Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9876. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\to berry\to be rry.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.64524 -0.70377 0.67004 C -0.66306 0.75804 0.62788 C -1.81847 1.40898 0.01934 C -2.85739 0.69167 -0.46986 C -2.83816 -0.75687 -0.42953 C -1.78093 -1.418 0.09858 C 0.50099 -1.36185 1.03953 C 0.46191 1.46687 0.95942 H -1.81538 2.49854 -0.00989 H -3.72961 1.17495 -0.90892 H -3.69679 -1.28691 -0.84046 H -1.74875 -2.50706 0.12943 S 1.81016 -0.00994 -0.37607 O 1.41555 -0.0745 -1.74224 O 3.12328 0.01388 0.17772 H 0.56311 2.51569 0.70583 H 1.17735 1.16558 1.7179 H 1.19124 -1.00569 1.79934 H 0.62775 -2.42158 0.84761 Add virtual bond connecting atoms S13 and C7 Dist= 4.45D+00. Add virtual bond connecting atoms S13 and C8 Dist= 4.54D+00. Add virtual bond connecting atoms S13 and H17 Dist= 4.69D+00. Add virtual bond connecting atoms S13 and H18 Dist= 4.67D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4625 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4582 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3724 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4591 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3704 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.354 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.09 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4492 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.09 calculate D2E/DX2 analytically ! ! R13 R(7,13) 2.3549 calculate D2E/DX2 analytically ! ! R14 R(7,18) 1.0866 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.0844 calculate D2E/DX2 analytically ! ! R16 R(8,13) 2.4046 calculate D2E/DX2 analytically ! ! R17 R(8,16) 1.0838 calculate D2E/DX2 analytically ! ! R18 R(8,17) 1.0853 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.4235 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.4253 calculate D2E/DX2 analytically ! ! R21 R(13,17) 2.4833 calculate D2E/DX2 analytically ! ! R22 R(13,18) 2.4712 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9542 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8161 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.4067 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.8766 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.0018 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3456 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4629 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.0585 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4719 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6174 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6594 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7226 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6109 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.73 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6586 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.449 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.0839 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4602 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 91.5585 calculate D2E/DX2 analytically ! ! A20 A(1,7,18) 124.1708 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 121.238 calculate D2E/DX2 analytically ! ! A22 A(13,7,19) 112.9328 calculate D2E/DX2 analytically ! ! A23 A(18,7,19) 111.7051 calculate D2E/DX2 analytically ! ! A24 A(2,8,13) 90.4722 calculate D2E/DX2 analytically ! ! A25 A(2,8,16) 121.3731 calculate D2E/DX2 analytically ! ! A26 A(2,8,17) 124.5153 calculate D2E/DX2 analytically ! ! A27 A(13,8,16) 114.3329 calculate D2E/DX2 analytically ! ! A28 A(16,8,17) 111.7547 calculate D2E/DX2 analytically ! ! A29 A(7,13,8) 72.9634 calculate D2E/DX2 analytically ! ! A30 A(7,13,14) 113.377 calculate D2E/DX2 analytically ! ! A31 A(7,13,15) 106.7509 calculate D2E/DX2 analytically ! ! A32 A(7,13,17) 67.865 