11 -0.01 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.11 -0.13 0.32 -0.00 -0.00 0.01 47 1 -0.00 -0.00 0.00 0.11 0.13 -0.33 0.00 0.00 -0.01 48 1 -0.00 -0.00 -0.00 0.36 0.02 0.11 0.01 0.00 0.00 121 122 123 A A A Frequencies -- 2321.9239 3047.1457 3078.7173 Red. masses -- 12.6797 1.0359 1.0837 Frc consts -- 40.2768 5.6672 6.0520 IR Inten -- 189.9735 27.2418 3.2921 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 -0.51 -0.16 0.23 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.05 0.03 -0.06 12 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 0.00 -0.00 -0.04 -0.03 -0.01 -0.01 0.01 15 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 25 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 30 6 -0.10 -0.03 0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.00 31 6 0.71 0.23 -0.31 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.02 -0.01 0.02 -0.58 -0.41 0.68 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.06 -0.01 -0.01 34 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.02 -0.05 35 1 -0.00 0.00 -0.00 -0.26 -0.17 0.30 0.08 0.05 -0.09 36 1 -0.00 0.00 0.00 0.55 0.09 0.23 0.00 -0.00 0.00 37 1 -0.00 -0.00 -0.00 -0.26 0.58 -0.21 -0.02 0.03 -0.01 38 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 42 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 47 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 124 125 126 A A A Frequencies -- 3086.2999 3109.4267 3140.2815 Red. masses -- 1.0628 1.1022 1.1014 Frc consts -- 5.9646 6.2790 6.3992 IR Inten -- 20.3500 33.6040 9.8665 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 0.01 0.00 -0.01 12 6 -0.06 -0.00 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 -0.00 0.00 -0.07 0.04 -0.04 0.06 0.05 -0.05 15 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 22 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 26 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 28 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.05 -0.03 0.06 -0.02 -0.02 0.03 -0.08 -0.05 0.09 33 1 0.86 0.18 0.10 0.01 0.00 0.00 0.01 0.00 0.00 34 1 -0.18 -0.17 0.38 -0.00 -0.00 0.00 0.01 0.01 -0.02 35 1 0.01 0.01 -0.01 -0.07 -0.02 0.05 -0.52 -0.34 0.63 36 1 -0.00 -0.00 -0.00 0.64 0.12 0.26 -0.32 -0.05 -0.15 37 1 -0.00 0.01 -0.00 0.26 -0.61 0.21 0.11 -0.21 0.07 38 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 46 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 47 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 127 128 129 A A A Frequencies -- 3154.1939 3185.3718 3192.8337 Red. masses -- 1.1032 1.0881 1.0903 Frc consts -- 6.4664 6.5050 6.5487 IR Inten -- 0.7353 6.0782 2.5520 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 7 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 12 6 0.06 0.03 -0.06 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 -0.00 -0.00 0.00 0.00 0.02 -0.07 0.00 -0.00 0.00 27 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 0.02 28 6 -0.00 0.00 -0.00 0.04 -0.00 0.03 -0.00 0.00 -0.00 29 6 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.03 -0.08 30 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 -0.01 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 -0.43 -0.09 -0.06 0.00 0.00 -0.00 0.00 0.00 0.00 34 1 -0.33 -0.32 0.76 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.01 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 40 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.03 0.00 -0.04 0.00 -0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 45 1 0.00 0.00 -0.00 -0.02 -0.27 0.77 0.00 0.01 -0.04 46 1 0.00 -0.00 0.00 -0.02 0.00 -0.02 -0.28 0.02 -0.19 47 1 0.00 -0.00 0.00 -0.47 0.03 -0.31 0.05 -0.00 0.03 48 1 -0.00 0.00 -0.00 -0.00 -0.02 0.06 -0.04 -0.31 0.88 130 131 132 A A A Frequencies -- 3201.1227 3202.7077 3212.9993 Red. masses -- 1.0953 1.0897 1.0937 Frc consts -- 6.6129 6.5858 6.6523 IR Inten -- 5.7348 0.5072 0.8145 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 14 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 16 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.00 -0.00 0.00 -0.02 -0.01 0.03 -0.00 -0.00 0.00 18 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 -0.02 0.01 -0.07 0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 22 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 23 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 26 6 0.00 0.02 -0.05 -0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.07 0.00 -0.04 28 6 -0.06 0.00 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.03 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 31 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 36 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 37 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 39 1 0.00 0.00 -0.00 0.30 0.15 -0.35 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 0.03 0.01 -0.03 0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 0.29 -0.11 0.81 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 -0.03 0.00 -0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 45 1 -0.02 -0.19 0.53 0.00 0.00 -0.00 0.00 0.01 -0.03 46 1 0.05 -0.00 0.03 0.00 0.00 0.00 0.78 -0.05 0.52 47 1 0.68 -0.04 0.45 -0.00 0.00 -0.00 -0.04 0.00 -0.03 48 1 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.02 -0.11 0.32 133 134 135 A A A Frequencies -- 3215.8803 3216.9399 3252.1984 Red. masses -- 1.0934 1.0937 1.0963 Frc consts -- 6.6623 6.6685 6.8318 IR Inten -- 3.8770 1.0697 1.1693 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 6 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 7 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 11 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 12 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 6 0.04 0.02 -0.05 -0.02 -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 0.03 0.01 -0.03 0.05 0.02 -0.06 -0.00 -0.00 0.00 20 6 -0.02 0.00 -0.04 0.01 -0.00 0.02 0.00 -0.00 0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.01 0.03 22 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 24 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.06 0.05 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 28 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 34 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 36 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 37 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 38 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 39 1 -0.47 -0.23 0.54 0.27 0.13 -0.31 0.00 0.00 -0.00 40 1 -0.30 -0.15 0.35 -0.54 -0.27 0.63 0.00 0.00 -0.00 41 1 0.15 -0.06 0.41 -0.07 0.03 -0.19 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.17 