calculate D2E/DX2 analytically ! ! A33 A(8,13,14) 113.9189 calculate D2E/DX2 analytically ! ! A34 A(8,13,15) 106.888 calculate D2E/DX2 analytically ! ! A35 A(8,13,18) 67.5512 calculate D2E/DX2 analytically ! ! A36 A(14,13,15) 128.9792 calculate D2E/DX2 analytically ! ! A37 A(14,13,17) 139.4716 calculate D2E/DX2 analytically ! ! A38 A(14,13,18) 139.2135 calculate D2E/DX2 analytically ! ! A39 A(15,13,17) 84.217 calculate D2E/DX2 analytically ! ! A40 A(15,13,18) 83.9987 calculate D2E/DX2 analytically ! ! A41 A(17,13,18) 52.0223 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.1531 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.8943 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.914 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.1334 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4867 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.4577 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0761 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.8682 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) -46.4204 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,18) 36.2366 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -164.6102 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) 122.9785 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,18) -154.3645 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 4.7888 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.2612 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.6735 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.1678 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.767 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,13) 45.3309 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,16) 164.5163 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) -34.3714 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,13) -124.3642 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,16) -5.1788 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) 155.9335 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.3873 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.8982 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.5887 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1258 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0235 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7174 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.749 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0081 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4341 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5516 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.8354 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1789 calculate D2E/DX2 analytically ! ! D37 D(1,7,13,8) 50.7052 calculate D2E/DX2 analytically ! ! D38 D(1,7,13,14) -58.5341 calculate D2E/DX2 analytically ! ! D39 D(1,7,13,15) 153.7121 calculate D2E/DX2 analytically ! ! D40 D(1,7,13,17) 77.3644 calculate D2E/DX2 analytically ! ! D41 D(19,7,13,8) 175.7922 calculate D2E/DX2 analytically ! ! D42 D(19,7,13,14) 66.5529 calculate D2E/DX2 analytically ! ! D43 D(19,7,13,15) -81.2009 calculate D2E/DX2 analytically ! ! D44 D(19,7,13,17) -157.5485 calculate D2E/DX2 analytically ! ! D45 D(2,8,13,7) -50.7064 calculate D2E/DX2 analytically ! ! D46 D(2,8,13,14) 57.8396 calculate D2E/DX2 analytically ! ! D47 D(2,8,13,15) -153.5326 calculate D2E/DX2 analytically ! ! D48 D(2,8,13,18) -77.6351 calculate D2E/DX2 analytically ! ! D49 D(16,8,13,7) -175.8139 calculate D2E/DX2 analytically ! ! D50 D(16,8,13,14) -67.2679 calculate D2E/DX2 analytically ! ! D51 D(16,8,13,15) 81.3599 calculate D2E/DX2 analytically ! ! D52 D(16,8,13,18) 157.2574 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.645242 -0.703770 0.670041 2 6 0 -0.663058 0.758042 0.627882 3 6 0 -1.818466 1.408980 0.019339 4 6 0 -2.857388 0.691665 -0.469856 5 6 0 -2.838161 -0.756866 -0.429527 6 6 0 -1.780927 -1.418002 0.098584 7 6 0 0.500990 -1.361853 1.039526 8 6 0 0.461914 1.466873 0.959420 9 1 0 -1.815380 2.498540 -0.009893 10 1 0 -3.729609 1.174952 -0.908919 11 1 0 -3.696793 -1.286906 -0.840462 12 1 0 -1.748745 -2.507061 0.129431 13 16 0 1.810156 -0.009940 -0.376068 14 8 0 1.415548 -0.074495 -1.742240 15 8 0 3.123281 0.013883 0.177715 16 1 0 0.563106 2.515685 0.705826 17 1 0 1.177346 1.165577 1.717904 18 1 0 1.191235 -1.005691 1.799340 19 1 0 0.627753 -2.421576 0.847611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462528 0.000000 3 C 2.502715 1.459114 0.000000 4 C 2.853103 2.454490 1.353961 0.000000 5 C 2.453724 2.853793 2.435600 1.449220 0.000000 6 C 1.458242 2.502989 2.828342 2.435690 1.354159 7 C 1.372385 2.453245 3.754753 4.215907 3.697845 8 C 2.453819 1.370373 2.467233 3.696152 4.214817 9 H 3.476539 2.182644 1.089956 2.135918 3.438000 10 H 3.941577 3.455330 2.137498 1.089547 2.180921 11 H 3.454509 3.942258 3.396347 2.180984 1.089522 12 H 2.182163 3.476790 3.918209 3.438035 2.135988 13 S 2.757666 2.777499 3.916194 4.720912 4.708249 14 O 3.234493 3.260552 3.970227 4.523709 4.503653 15 O 3.867709 3.884943 5.137338 6.053688 6.041654 16 H 3.438935 2.144496 2.714396 4.050809 4.854610 17 H 2.813237 2.177457 3.452428 4.614105 4.942827 18 H 2.176952 2.814511 4.249393 4.941823 4.611485 19 H 2.145438 3.438669 4.619868 4.855327 4.051531 6 7 8 9 10 6 C 0.000000 7 C 2.468941 0.000000 8 C 3.754181 2.830130 0.000000 9 H 3.918195 4.622714 2.681412 0.000000 10 H 3.396444 5.303752 4.598345 2.494876 0.000000 11 H 2.137647 4.600147 5.302614 4.308034 2.463028 12 H 1.089971 2.683483 4.622558 5.007983 4.308040 13 S 3.886362 2.354887 2.404633 4.423920 5.690070 14 O 3.925697 3.198739 3.253337 4.478887 5.359868 15 O 5.109580 3.084117 3.131312 5.531644 7.034981 16 H 4.619213 3.892366 1.083770 2.483897 4.778323 17 H 4.248348 2.702879 1.085320 3.703847 5.565833 18 H 3.449104 1.086557 2.711263 4.959102 6.025328 19 H 2.714764 1.084395 3.893590 5.559834 5.916673 11 12 13 14 15 11 H 0.000000 12 H 2.494867 0.000000 13 S 5.672106 4.376862 0.000000 14 O 5.330964 4.408319 1.423485 0.000000 15 O 7.017275 5.485811 1.425321 2.571068 0.000000 16 H 5.915864 5.559214 3.017351 3.664521 3.618344 17 H 6.026370 4.957169 2.483346 3.683357 2.735917 18 H 5.562414 3.699485 2.471231 3.668819 2.720662 19 H 4.778992 2.484116 2.951517 3.582839 3.550758 16 17 18 19 16 H 0.000000 17 H 1.795657 0.000000 18 H 3.740375 2.172839 0.000000 19 H 4.939719 3.731907 1.796672 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.645242 -0.703770 -0.670041 2 6 0 0.663058 0.758042 -0.627882 3 6 0 1.818466 1.408980 -0.019339 4 6 0 2.857388 0.691665 0.469856 5 6 0 2.838161 -0.756866 0.429527 6 6 0 1.780927 -1.418002 -0.098584 7 6 0 -0.500990 -1.361853 -1.039526 8 6 0 -0.461914 1.466873 -0.959420 9 1 0 1.815380 2.498540 0.009893 10 1 0 3.729609 1.174952 0.908919 11 1 0 3.696793 -1.286906 0.840462 12 1 0 1.748745 -2.507061 -0.129431 13 16 0 -1.810156 -0.009940 0.376068 14 8 0 -1.415548 -0.074495 1.742240 15 8 0 -3.123281 0.013883 -0.177715 16 1 0 -0.563106 2.515685 -0.705826 17 1 0 -1.177346 1.165577 -1.717904 18 1 0 -1.191235 -1.005691 -1.799340 19 1 0 -0.627753 -2.421576 -0.847611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9947831 0.7017850 0.6557665 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6599911913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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. SCF Done: E(RPM6) = 0.398291753061E-02 A.U. after 21 cycles NFock= 20 Conv=0.77D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=6.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.64D-03 Max=2.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.10D-04 Max=4.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.00D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.50D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.14D-06 Max=6.