0.16 -0.38 43 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.65 -0.61 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 47 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 48 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 136 137 138 A A A Frequencies -- 3254.7869 3257.1090 3600.0558 Red. masses -- 1.0947 1.1015 1.0678 Frc consts -- 6.8329 6.8851 8.1536 IR Inten -- 3.3288 2.6317 429.2438 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.06 0.01 5 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 7 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 14 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 18 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 -0.00 0.00 0.03 0.03 -0.07 -0.00 0.00 0.00 22 6 -0.05 0.00 -0.07 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 -0.00 -0.03 0.03 0.00 -0.00 0.00 26 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 27 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 31 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 32 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 35 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 37 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 38 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.14 0.98 -0.09 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 42 1 0.00 0.00 -0.00 -0.34 -0.31 0.76 -0.00 0.00 0.00 43 1 0.62 -0.04 0.77 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 44 1 -0.00 0.00 -0.00 -0.01 0.32 -0.31 0.00 0.00 -0.00 45 1 -0.00 -0.02 0.06 -0.00 -0.00 -0.00 0.00 0.00 -0.00 46 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 47 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 48 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6672.29775******************** X 0.99974 0.01752 -0.01486 Y -0.01192 0.94854 0.31643 Z 0.01964 -0.31617 0.94850 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01298 0.00297 0.00282 Rotational constants (GHZ): 0.27048 0.06182 0.05878 Zero-point vibrational energy 934374.9 (Joules/Mol) 223.32096 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.52 25.31 32.65 51.69 57.50 (Kelvin) 70.65 79.07 97.13 102.76 136.10 170.28 198.08 206.16 230.56 263.65 283.87 305.98 322.30 339.94 340.26 395.45 405.35 407.48 426.22 453.57 484.07 509.93 550.06 569.55 586.70 589.29 634.08 669.98 692.87 743.83 758.01 772.70 816.41 827.23 830.68 833.97 873.95 880.97 896.06 920.99 948.09 950.47 982.45 993.36 1015.26 1050.54 1056.44 1069.80 1093.15 1108.99 1111.08 1118.43 1206.04 1216.90 1227.02 1249.40 1251.90 1252.47 1299.73 1301.40 1318.86 1383.91 1395.02 1402.47 1406.80 1418.44 1439.48 1449.71 1472.64 1482.96 1485.92 1519.77 1532.29 1578.77 1593.95 1612.91 1639.47 1652.41 1668.15 1678.39 1708.93 1726.55 1754.49 1763.50 1773.83 1784.28 1801.80 1839.41 1867.55 1886.83 1903.36 1906.67 1915.52 1934.47 1941.85 1967.30 1993.66 2011.17 2021.19 2052.84 2069.51 2074.97 2125.06 2140.38 2143.11 2152.44 2155.71 2180.94 2211.16 2228.79 2231.87 2290.82 2341.47 2365.94 2374.69 3340.73 4384.16 4429.59 4440.50 4473.77 4518.16 4538.18 4583.04 4593.78 4605.70 4607.98 4622.79 4626.93 4628.46 4679.19 4682.91 4686.25 5179.68 Zero-point correction= 0.355885 (Hartree/Particle) Thermal correction to Energy= 0.382506 Thermal correction to Enthalpy= 0.383451 Thermal correction to Gibbs Free Energy= 0.295114 Sum of electronic and zero-point Energies= -1795.459194 Sum of electronic and thermal Energies= -1795.432572 Sum of electronic and thermal Enthalpies= -1795.431628 Sum of electronic and thermal Free Energies= -1795.519965 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 240.026 102.161 185.921 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 37.034 Vibrational 238.249 96.199 104.772 Vibration 1 0.593 1.987 7.736 Vibration 2 0.593 1.986 6.889 Vibration 3 0.593 1.985 6.383 Vibration 4 0.594 1.982 5.472 Vibration 5 0.594 1.981 5.261 Vibration 6 0.595 1.978 4.853 Vibration 7 0.596 1.976 4.631 Vibration 8 0.598 1.970 4.225 Vibration 9 0.598 1.968 4.114 Vibration 10 0.603 1.953 3.563 Vibration 11 0.609 1.934 3.127 Vibration 12 0.614 1.916 2.836 Vibration 13 0.616 1.910 2.759 Vibration 14 0.622 1.891 2.547 Vibration 15 0.631 1.863 2.295 Vibration 16 0.637 1.844 2.158 Vibration 17 0.644 1.822 2.021 Vibration 18 0.649 1.804 1.926 Vibration 19 0.655 1.785 1.831 Vibration 20 0.655 1.785 1.829 Vibration 21 0.677 1.720 1.565 Vibration 22 0.681 1.707 1.523 Vibration 23 0.682 1.705 1.514 Vibration 24 0.690 1.681 1.438 Vibration 25 0.703 1.645 1.335 Vibration 26 0.717 1.603 1.229 Vibration 27 0.730 1.566 1.146 Vibration 28 0.752 1.508 1.030 Vibration 29 0.763 1.479 0.978 Vibration 30 0.772 1.453 0.935 Vibration 31 0.774 1.449 0.928 Vibration 32 0.801 1.381 0.824 Vibration 33 0.823 1.326 0.750 Vibration 34 0.838 1.291 0.706 Vibration 35 0.872 1.212 0.617 Vibration 36 0.882 1.191 0.594 Vibration 37 0.892 1.168 0.572 Vibration 38 0.923 1.102 0.509 Vibration 39 0.931 1.085 0.495 Vibration 40 0.934 1.080 0.490 Vibration 41 0.936 1.075 0.486 Vibration 42 0.966 1.016 0.437 Vibration 43 0.972 1.006 0.429 Q Log10(Q) Ln(Q) Total Bot 0.180826-135 -135.742740 -312.559210 Total V=0 0.896739D+28 27.952666 64.363393 Vib (Bot) 0.181854-151 -151.740278 -349.394903 Vib (Bot) 1 0.180446D+02 1.256346 2.892845 Vib (Bot) 2 0.117773D+02 1.071047 2.466177 Vib (Bot) 3 0.912719D+01 0.960337 2.211258 Vib (Bot) 4 0.576080D+01 0.760483 1.751076 Vib (Bot) 5 0.517733D+01 0.714106 1.644290 Vib (Bot) 6 0.421012D+01 0.624294 1.437490 Vib (Bot) 7 0.375962D+01 0.575144 1.324317 Vib (Bot) 8 0.305601D+01 0.485154 1.117109 Vib (Bot) 9 0.288701D+01 0.460448 1.060221 Vib (Bot) 10 0.217175D+01 0.336810 0.775535 Vib (Bot) 11 0.172739D+01 0.237390 0.546610 Vib (Bot) 12 0.147787D+01 0.169635 0.390599 Vib (Bot) 13 0.141778D+01 0.151608 0.349090 Vib (Bot) 14 0.126148D+01 0.100880 0.232286 Vib (Bot) 15 0.109483D+01 0.039348 0.090601 Vib (Bot) 16 0.101166D+01 0.005034 0.011590 Vib (Bot) 17 0.932913D+00 -0.030159 -0.069443 Vib (Bot) 18 0.881531D+00 -0.054762 -0.126095 Vib (Bot) 19 0.831306D+00 -0.080239 -0.184758 Vib (Bot) 20 0.830441D+00 -0.080691 -0.185798 Vib (Bot) 21 0.701393D+00 -0.154038 -0.354687 Vib (Bot) 22 0.681801D+00 -0.166342 -0.383017 Vib (Bot) 23 0.677704D+00 -0.168960 -0.389044 Vib (Bot) 24 0.643334D+00 -0.191564 -0.441092 Vib (Bot) 25 0.597993D+00 -0.223304 -0.514177 Vib (Bot) 26 0.553142D+00 -0.257163 -0.592140 Vib (Bot) 27 0.519069D+00 -0.284774 -0.655718 Vib (Bot) 28 0.472166D+00 -0.325905 -0.750425 Vib (Bot) 29 0.451611D+00 -0.345235 -0.794933 Vib (Bot) 30 0.434593D+00 -0.361917 -0.833346 Vib (Bot) 31 0.432099D+00 -0.364417 -0.839101 Vib (Bot) 32 0.392038D+00 -0.406671 -0.936395 Vib (Bot) 33 0.363547D+00 -0.439440 -1.011848 Vib (Bot) 34 0.346827D+00 -0.459887 -1.058929 Vib (Bot) 35 0.313082D+00 -0.504342 -1.161291 Vib (Bot) 36 0.304454D+00 -0.516479 -1.189236 Vib (Bot) 37 0.295826D+00 -0.528964 -1.217984 Vib (Bot) 38 0.271918D+00 -0.565562 -1.302255 Vib (Bot) 39 0.266371D+00 -0.574514 -1.322866 Vib (Bot) 40 0.264634D+00 -0.577354 -1.329406 Vib (Bot) 41 0.262989D+00 -0.580063 -1.335645 Vib (Bot) 42 0.243943D+00 -0.612712 -1.410821 Vib (Bot) 43 0.240774D+00 -0.618391 -1.423899 Vib (V=0) 0.901837D+12 11.955128 27.527700 Vib (V=0) 1 0.185515D+02 1.268379 2.920550 Vib (V=0) 2 0.122879D+02 1.089479 2.508619 Vib (V=0) 3 0.964087D+01 0.984116 2.266012 Vib (V=0) 4 0.628245D+01 0.798129 1.837761 Vib (V=0) 5 0.570142D+01 0.755983 1.740715 Vib (V=0) 6 0.473970D+01 0.675751 1.555974 Vib (V=0) 7 0.429272D+01 0.632733 1.456921 Vib (V=0) 8 0.359664D+01 0.555897 1.280000 Vib (V=0) 9 0.342999D+01 0.535293 1.232557 Vib (V=0) 10 0.272857D+01 0.435935 1.003776 Vib (V=0) 11 0.229830D+01 0.361406 0.832168 Vib (V=0) 12 0.206016D+01 0.313900 0.722782 Vib (V=0) 13 0.200336D+01 0.301759 0.694826 Vib (V=0) 14 0.185696D+01 0.268802 0.618939 Vib (V=0) 15 0.170360D+01 0.231368 0.532745 Vib (V=0) 16 0.162847D+01 0.211781 0.487643 Vib (V=0) 17 0.155846D+01 0.192694 0.443695 Vib (V=0) 18 0.151346D+01 0.179970 0.414397 Vib (V=0) 19 0.147009D+01 0.167343 0.385322 Vib (V=0) 20 0.146935D+01 0.167124 0.384818 Vib (V=0) 21 0.136137D+01 0.133975 0.308489 Vib (V=0) 22 0.134549D+01 0.128880 0.296758 Vib (V=0) 23 0.134219D+01 0.127814 0.294302 Vib (V=0) 24 0.131479D+01 0.118855 0.273675 Vib (V=0) 25 0.127948D+01 0.107035 0.246457 Vib (V=0) 26 0.124563D+01 0.095390 0.219643 Vib (V=0) 27 0.122072D+01 0.086615 0.199438 Vib (V=0) 28 0.118771D+01 0.074709 0.172024 Vib (V=0) 29 0.117376D+01 0.069579 0.160212 Vib (V=0) 30 0.116247D+01 0.065383 0.150550 Vib (V=0) 31 0.116084D+01 0.064772 0.149144 Vib (V=0) 32 0.113537D+01 0.055137 0.126958 Vib (V=0) 33 0.111820D+01 0.048518 0.111717 Vib (V=0) 34 0.110851D+01 0.044741 0.103020 Vib (V=0) 35 0.108993D+01 0.037400 0.086116 Vib (V=0) 36 0.108540D+01 0.035589 0.081948 Vib (V=0) 37 0.108096D+01 0.033809 0.077848 Vib (V=0) 38 0.106916D+01 0.029041 0.066870 Vib (V=0) 39 0.106653D+01 0.027972 0.064408 Vib (V=0) 40 0.106571D+01 0.027640 0.063644 Vib (V=0) 41 0.106495D+01 0.027327 0.062923 Vib (V=0) 42 0.105633D+01 0.023802 0.054805 Vib (V=0) 43 0.105495D+01 0.023233 0.053495 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.276818D+08 7.442195 17.136287 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009886 -0.000001425 0.000010914 2 9 -0.000000593 -0.000002629 0.000004403 3 9 0.000002086 0.000000716 -0.000000287 4 8 -0.000012100 0.000011828 0.000005829 5 7 -0.000005254 0.000008832 -0.000009979 6 7 -0.000007979 0.000005818 -0.000000288 7 7 0.000001550 0.000003774 0.000006614 8 7 -0.000010563 -0.000002962 0.000005470 9 7 0.000012880 -0.000009021 -0.000003337 10 6 -0.000001575 0.000000190 -0.000009611 11 6 0.000004033 -0.000001209 0.000008227 12 6 -0.000004519 -0.000005222 -0.000004196 13 6 0.000003258 -0.000003583 0.000025309 14 6 -0.000001592 0.000003491 0.000007941 15 6 -0.000002891 -0.000000753 -0.000022110 16 6 0.000007415 0.000004621 -0.000017734 17 6 -0.000004666 0.000001169 -0.000006276 18 6 0.000016437 0.000001057 0.000006654 19 6 -0.000007553 0.000000272 -0.000008747 20 6 0.000010809 0.000003366 -0.000003972 21 6 0.000002064 -0.000003922 0.000016090 22 6 -0.000007311 -0.000002054 -0.000007449 23 6 -0.000009217 -0.000007570 0.000014169 24 6 -0.000007951 -0.000002662 -0.000000809 25 6 0.000015110 -0.000007383 -0.000017843 26 6 -0.000006498 0.000001976 0.000002594 27 6 0.000002227 -0.000005033 0.000011858 28 6 0.000008676 0.000002279 -0.000007463 29 6 0.000000501 0.000003313 -0.000011343 30 6 0.000005665 -0.000012542 0.000008781 31 6 -0.000018132 0.000023764 -0.000000377 32 1 -0.000000113 -0.000000058 -0.000001865 33 1 -0.000000838 0.000003390 0.000000503 34 1 0.000002908 -0.000001053 -0.000000561 35 1 0.000000455 -0.000002114 -0.000002186 36 1 -0.000000760 -0.000000766 -0.000001169 37 1 0.000002177 -0.000001164 -0.000001338 38 1 0.000006656 -0.000005567 0.000003294 39 1 -0.000004640 -0.000000612 -0.000002148 40 1 0.000001524 -0.000000533 0.000001536 41 1 0.000001070 0.000000133 0.000000296 42 1 0.000001881 -0.000002775 0.000001759 43 1 -0.000002329 -0.000001876 0.000000866 44 1 -0.000001020 0.000000056 0.000000326 45 1 0.000001587 0.000002812 -0.000001311 46 1 -0.000000425 0.000002285 -0.000002379 47 1 -0.000002626 0.000000025 -0.000001092 48 1 0.000000291 -0.000000681 0.000002435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025309 RMS 0.000007056 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021856 RMS 0.000003977 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 --- 0.00086 0.00230 0.00287 0.00307 0.00505 Eigenvalues --- 0.00531 0.00871 0.00979 0.01427 0.01475 Eigenvalues --- 0.01533 0.01665 0.01733 0.01744 0.01787 Eigenvalues --- 0.01824 0.01929 0.02166 0.02276 0.02299 Eigenvalues --- 0.02341 0.02351 0.02386 0.02461 0.02481 Eigenvalues --- 0.02627 0.02751 0.02868 0.02878 0.03366 Eigenvalues --- 0.03666 0.03703 0.03755 0.04171 0.04359 Eigenvalues --- 0.04489 0.04569 0.04712 0.04857 0.05182 Eigenvalues --- 0.05355 0.05792 0.06104 0.06456 0.07228 Eigenvalues --- 0.07458 0.08218 0.08228 0.08261 0.09418 Eigenvalues --- 0.10026 0.10687 0.10931 0.11237 0.11587 Eigenvalues --- 0.11701 0.11818 0.11911 0.12069 0.12356 Eigenvalues --- 0.12678 0.13349 0.14023 0.14708 0.15860 Eigenvalues --- 0.16169 0.17171 0.17329 0.17613 0.17746 Eigenvalues --- 0.18072 0.18247 0.18583 0.19251 0.19373 Eigenvalues --- 0.19537 0.19812 0.20358 0.20524 0.20691 Eigenvalues --- 0.21709 0.22429 0.22658 0.23019 0.23991 Eigenvalues --- 0.25319 0.25832 0.26119 0.26398 0.27843 Eigenvalues --- 0.28178 0.29093 0.29193 0.30416 0.31071 Eigenvalues --- 0.32978 0.33600 0.33645 0.33813 0.34077 Eigenvalues --- 0.34174 0.34785 0.34877 0.35197 0.35645 Eigenvalues --- 0.35898 0.36046 0.36168 0.36230 0.36360 Eigenvalues --- 0.36746 0.36844 0.36959 0.37106 0.37205 Eigenvalues --- 0.37346 0.37574 0.38631 0.40238 0.41483 Eigenvalues --- 0.41496 0.42391 0.42771 0.43892 0.45187 Eigenvalues --- 0.45203 0.45942 0.46203 0.47134 0.47512 Eigenvalues --- 0.48146 0.48710 0.50659 0.51582 0.51863 Eigenvalues --- 0.56174 0.59618 1.21514 Angle between quadratic step and forces= 79.