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.45D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=9.13D-08 Max=7.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.48D-08 Max=2.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.13D-09 Max=4.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17865 -1.10932 -1.09210 -1.03191 -0.99789 Alpha occ. eigenvalues -- -0.91078 -0.85853 -0.78204 -0.73671 -0.73090 Alpha occ. eigenvalues -- -0.64105 -0.62021 -0.60174 -0.55436 -0.55227 Alpha occ. eigenvalues -- -0.54161 -0.53739 -0.53257 -0.52148 -0.51165 Alpha occ. eigenvalues -- -0.48210 -0.46672 -0.44328 -0.43448 -0.43113 Alpha occ. eigenvalues -- -0.41510 -0.39990 -0.33154 -0.32764 Alpha virt. eigenvalues -- -0.05413 -0.01536 0.01675 0.02765 0.04557 Alpha virt. eigenvalues -- 0.08187 0.10261 0.13014 0.13371 0.14766 Alpha virt. eigenvalues -- 0.15918 0.17026 0.17634 0.18369 0.19669 Alpha virt. eigenvalues -- 0.19756 0.20212 0.20417 0.20818 0.21380 Alpha virt. eigenvalues -- 0.21499 0.21515 0.22065 0.29083 0.29469 Alpha virt. eigenvalues -- 0.30236 0.30415 0.33893 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946449 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.947286 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172387 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125570 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124444 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172991 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412372 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.407184 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844445 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849679 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849738 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844306 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.679177 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.639302 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.668277 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834465 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.824734 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823343 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.833850 Mulliken charges: 1 1 C 0.053551 2 C 0.052714 3 C -0.172387 4 C -0.125570 5 C -0.124444 6 C -0.172991 7 C -0.412372 8 C -0.407184 9 H 0.155555 10 H 0.150321 11 H 0.150262 12 H 0.155694 13 S 1.320823 14 O -0.639302 15 O -0.668277 16 H 0.165535 17 H 0.175266 18 H 0.176657 19 H 0.166150 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053551 2 C 0.052714 3 C -0.016832 4 C 0.024751 5 C 0.025818 6 C -0.017297 7 C -0.069566 8 C -0.066383 13 S 1.320823 14 O -0.639302 15 O -0.668277 APT charges: 1 1 C 0.053551 2 C 0.052714 3 C -0.172387 4 C -0.125570 5 C -0.124444 6 C -0.172991 7 C -0.412372 8 C -0.407184 9 H 0.155555 10 H 0.150321 11 H 0.150262 12 H 0.155694 13 S 1.320823 14 O -0.639302 15 O -0.668277 16 H 0.165535 17 H 0.175266 18 H 0.176657 19 H 0.166150 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053551 2 C 0.052714 3 C -0.016832 4 C 0.024751 5 C 0.025818 6 C -0.017297 7 C -0.069566 8 C -0.066383 13 S 1.320823 14 O -0.639302 15 O -0.668277 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2439 Y= 0.0980 Z= -1.9446 Tot= 3.7834 N-N= 3.376599911913D+02 E-N=-6.034220982339D+02 KE=-3.433981575264D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 129.246 -1.192 82.173 28.637 -0.299 56.507 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067197 0.000024082 -0.000030578 2 6 0.000009948 -0.000024769 0.000004979 3 6 0.000013705 0.000036989 0.000001285 4 6 0.000012327 -0.000040887 0.000002245 5 6 0.000003581 0.000050036 0.000005983 6 6 0.000035533 -0.000023941 0.000017845 7 6 -0.001457714 -0.001552135 0.001658773 8 6 -0.000814820 0.000853294 0.000871718 9 1 -0.000009548 -0.000017462 -0.000001984 10 1 -0.000005707 0.000004009 0.000002195 11 1 -0.000004199 -0.000007437 -0.000008727 12 1 -0.000010609 0.000009636 -0.000003997 13 16 0.002302083 0.000647524 -0.002406627 14 8 -0.000014442 -0.000002366 -0.000036764 15 8 0.000036423 0.000006726 0.000019943 16 1 0.000006688 0.000014388 -0.000020729 17 1 -0.000021843 0.000020126 -0.000038721 18 1 -0.000011192 -0.000014851 -0.000039655 19 1 -0.000003016 0.000017037 0.000002815 ------------------------------------------------------------------- Cartesian Forces: Max 0.002406627 RMS 0.000606580 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001954014 RMS 0.000244714 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03410 0.00573 0.00638 0.00724 0.00838 Eigenvalues --- 0.00859 0.01074 0.01490 0.01577 0.01631 Eigenvalues --- 0.01790 0.01983 0.02077 0.02231 0.02315 Eigenvalues --- 0.02559 0.02863 0.03016 0.03251 0.03554 Eigenvalues --- 0.03664 0.04459 0.06586 0.07906 0.10315 Eigenvalues --- 0.10418 0.10920 0.11043 0.11051 0.11566 Eigenvalues --- 0.14776 0.14890 0.15929 0.22758 0.23417 Eigenvalues --- 0.25930 0.26184 0.26938 0.27085 0.27513 Eigenvalues --- 0.27983 0.30439 0.36063 0.38820 0.42587 Eigenvalues --- 0.49810 0.52372 0.56338 0.60243 0.63992 Eigenvalues --- 0.70539 Eigenvectors required to have negative eigenvalues: R13 R16 D10 D21 D13 1 0.52580 0.52551 -0.29873 0.29374 -0.24492 D24 R21 R22 A29 R3 1 0.24211 0.12014 0.11709 -0.10637 -0.09183 RFO step: Lambda0=1.393440893D-04 Lambda=-9.34032104D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01390121 RMS(Int)= 0.00014588 Iteration 2 RMS(Cart)= 0.00013301 RMS(Int)= 0.00005539 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76378 0.00025 0.00000 -0.00520 -0.00519 2.75859 R2 2.75568 -0.00003 0.00000 -0.00187 -0.00188 2.75380 R3 2.59343 0.00015 0.00000 0.00383 0.00380 2.59723 R4 2.75733 -0.00001 0.00000 -0.00337 -0.00337 2.75396 R5 2.58963 0.00016 0.00000 0.00726 0.00731 2.59694 R6 2.55862 0.00001 0.00000 0.00178 0.00179 2.56041 R7 2.05972 -0.00002 0.00000 -0.00013 -0.00013 2.05959 R8 2.73863 -0.00001 0.00000 -0.00235 -0.00234 2.73629 R9 2.05894 0.00001 0.00000 -0.00002 -0.00002 2.05893 R10 2.55899 0.00001 0.00000 0.00144 0.00144 2.56043 R11 2.05890 0.00001 0.00000 0.00001 0.00001 2.05891 R12 2.05975 -0.00001 0.00000 -0.00015 -0.00015 2.05959 R13 4.45009 0.00195 0.00000 0.02081 0.02080 4.47089 R14 2.05330 -0.00009 0.00000 -0.00115 -0.00117 2.05213 R15 2.04921 -0.00002 0.00000 -0.00069 -0.00069 2.04852 R16 4.54410 0.00108 0.00000 -0.07016 -0.07027 4.47383 R17 2.04803 0.00002 0.00000 0.00038 0.00038 2.04841 R18 2.05096 -0.00006 0.00000 0.00096 0.00105 2.05201 R19 2.69000 0.00004 0.00000 0.00092 0.00092 2.69092 R20 2.69347 0.00004 0.00000 0.00080 0.00080 2.69427 R21 4.69284 0.00026 0.00000 -0.00797 -0.00793 4.68491 R22 4.66995 0.00050 0.00000 0.01369 0.01371 4.68366 A1 2.05869 0.00000 0.00000 0.00051 0.00053 2.05922 A2 2.09119 -0.00001 0.00000 -0.00038 -0.00045 2.09073 A3 2.11895 0.00002 0.00000 -0.00033 -0.00028 2.11867 A4 2.05733 -0.00003 0.00000 0.00171 0.00169 2.05903 A5 2.09443 0.00007 0.00000 -0.00333 -0.00333 2.09109 A6 2.11788 -0.00002 0.00000 0.00067 0.00067 2.11855 A7 2.11993 -0.00001 0.00000 -0.00090 -0.00090 2.11903 A8 2.04306 0.00002 0.00000 0.00146 0.00146 2.04451 A9 2.12008 0.00000 0.00000 -0.00057 -0.00057 2.11951 A10 2.10517 0.00004 0.00000 -0.00039 -0.00038 2.10479 A11 2.12336 -0.00002 0.00000 -0.00064 -0.00064 2.12272 A12 2.05465 -0.00002 0.00000 0.00103 0.00102 2.05567 A13 2.10506 0.00003 0.00000 -0.00031 -0.00032 2.10474 A14 2.05478 -0.00001 0.00000 0.00092 0.00092 2.05569 A15 2.12334 -0.00002 0.00000 -0.00060 -0.00060 2.12274 A16 2.11968 -0.00002 0.00000 -0.00067 -0.00069 2.11900 A17 2.04350 0.00002 0.00000 0.00105 0.00106 2.04456 A18 2.11988 0.00000 0.00000 -0.00039 -0.00038 2.11950 A19 1.59800 0.00022 0.00000 -0.00286 -0.00282 1.59517 A20 2.16719 0.00009 