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00238354 RMS(Int)= 0.00000260 Iteration 2 RMS(Cart)= 0.00000446 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 3.33488 0.00001 0.00000 0.00007 0.00007 3.33495 R2 3.25673 -0.00001 0.00000 -0.00006 -0.00006 3.25667 R3 2.58201 0.00000 0.00000 0.00002 0.00002 2.58203 R4 2.55856 -0.00000 0.00000 -0.00001 -0.00001 2.55855 R5 2.67672 -0.00001 0.00000 -0.00004 -0.00004 2.67669 R6 1.84126 -0.00001 0.00000 -0.00001 -0.00001 1.84125 R7 2.57108 -0.00000 0.00000 -0.00002 -0.00002 2.57106 R8 2.75659 -0.00000 0.00000 -0.00001 -0.00001 2.75658 R9 2.54552 -0.00000 0.00000 -0.00000 -0.00000 2.54552 R10 2.44858 0.00000 0.00000 -0.00002 -0.00002 2.44856 R11 2.61227 0.00001 0.00000 0.00005 0.00005 2.61232 R12 2.50267 -0.00001 0.00000 -0.00002 -0.00002 2.50265 R13 2.50237 0.00000 0.00000 0.00001 0.00001 2.50238 R14 2.56510 0.00002 0.00000 0.00004 0.00004 2.56514 R15 2.18535 0.00001 0.00000 0.00001 0.00001 2.18536 R16 2.97278 0.00000 0.00000 0.00000 0.00000 2.97278 R17 2.93634 -0.00001 0.00000 -0.00001 -0.00001 2.93633 R18 2.91743 -0.00000 0.00000 -0.00000 -0.00000 2.91743 R19 2.90836 -0.00000 0.00000 -0.00001 -0.00001 2.90836 R20 2.85689 -0.00000 0.00000 -0.00002 -0.00002 2.85687 R21 2.06312 -0.00000 0.00000 -0.00001 -0.00001 2.06311 R22 2.06057 -0.00000 0.00000 -0.00000 -0.00000 2.06057 R23 2.05572 -0.00000 0.00000 -0.00000 -0.00000 2.05572 R24 2.63653 -0.00001 0.00000 -0.00004 -0.00004 2.63649 R25 2.64394 0.00001 0.00000 0.00004 0.00004 2.64398 R26 2.05783 0.00000 0.00000 0.00001 0.00001 2.05784 R27 2.06258 0.00000 0.00000 0.00001 0.00001 2.06259 R28 2.06365 0.00000 0.00000 0.00001 0.00001 2.06365 R29 2.61715 0.00001 0.00000 0.00002 0.00002 2.61718 R30 2.63189 -0.00001 0.00000 -0.00002 -0.00002 2.63186 R31 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R32 2.59397 -0.00000 0.00000 0.00000 0.00000 2.59397 R33 2.78583 -0.00000 0.00000 -0.00001 -0.00001 2.78582 R34 2.61753 -0.00001 0.00000 -0.00003 -0.00003 2.61750 R35 2.04413 0.00000 0.00000 0.00000 0.00000 2.04414 R36 2.61567 0.00001 0.00000 0.00003 0.00003 2.61570 R37 2.04516 -0.00000 0.00000 -0.00000 -0.00000 2.04516 R38 2.03910 0.00000 0.00000 0.00000 0.00000 2.03910 R39 2.03734 -0.00000 0.00000 -0.00001 -0.00001 2.03733 R40 2.65474 0.00000 0.00000 0.00002 0.00002 2.65477 R41 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R42 2.03934 0.00000 0.00000 -0.00000 -0.00000 2.03934 R43 2.61879 0.00001 0.00000 0.00001 0.00001 2.61879 R44 2.04639 -0.00000 0.00000 -0.00001 -0.00001 2.04639 R45 2.62178 0.00000 0.00000 0.00001 0.00001 2.62179 R46 2.04407 0.00000 0.00000 -0.00000 -0.00000 2.04406 R47 2.65299 -0.00000 0.00000 -0.00001 -0.00001 2.65298 R48 2.04627 -0.00000 0.00000 -0.00001 -0.00001 2.04626 R49 2.65003 0.00000 0.00000 -0.00000 -0.00000 2.65002 R50 2.04648 -0.00000 0.00000 -0.00001 -0.00001 2.04647 R51 2.70048 0.00000 0.00000 -0.00001 -0.00001 2.70047 A1 1.55725 0.00000 0.00000 -0.00001 -0.00001 1.55724 A2 1.89153 0.00000 0.00000 0.00006 0.00006 1.89159 A3 2.10428 -0.00001 0.00000 -0.00004 -0.00004 2.10423 A4 1.90466 0.00001 0.00000 0.00002 0.00002 1.90469 A5 2.27425 -0.00000 0.00000 0.00002 0.00002 2.27427 A6 1.96739 0.00000 0.00000 0.00003 0.00003 1.96742 A7 1.79668 0.00000 0.00000 0.00001 0.00001 1.79669 A8 1.79761 0.00000 0.00000 0.00000 0.00000 1.79762 A9 1.87065 0.00000 0.00000 0.00004 0.00004 1.87069 A10 1.90289 -0.00001 0.00000 0.00002 0.00002 1.90291 A11 1.92635 0.00000 0.00000 -0.00002 -0.00002 1.92632 A12 1.92225 0.00000 0.00000 -0.00005 -0.00005 1.92220 A13 1.90607 -0.00000 0.00000 0.00002 0.00002 1.90609 A14 1.93462 0.00000 0.00000 -0.00002 -0.00002 1.93460 A15 1.94727 0.00000 0.00000 0.00001 0.00001 1.94729 A16 1.98065 0.00000 0.00000 0.00003 0.00003 1.98067 A17 1.85428 -0.00000 0.00000 -0.00000 -0.00000 1.85428 A18 1.92081 -0.00000 0.00000 0.00000 0.00000 1.92081 A19 1.89171 -0.00000 0.00000 -0.00004 -0.00004 1.89167 A20 1.86400 0.00000 0.00000 -0.00001 -0.00001 1.86399 A21 1.96145 -0.00001 0.00000 -0.00001 -0.00001 1.96143 A22 1.88757 -0.00000 0.00000 -0.00004 -0.00004 1.88753 A23 1.87255 0.00001 0.00000 0.00004 0.00004 1.87259 A24 1.89368 0.00000 0.00000 0.00003 0.00003 1.89371 A25 1.94420 0.00000 0.00000 -0.00001 -0.00001 1.94419 A26 1.90296 -0.00000 0.00000 -0.00001 -0.00001 1.90295 A27 2.15288 0.00001 0.00000 0.00006 0.00006 2.15295 A28 2.10785 -0.00001 0.00000 -0.00003 -0.00003 2.10783 A29 2.02238 -0.00001 0.00000 -0.00004 -0.00004 2.02234 A30 1.92970 0.00000 0.00000 0.00003 0.00003 1.92973 A31 1.93302 0.00000 0.00000 0.00000 0.00000 1.93302 A32 1.91505 0.00000 0.00000 0.00001 0.00001 1.91506 A33 1.90043 -0.00000 0.00000 -0.00002 -0.00002 1.90041 A34 1.89583 -0.00000 0.00000 -0.00002 -0.00002 1.89581 A35 1.88893 -0.00000 0.00000 -0.00001 -0.00001 1.88892 A36 1.97686 -0.00000 0.00000 -0.00002 -0.00002 1.97684 A37 2.10244 -0.00001 0.00000 -0.00009 -0.00009 2.10235 A38 2.20331 0.00001 0.00000 0.00011 0.00011 2.20342 A39 2.08467 0.00000 0.00000 0.00000 0.00000 2.08467 A40 2.03258 -0.00001 0.00000 -0.00004 -0.00004 2.03255 A41 2.16594 0.00001 0.00000 0.00003 0.00003 2.16597 A42 2.13563 0.00000 0.00000 0.00001 0.00001 2.13564 A43 2.06114 0.00000 0.00000 0.00002 0.00002 2.06117 A44 2.08637 -0.00001 0.00000 -0.00003 -0.00003 2.08634 A45 1.99613 -0.00000 0.00000 -0.00006 -0.00006 1.99607 A46 2.07992 0.00000 0.00000 -0.00002 -0.00002 2.07989 A47 2.20713 0.00000 0.00000 0.00008 0.00008 2.20721 A48 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 A49 2.11367 -0.00000 0.00000 -0.00003 -0.00003 2.11363 A50 2.12576 0.00000 0.00000 0.00003 0.00003 2.12579 A51 2.06560 0.00000 0.00000 0.00002 0.00002 2.06562 A52 2.11978 -0.00000 0.00000 -0.00002 -0.00002 2.11976 A53 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A54 1.92737 -0.00001 0.00000 -0.00002 -0.00002 1.92734 A55 2.14721 0.00000 0.00000 -0.00002 -0.00002 2.14719 A56 2.20860 0.00001 0.00000 0.00004 0.00004 2.20864 A57 1.92710 0.00000 0.00000 0.00006 0.00006 1.92715 A58 2.10301 -0.00001 0.00000 -0.00009 -0.00009 2.10292 A59 2.25307 0.00000 0.00000 0.00004 0.00004 2.25311 A60 2.06650 0.00000 0.00000 0.00003 0.00003 2.06653 A61 2.08363 0.00000 0.00000 -0.00000 -0.00000 2.08363 A62 2.13305 -0.00000 0.00000 -0.00003 -0.00003 2.13303 A63 2.12338 0.00000 0.00000 0.00007 0.00007 2.12345 A64 2.09159 -0.00000 0.00000 -0.00001 -0.00001 2.09157 A65 2.06821 -0.00000 0.00000 -0.00006 -0.00006 2.06816 A66 1.99844 -0.00000 0.00000 -0.00001 -0.00001 1.99842 A67 2.12635 0.00000 0.00000 0.00002 0.00002 2.12637 A68 2.15839 0.00000 0.00000 -0.00001 -0.00001 2.15839 A69 2.11225 0.00000 0.00000 0.00002 0.00002 2.11227 A70 2.10039 0.00000 0.00000 0.00008 0.00008 2.10047 A71 2.07052 -0.00000 0.00000 -0.00010 -0.00010 2.07042 A72 2.11063 0.00000 0.00000 0.00005 0.00005 2.11068 A73 2.07655 -0.00000 0.00000 -0.00001 -0.00001 2.07654 A74 2.09600 -0.00000 0.00000 -0.00003 -0.00003 2.09597 A75 2.09357 0.00000 0.00000 0.00002 0.00002 2.09359 A76 2.09857 -0.00000 0.00000 -0.00003 -0.00003 2.09855 A77 2.09104 0.00000 0.00000 0.00001 0.00001 2.09105 A78 2.09484 -0.00000 0.00000 -0.00001 -0.00001 2.09483 A79 2.09774 0.00000 0.00000 0.00000 0.00000 2.09774 A80 2.09060 0.00000 0.00000 0.00001 0.00001 2.09061 A81 2.08686 -0.00000 0.00000 -0.00002 -0.00002 2.08684 A82 2.09677 0.00000 0.00000 0.00002 0.00002 2.09679 A83 2.09956 -0.00000 0.00000 0.00000 0.00000 2.09956 A84 3.14059 -0.00001 0.00000 -0.00014 -0.00014 3.14045 A85 3.14074 0.00002 0.00000 0.00036 0.00036 3.14110 D1 0.00889 -0.00000 0.00000 -0.00003 -0.00003 0.00886 D2 3.11633 0.00000 0.00000 0.00002 0.00002 3.11636 D3 -0.00630 0.00000 0.00000 0.00009 0.00009 -0.00621 D4 3.13222 0.00000 0.00000 0.00043 0.00043 3.13265 D5 -2.75826 0.00000 0.00000 0.00067 0.00067 -2.75758 D6 -0.67791 0.00000 0.00000 0.00066 0.00066 -0.67725 D7 1.45100 0.00000 0.00000 0.00063 0.00063 1.45163 D8 3.13921 -0.00000 0.00000 -0.00020 -0.00020 3.13901 D9 -0.00213 -0.00000 0.00000 -0.00005 -0.00005 -0.00218 D10 -1.01365 0.00000 0.00000 -0.00022 -0.00022 -1.01387 D11 1.07628 -0.00000 0.00000 -0.00022 -0.00022 1.07606 D12 3.12668 0.00000 0.00000 -0.00023 -0.00023 3.12646 D13 2.12763 0.00000 0.00000 -0.00040 -0.00040 2.12723 D14 -2.06562 -0.00000 0.00000 -0.00040 -0.00040 -2.06602 D15 -0.01522 0.00000 0.00000 -0.00041 -0.00041 -0.01562 D16 -0.00155 0.00000 0.00000 0.00006 0.00006 -0.00149 D17 -3.13792 0.00000 0.00000 0.00003 0.00003 -3.13789 D18 3.14033 0.00000 0.00000 0.00022 0.00022 3.14055 D19 0.00395 0.00000 0.00000 0.00020 0.00020 0.00415 D20 -0.00888 0.00000 0.00000 -0.00005 -0.00005 -0.00892 D21 -3.11397 0.00000 0.00000 -0.00009 -0.00009 -3.11406 D22 0.00394 -0.00000 0.00000 0.00012 0.00012 0.00406 D23 -3.13444 -0.00000 0.00000 -0.00011 -0.00011 -3.13455 D24 0.00521 0.00000 0.00000 0.00003 0.00003 0.00524 D25 -3.14032 0.00000 0.00000 0.00001 0.00001 -3.14031 D26 0.00441 -0.00000 0.00000 -0.00004 -0.00004 0.00437 D27 3.14056 0.00000 0.00000 -0.00001 -0.00001 3.14055 D28 -0.00613 0.00000 0.00000 0.00001 0.00001 -0.00613 D29 3.13948 0.00000 0.00000 0.00002 0.00002 3.13950 D30 -0.90009 -0.00000 0.00000 0.00002 0.00002 -0.90007 D31 1.28182 -0.00000 0.00000 0.00006 0.00006 1.28188 D32 -2.95843 -0.00000 0.00000 0.00006 0.00006 -2.95837 D33 -2.96793 0.00000 0.00000 -0.00001 -0.00001 -2.96793 D34 -0.78601 0.00000 0.00000 0.00003 0.00003 -0.78598 D35 1.25692 0.00000 0.00000 0.00003 0.00003 1.25695 D36 1.18689 -0.00000 0.00000 0.00003 0.00003 1.18693 D37 -2.91437 -0.00000 0.00000 0.00007 0.00007 -2.91431 D38 -0.87144 0.00000 0.00000 0.00007 0.00007 -0.87137 D39 1.14883 -0.00000 0.00000 -0.00019 -0.00019 1.14864 D40 -0.93754 0.00000 0.00000 -0.00016 -0.00016 -0.93770 D41 -3.03239 -0.00000 0.00000 -0.00016 -0.00016 -3.03255 D42 -3.08642 -0.00000 0.00000 -0.00015 -0.00015 -3.08657 D43 1.11039 0.00000 0.00000 -0.00011 -0.00011 1.11028 D44 -0.98446 -0.00000 0.00000 -0.00011 -0.00011 -0.98457 D45 -0.97507 -0.00000 0.00000 -0.00017 -0.00017 -0.97524 D46 -3.06144 0.00000 0.00000 -0.00013 -0.00013 -3.06157 D47 1.12689 0.00000 0.00000 -0.00013 -0.00013 1.12676 D48 -3.09363 0.00000 0.00000 -0.00013 -0.00013 -3.09376 D49 0.06078 0.00000 0.00000 -0.00016 -0.00016 0.06062 D50 1.13733 -0.00000 0.00000 -0.00018 -0.00018 1.13715 D51 -1.99144 -0.00000 0.00000 -0.00021 -0.00021 -1.99165 D52 -0.98355 -0.00000 0.00000 -0.00013 -0.00013 -0.98368 D53 2.17086 -0.00000 0.00000 -0.00016 -0.00016 2.17070 D54 1.12778 0.00000 0.00000 -0.00010 -0.00010 1.12768 D55 -0.98038 0.00000 0.00000 -0.00009 -0.00009 -0.98048 D56 -3.06466 -0.00000 0.00000 -0.00010 -0.00010 -3.06476 D57 -1.08708 -0.00000 0.00000 -0.00015 -0.00015 -1.08723 D58 3.08794 -0.00000 0.00000 -0.00014 -0.00014 3.08780 D59 1.00367 -0.00000 0.00000 -0.00015 -0.00015 1.00352 D60 -3.11969 0.00000 0.00000 -0.00012 -0.00012 -3.11980 D61 1.05533 -0.00000 0.00000 -0.00011 -0.00011 1.05522 D62 -1.02894 -0.00000 0.00000 -0.00012 -0.00012 -1.02905 D63 1.92204 0.00000 0.00000 0.00073 0.00073 1.92277 D64 -1.25845 0.00000 0.00000 0.00079 0.00079 -1.25767 D65 -2.16508 0.00000 0.00000 0.00077 0.00077 -2.16431 D66 0.93761 0.00000 0.00000 0.00083 0.00083 0.93843 D67 -0.11520 0.00000 0.00000 0.00072 0.00072 -0.11448 D68 2.98749 0.00000 0.00000 0.00078 0.00078 2.98827 D69 0.00986 -0.00000 0.00000 -0.00001 -0.00001 0.00985 D70 -3.13303 0.00000 0.00000 -0.00003 -0.00003 -3.13306 D71 3.13921 -0.00000 0.00000 0.00002 0.00002 3.13923 D72 -0.00368 -0.00000 0.00000 0.00000 0.00000 -0.00368 D73 3.13303 -0.00000 0.00000 0.00002 0.00002 3.13305 D74 0.00097 0.00000 0.00000 0.00002 0.00002 0.00098 D75 0.00334 0.00000 0.00000 -0.00001 -0.00001 0.00333 D76 -3.12872 0.00000 0.00000 -0.00001 -0.00001 -3.12874 D77 -3.14108 0.00000 0.00000 -0.00001 -0.00001 -3.14109 D78 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D79 0.00178 0.00000 0.00000 0.00001 0.00001 0.00179 D80 -3.13907 0.00000 0.00000 0.00001 0.00001 -3.13905 D81 -0.00119 -0.00000 0.00000 0.00001 0.00001 -0.00119 D82 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D83 3.13073 0.00000 0.00000 0.00001 0.00001 3.13074 D84 -0.00895 -0.00000 0.00000 0.00000 0.00000 -0.00894 D85 0.00290 0.00000 0.00000 -0.00014 -0.00014 0.00277 D86 -3.13527 -0.00000 0.00000 -0.00052 -0.00052 -3.13579 D87 3.14101 0.00000 0.00000 0.00011 0.00011 3.14112 D88 0.00283 -0.00000 0.00000 -0.00027 -0.00027 0.00256 D89 -3.02729 -0.00000 0.00000 -0.00451 -0.00451 -3.03180 D90 0.11535 -0.00000 0.00000 -0.00451 -0.00451 0.11084 D91 0.11794 -0.00000 0.00000 -0.00477 -0.00477 0.11317 D92 -3.02260 -0.00000 0.00000 -0.00477 -0.00477 -3.02737 D93 -3.14155 0.00000 0.00000 0.00001 0.00001 -3.14154 D94 0.00065 -0.00000 0.00000 -0.00001 -0.00001 0.00063 D95 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D96 3.14149 -0.00000 0.00000 -0.00002 -0.00002 3.14147 D97 3.14129 -0.00000 0.00000 -0.00001 -0.00001 3.14128 D98 -0.00091 0.00000 0.00000 0.00001 0.00001 -0.00091 D99 -0.00219 -0.00000 0.00000 -0.00001 -0.00001 -0.00220 D100 3.13879 0.00000 0.00000 0.00001 0.00001 3.13880 D101 -3.13576 -0.00000 0.00000 -0.00027 -0.00027 -3.13603 D102 0.01391 -0.00000 0.00000 -0.00054 -0.00054 0.01337 D103 0.00479 -0.00000 0.00000 -0.00027 -0.00027 0.00453 D104 -3.12872 -0.00000 0.00000 -0.00054 -0.00054 -3.12926 D105 3.13658 0.00000 0.00000 0.00024 0.00024 3.13682 D106 -0.00398 0.00000 0.00000 0.00024 0.00024 -0.00374 D107 -0.00399 0.00000 0.00000 