0.00000 -0.00053 -0.00057 2.16662 A21 2.11600 0.00004 0.00000 -0.00096 -0.00091 2.11509 A22 1.97105 0.00001 0.00000 0.00645 0.00640 1.97745 A23 1.94962 0.00000 0.00000 0.00121 0.00120 1.95082 A24 1.57904 0.00034 0.00000 0.01516 0.01527 1.59431 A25 2.11836 0.00004 0.00000 -0.00304 -0.00305 2.11531 A26 2.17320 0.00005 0.00000 -0.00581 -0.00607 2.16713 A27 1.99548 -0.00018 0.00000 -0.01843 -0.01844 1.97704 A28 1.95049 -0.00004 0.00000 0.00048 0.00033 1.95082 A29 1.27345 -0.00035 0.00000 0.00619 0.00606 1.27951 A30 1.97880 0.00002 0.00000 0.00377 0.00382 1.98262 A31 1.86315 0.00009 0.00000 0.00681 0.00680 1.86995 A32 1.18447 -0.00020 0.00000 0.00260 0.00274 1.18721 A33 1.98826 0.00002 0.00000 -0.00653 -0.00650 1.98176 A34 1.86555 0.00008 0.00000 0.00427 0.00423 1.86978 A35 1.17899 -0.00017 0.00000 0.00809 0.00797 1.18697 A36 2.25111 -0.00001 0.00000 -0.00735 -0.00741 2.24370 A37 2.43424 -0.00005 0.00000 -0.00348 -0.00362 2.43062 A38 2.42973 -0.00010 0.00000 0.00195 0.00199 2.43173 A39 1.46986 0.00009 0.00000 0.00416 0.00418 1.47404 A40 1.46605 0.00013 0.00000 0.00806 0.00805 1.47410 A41 0.90796 -0.00002 0.00000 0.00465 0.00482 0.91278 D1 0.00267 0.00001 0.00000 -0.00317 -0.00318 -0.00051 D2 -2.96521 -0.00008 0.00000 0.00283 0.00280 -2.96242 D3 2.96556 0.00008 0.00000 -0.00443 -0.00440 2.96116 D4 -0.00233 -0.00001 0.00000 0.00157 0.00157 -0.00075 D5 -0.02595 0.00002 0.00000 0.00088 0.00088 -0.02506 D6 3.13213 0.00002 0.00000 0.00158 0.00159 3.13371 D7 -2.98584 -0.00005 0.00000 0.00216 0.00214 -2.98370 D8 0.17223 -0.00005 0.00000 0.00286 0.00285 0.17508 D9 -0.81019 0.00014 0.00000 0.01764 0.01756 -0.79263 D10 0.63245 -0.00049 0.00000 0.01283 0.01279 0.64524 D11 -2.87299 -0.00004 0.00000 0.01210 0.01205 -2.86094 D12 2.14638 0.00020 0.00000 0.01643 0.01638 2.16276 D13 -2.69417 -0.00042 0.00000 0.01161 0.01161 -2.68256 D14 0.08358 0.00003 0.00000 0.01089 0.01087 0.09445 D15 0.02201 -0.00003 0.00000 0.00375 0.00375 0.02576 D16 -3.13589 -0.00003 0.00000 0.00280 0.00280 -3.13310 D17 2.98744 0.00007 0.00000 -0.00275 -0.00275 2.98469 D18 -0.17047 0.00007 0.00000 -0.00370 -0.00369 -0.17416 D19 0.79117 0.00009 0.00000 0.00172 0.00170 0.79288 D20 2.87135 0.00012 0.00000 -0.01120 -0.01119 2.86016 D21 -0.59989 0.00029 0.00000 -0.04371 -0.04363 -0.64352 D22 -2.17056 -0.00001 0.00000 0.00785 0.00781 -2.16276 D23 -0.09039 0.00002 0.00000 -0.00508 -0.00509 -0.09548 D24 2.72155 0.00019 0.00000 -0.03759 -0.03752 2.68403 D25 -0.02421 0.00003 0.00000 -0.00187 -0.00186 -0.02608 D26 3.12236 0.00001 0.00000 -0.00176 -0.00176 3.12060 D27 3.13441 0.00003 0.00000 -0.00090 -0.00089 3.13352 D28 -0.00220 0.00001 0.00000 -0.00079 -0.00079 -0.00299 D29 0.00041 0.00000 0.00000 -0.00059 -0.00059 -0.00018 D30 -3.13666 -0.00001 0.00000 -0.00019 -0.00020 -3.13686 D31 3.13721 0.00002 0.00000 -0.00069 -0.00069 3.13652 D32 0.00014 0.00001 0.00000 -0.00030 -0.00030 -0.00016 D33 0.02503 -0.00003 0.00000 0.00104 0.00104 0.02607 D34 -3.13377 -0.00002 0.00000 0.00032 0.00032 -3.13345 D35 -3.12127 -0.00001 0.00000 0.00064 0.00064 -3.12063 D36 0.00312 -0.00001 0.00000 -0.00009 -0.00009 0.00304 D37 0.88497 -0.00019 0.00000 -0.00546 -0.00549 0.87949 D38 -1.02161 -0.00009 0.00000 0.00023 0.00018 -1.02143 D39 2.68278 -0.00021 0.00000 -0.00108 -0.00111 2.68167 D40 1.35026 -0.00019 0.00000 -0.00359 -0.00374 1.34653 D41 3.06815 -0.00003 0.00000 -0.00595 -0.00593 3.06223 D42 1.16157 0.00007 0.00000 -0.00026 -0.00026 1.16131 D43 -1.41722 -0.00005 0.00000 -0.00156 -0.00155 -1.41878 D44 -2.74974 -0.00003 0.00000 -0.00408 -0.00418 -2.75392 D45 -0.88499 0.00022 0.00000 0.00540 0.00535 -0.87964 D46 1.00949 0.00012 0.00000 0.01298 0.01287 1.02236 D47 -2.67965 0.00023 0.00000 -0.00236 -0.00240 -2.68205 D48 -1.35499 0.00026 0.00000 0.00821 0.00812 -1.34687 D49 -3.06853 0.00005 0.00000 0.00646 0.00651 -3.06202 D50 -1.17405 -0.00006 0.00000 0.01403 0.01403 -1.16002 D51 1.42000 0.00005 0.00000 -0.00131 -0.00125 1.41875 D52 2.74466 0.00009 0.00000 0.00926 0.00928 2.75394 Item Value Threshold Converged? Maximum Force 0.001954 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.071535 0.001800 NO RMS Displacement 0.013894 0.001200 NO Predicted change in Energy= 2.286566D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.649192 -0.708492 0.669906 2 6 0 -0.662074 0.750482 0.623097 3 6 0 -1.812859 1.404727 0.013613 4 6 0 -2.857340 0.689932 -0.470026 5 6 0 -2.844686 -0.757237 -0.423164 6 6 0 -1.788023 -1.420850 0.104943 7 6 0 0.498316 -1.369788 1.037157 8 6 0 0.472756 1.454467 0.947296 9 1 0 -1.804657 2.494021 -0.021445 10 1 0 -3.727981 1.176223 -0.908886 11 1 0 -3.706501 -1.286048 -0.829009 12 1 0 -1.760714 -2.509822 0.140373 13 16 0 1.811577 0.009814 -0.366228 14 8 0 1.423872 -0.036640 -1.735618 15 8 0 3.126299 0.039208 0.184582 16 1 0 0.580787 2.499434 0.680155 17 1 0 1.167039 1.165077 1.730465 18 1 0 1.186339 -1.018607 1.800411 19 1 0 0.624602 -2.427865 0.838031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459782 0.000000 3 C 2.500108 1.457331 0.000000 4 C 2.851483 2.453115 1.354909 0.000000 5 C 2.453034 2.851609 2.435062 1.447983 0.000000 6 C 1.457249 2.500186 2.827162 2.435042 1.354923 7 C 1.374394 2.452243 3.753279 4.215978 3.699111 8 C 2.452367 1.374241 2.469468 3.699034 4.216066 9 H 3.474069 2.181939 1.089889 2.136376 3.437109 10 H 3.940010 3.453695 2.137969 1.089538 2.180459 11 H 3.453615 3.940127 3.396493 2.180469 1.089530 12 H 2.181897 3.474135 3.916948 3.437092 2.136381 13 S 2.764945 2.765195 3.902127 4.719334 4.719364 14 O 3.245847 3.245654 3.951427 4.523096 4.523537 15 O 3.879294 3.879430 5.127295 6.054410 6.054448 16 H 3.435658 2.146344 2.715180 4.051904 4.853564 17 H 2.816689 2.178028 3.447434 4.611241 4.942403 18 H 2.177932 2.816448 4.249751 4.942199 4.611049 19 H 2.146406 3.435640 4.616237 4.853410 4.051861 6 7 8 9 10 6 C 0.000000 7 C 2.469611 0.000000 8 C 3.753415 2.825799 0.000000 9 H 3.916946 4.620967 2.684351 0.000000 10 H 3.396480 5.303852 4.600980 2.494658 0.000000 11 H 2.137988 4.601094 5.303948 4.307911 2.463661 12 H 1.089890 2.684607 4.621158 5.006651 4.307901 13 S 3.902041 2.365892 2.367447 4.400830 5.686975 14 O 3.952211 3.212821 3.213417 4.445901 5.356875 15 O 5.127248 3.101362 3.102576 5.512066 7.033465 16 H 4.616358 3.886532 1.083971 2.486486 4.779270 17 H 4.249909 2.711716 1.085877 3.696789 5.561251 18 H 3.447208 1.085938 2.711660 4.960219 6.025622 19 H 2.715190 1.084032 3.886836 5.555624 5.914909 11 12 13 14 15 11 H 0.000000 12 H 2.494676 0.000000 13 S 5.687055 4.400735 0.000000 14 O 5.357581 4.447196 1.423974 0.000000 15 O 7.033549 5.512023 1.425746 2.567329 0.000000 16 H 5.915090 5.555775 2.967822 3.602558 3.574624 17 H 6.025803 4.960343 2.479150 3.677474 2.737889 18 H 5.561048 3.696562 2.478487 3.677524 2.737393 19 H 4.779249 2.486599 2.966720 3.602840 3.573784 16 17 18 19 16 H 0.000000 17 H 1.796483 0.000000 18 H 3.741428 2.184889 0.000000 19 H 4.930023 3.741645 1.796589 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655830 -0.729895 -0.645327 2 6 0 0.655885 0.729887 -0.645507 3 6 0 1.801424 1.413499 -0.058798 4 6 0 2.852624 0.723848 0.446315 5 6 0 2.852695 -0.724134 0.446062 6 6 0 1.801432 -1.413663 -0.059125 7 6 0 -0.486143 -1.412728 -0.989705 8 6 0 -0.485416 1.413071 -0.990804 9 1 0 1.783645 2.503243 -0.058801 10 1 0 3.719352 1.231646 0.868236 11 1 0 3.719521 -1.232015 0.867661 12 1 0 1.783698 -2.503409 -0.059461 13 16 0 -1.810206 -0.000261 0.370163 14 8 0 -1.420821 0.000796 1.739863 15 8 0 -3.125652 -0.000167 -0.179702 16 1 0 -0.602411 2.465107 -0.757296 17 1 0 -1.177853 1.092532 -1.763406 18 1 0 -1.177953 -1.092357 -1.763023 19 1 0 -0.602902 -2.464916 -0.756480 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0060286 0.7013373 0.6547914 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7353011036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\to berry\to berry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999839 0.017715 0.000064 -0.002832 Ang= 2.