0.00023 0.00023 -0.00375 D108 3.13863 0.00000 0.00000 0.00024 0.00024 3.13887 D109 -0.00246 0.00000 0.00000 0.00013 0.00013 -0.00233 D110 -3.13989 -0.00000 0.00000 -0.00004 -0.00004 -3.13993 D111 3.13119 0.00000 0.00000 0.00040 0.00040 3.13159 D112 -0.00624 0.00000 0.00000 0.00023 0.00023 -0.00601 D113 0.00086 -0.00000 0.00000 -0.00006 -0.00006 0.00080 D114 -3.13988 -0.00000 0.00000 -0.00007 -0.00007 -3.13995 D115 3.14142 -0.00000 0.00000 -0.00007 -0.00007 3.14135 D116 0.00068 -0.00000 0.00000 -0.00007 -0.00007 0.00060 D117 -0.00076 -0.00000 0.00000 0.00005 0.00005 -0.00071 D118 -3.14141 -0.00000 0.00000 -0.00004 -0.00004 -3.14146 D119 3.13668 0.00000 0.00000 0.00022 0.00022 3.13690 D120 -0.00397 -0.00000 0.00000 0.00012 0.00012 -0.00385 D121 0.00156 0.00000 0.00000 -0.00008 -0.00008 0.00147 D122 -3.14098 0.00000 0.00000 0.00001 0.00001 -3.14097 D123 -3.14089 0.00000 0.00000 -0.00007 -0.00007 -3.14096 D124 -0.00024 0.00000 0.00000 0.00002 0.00002 -0.00022 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.015885 0.001800 NO RMS Displacement 0.002384 0.001200 NO Predicted change in Energy=-5.656756D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7648 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7234 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3664 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3539 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4164 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9743 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3605 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4587 -DE/DX = 0.0 ! ! R9 R(5,21) 1.347 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2957 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3824 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3243 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3242 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3574 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1564 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5731 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5538 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5438 -DE/DX = 0.0 ! ! R19 R(11,14) 1.539 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5118 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0918 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0904 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0878 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3952 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3991 -DE/DX = 0.0 ! ! R26 R(14,35) 1.089 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0915 -DE/DX = 0.0 ! ! R28 R(14,37) 1.092 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3849 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3927 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0814 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3727 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4742 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3851 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0817 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3842 -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) 1.4048 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4041 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0792 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3858 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0829 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3874 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0817 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4039 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0828 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4023 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0829 -DE/DX = 0.0 ! ! R51 R(30,31) 1.429 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.2232 -DE/DX = 0.0 ! ! A2 A(10,4,38) 108.3801 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.5636 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.1305 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.306 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.7248 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.9427 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.9959 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.1828 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.0286 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.3702 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1339 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.2109 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.8444 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.5712 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.4842 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.2423 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.0545 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.3847 -DE/DX = 0.0 ! ! A20 A(15,11,32) 106.7988 -DE/DX = 0.0 ! ! A21 A(5,12,10) 112.3818 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.1478 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.2916 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.5018 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.3938 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.0309 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.3548 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.7696 -DE/DX = 0.0 ! ! A29 A(16,13,17) 115.8718 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.5652 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7542 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.7251 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8853 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6221 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.2272 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.2647 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.4559 -DE/DX = 0.0 ! ! A38 A(6,15,11) 126.2466 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.4427 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.4563 -DE/DX = 0.0 ! ! A41 A(13,16,19) 124.101 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.3633 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.0962 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.5383 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.3667 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.1691 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.464 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.099 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.1022 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7987 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.3512 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.4535 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.1952 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4286 -DE/DX = 0.0 ! ! A55 A(5,21,42) 123.025 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.5456 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4178 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.4882 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0938 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.4037 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.383 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.2134 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.6649 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.8384 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.4967 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.5012 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.832 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.6664 -DE/DX = 0.0 ! ! A69 A(24,26,28) 121.0241 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3481 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.6263 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9328 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.977 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.0901 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9536 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.2378 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.8082 -DE/DX = 0.0 ! ! A78 A(27,29,30) 120.0252 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.1919 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.7829 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.5672 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.137 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.2958 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9346 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9717 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.5078 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.554 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3557 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.4876 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -157.9979 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -38.8038 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 83.1723 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 179.8522 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.1251 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.0907 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 61.6536 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.1328 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 121.8813 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -118.3744 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.8952 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.0852 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.7879 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) 179.9404 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 0.2376 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.5112 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.4227 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.2325 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.5967 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.3 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.9264 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.2502 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.94 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.3511 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.88 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -51.5702 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 73.4464 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -169.5022 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -170.0501 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -45.0336 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 72.0179 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 68.006 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -166.9774 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -49.926 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 65.812 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -53.7262 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -173.7523 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -176.8474 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 63.6143 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -56.4118 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -55.8769 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -175.4151 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.5587 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.2594 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 3.4734 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 65.1538 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.1134 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.3607 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.3721 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.6112 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.1773 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.5976 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -62.2936 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 176.9178 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 57.4975 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.7516 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.4599 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9604 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.1668 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -72.059 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -124.0059 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.7682 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.5591 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.2151 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.5645 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.5111 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.8647 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2109 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.5103 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.0564 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1906 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.2633 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.971 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.0719 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1025 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8546 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0681 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9587 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.3782 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.5123 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.1584 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.6676 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.9729 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.1469 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -173.7095 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 6.3508 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 6.484 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -173.4557 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9972 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0363 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0404 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.9931 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9818 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.052 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1262 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.84 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.6811 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.766 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.2594 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.2935 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.7266 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.2143 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.215 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.8441 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.1337 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9046 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.4267 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.3441 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0457 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9056 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.986 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.0346 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0409 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9924 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.731 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.2205 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0845 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9641 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9639 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0125 -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 0.287149D+01 0.729860D+01 0.243455D+02 x -0.187052D+01 -0.475439D+01 -0.158589D+02 y -0.124958D+01 -0.317610D+01 -0.105943D+02 z 0.178470D+01 0.453626D+01 0.151313D+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 0.376471D+03 0.557872D+02 0.620717D+02 aniso 0.233003D+03 0.345275D+02 0.384170D+02 xx 0.504295D+03 0.747288D+02 0.831470D+02 yx 0.371009D+02 0.549778D+01 0.611710D+01 yy 0.272637D+03 0.404006D+02 0.449517D+02 zx -0.324978D+02 -0.481568D+01 -0.535816D+01 zy -0.426170D+02 -0.631518D+01 -0.702659D+01 zz 0.352481D+03 0.522324D+02 0.581163D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.74394514 -1.00672609 3.50645849 9 -2.44667930 0.79371763 7.38121148 9 -11.14202741 -0.79027313 8.08035138 8 -3.00740526 -0.31327305 -0.65003660 7 -2.79696049 4.74328296 1.71867360 7 2.78503571 -2.03141554 -0.81564048 7 -3.97248015 4.93506117 -0.55988395 7 -5.13015113 8.16078617 1.97434236 7 9.84480847 -2.62046145 -13.36936248 6 -2.35145789 0.03735052 1.92127461 6 -0.44684635 -2.12749544 2.64469528 6 -1.06710071 2.65948010 2.23262547 6 -4.72137066 -0.16499479 3.61064166 6 -1.48211748 -4.74778412 1.92298243 6 2.16173708 -1.76577255 1.53733364 6 -4.67628157 0.20237233 6.22106070 6 -7.07593225 -0.76980191 2.57109419 6 5.33276486 -1.63550815 -1.23551153 6 -6.77973196 0.01005689 7.76637364 6 -9.24989856 -0.98722880 4.03854683 6 -3.51938352 6.68617605 3.19615362 6 6.69128327 -1.05445589 0.89650183 6 -9.05333516 -0.58961825 6.61633487 6 6.33177578 -1.85330350 -3.82691805 6 -5.35219067 7.00758558 -0.30613242 6 8.93485829 -1.72537910 -4.33215695 6 4.66262518 -2.19536656 -5.86089597 6 9.84584953 -1.92017019 -6.77964282 6 5.55535950 -2.39431061 -8.31796561 6 8.15780241 -2.25638851 -8.79850672 6 9.08916080 -2.45856008 -11.32521757 1 -0.23956108 -2.05207229 4.69598909 1 0.49976369 2.78241572 0.90004700 1 -0.34666918 2.91985577 4.14029094 1 -1.67600383 -4.91097242 -0.11918210 1 -3.32219299 -5.07258351 2.79640743 1 -0.18735354 -6.21369139 2.58126535 1 -3.61328269 1.29177310 -1.31861376 1 -7.18421333 -1.09166854 0.55598906 1 -6.64075582 0.31834466 9.78234283 1 -11.05733927 -1.45775880 3.20522591 1 -2.83438434 6.95027810 5.09850403 1 8.68020442 -0.65433170 1.08313464 1 -6.54014128 7.69995713 -1.81222433 1 10.27407194 -1.48525347 -2.80357207 1 2.65565444 -2.30116348 -5.48794651 1 11.85746052 -1.82132983 -7.14141408 1 4.24744256 -2.65481086 -9.87024517 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.287149D+01 0.729860D+01 0.243455D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.287149D+01 0.729860D+01 0.243455D+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 0.376471D+03 0.557872D+02 0.620717D+02 aniso 0.233003D+03 0.345275D+02 0.384170D+02 xx 0.401665D+03 0.595206D+02 0.662256D+02 yx -0.995688D+01 -0.147546D+01 -0.164167D+01 yy 0.255565D+03 0.378708D+02 0.421370D+02 zx -0.711942D+02 -0.105499D+02 -0.117383D+02 zy 0.268727D+02 0.398213D+01 0.443071D+01 zz 0.472183D+03 0.699703D+02 0.778525D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\21-Jun-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Ge nChk RB3LYP/6-311++G(d,p) Freq\\gaussian input\\0,1\S,0.7378568389,-1. 7168505051,2.5567297459\F,-3.5737301013,-1.10243837,1.7670337394\F,-7. 0654412066,-1.1993516208,-1.365175685\O,-0.9219269197,0.2814886303,-1. 322624826\N,-2.1240118179,2.0798729326,0.6934033868\N,1.5571916378,-1. 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Mortman Job cpu time: 0 days 22 hours 13 minutes 51.4 seconds. Elapsed time: 0 days 5 hours 33 minutes 45.5 seconds. File lengths (MBytes): RWF= 2762 Int= 0 D2E= 0 Chk= 68 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 21 15:34:32 2023.