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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. SCF Done: E(RPM6) = 0.400153591391E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000150295 0.000136729 -0.000070457 2 6 -0.000262725 -0.000159194 -0.000078146 3 6 0.000074477 -0.000002127 0.000071606 4 6 -0.000038990 -0.000074563 -0.000015093 5 6 -0.000032810 0.000073312 -0.000016090 6 6 0.000061534 0.000002905 0.000047278 7 6 0.000197522 -0.000025832 -0.000027031 8 6 0.000337629 -0.000001516 -0.000117473 9 1 0.000000066 -0.000000549 -0.000001612 10 1 0.000002414 -0.000000919 -0.000001304 11 1 0.000000794 0.000000358 -0.000001097 12 1 0.000001114 0.000001206 -0.000000983 13 16 -0.000124559 0.000045884 0.000113921 14 8 0.000008317 -0.000016333 -0.000006287 15 8 0.000007298 -0.000009486 -0.000001057 16 1 -0.000028979 0.000035513 0.000025024 17 1 -0.000035287 0.000008546 0.000051100 18 1 -0.000015474 -0.000016392 0.000030801 19 1 -0.000002044 0.000002456 -0.000003100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337629 RMS 0.000082177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000218651 RMS 0.000032823 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03599 0.00580 0.00640 0.00729 0.00840 Eigenvalues --- 0.00883 0.01074 0.01507 0.01577 0.01630 Eigenvalues --- 0.01791 0.01983 0.02078 0.02231 0.02315 Eigenvalues --- 0.02559 0.02863 0.03015 0.03245 0.03554 Eigenvalues --- 0.03668 0.04463 0.06581 0.07903 0.10314 Eigenvalues --- 0.10418 0.10920 0.11043 0.11051 0.11565 Eigenvalues --- 0.14776 0.14889 0.15928 0.22756 0.23415 Eigenvalues --- 0.25930 0.26184 0.26937 0.27084 0.27513 Eigenvalues --- 0.27983 0.30435 0.36035 0.38820 0.42586 Eigenvalues --- 0.49810 0.52372 0.56337 0.60214 0.63991 Eigenvalues --- 0.70538 Eigenvectors required to have negative eigenvalues: R16 R13 D21 D10 D24 1 0.53610 0.51323 0.29826 -0.29521 0.24721 D13 R21 R22 A29 R3 1 -0.24386 0.11864 0.11151 -0.10629 -0.09274 RFO step: Lambda0=1.023606308D-06 Lambda=-5.46919518D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063956 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75859 -0.00009 0.00000 0.00014 0.00014 2.75873 R2 2.75380 -0.00004 0.00000 0.00011 0.00011 2.75391 R3 2.59723 0.00015 0.00000 -0.00020 -0.00020 2.59703 R4 2.75396 -0.00006 0.00000 -0.00003 -0.00003 2.75392 R5 2.59694 0.00022 0.00000 0.00005 0.00005 2.59699 R6 2.56041 0.00004 0.00000 0.00000 0.00000 2.56041 R7 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 -0.00006 0.00000 0.00001 0.00001 2.73630 R9 2.05893 0.00000 0.00000 -0.00001 -0.00001 2.05892 R10 2.56043 0.00004 0.00000 -0.00002 -0.00002 2.56041 R11 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 R12 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R13 4.47089 -0.00006 0.00000 0.00374 0.00374 4.47462 R14 2.05213 0.00001 0.00000 -0.00008 -0.00008 2.05204 R15 2.04852 0.00000 0.00000 -0.00005 -0.00005 2.04847 R16 4.47383 -0.00009 0.00000 0.00164 0.00164 4.47547 R17 2.04841 0.00003 0.00000 0.00006 0.00006 2.04847 R18 2.05201 0.00001 0.00000 0.00001 0.00001 2.05202 R19 2.69092 0.00000 0.00000 -0.00009 -0.00009 2.69083 R20 2.69427 0.00001 0.00000 -0.00006 -0.00006 2.69420 R21 4.68491 0.00000 0.00000 0.00045 0.00045 4.68537 R22 4.68366 0.00000 0.00000 0.00158 0.00158 4.68524 A1 2.05922 0.00000 0.00000 -0.00013 -0.00013 2.05909 A2 2.09073 0.00000 0.00000 0.00043 0.00043 2.09116 A3 2.11867 0.00000 0.00000 -0.00016 -0.00016 2.11851 A4 2.05903 0.00002 0.00000 0.00006 0.00006 2.05909 A5 2.09109 -0.00003 0.00000 0.00009 0.00009 2.09118 A6 2.11855 0.00001 0.00000 -0.00005 -0.00005 2.11850 A7 2.11903 0.00000 0.00000 0.00002 0.00002 2.11905 A8 2.04451 0.00000 0.00000 0.00001 0.00001 2.04452 A9 2.11951 0.00000 0.00000 -0.00002 -0.00002 2.11949 A10 2.10479 -0.00002 0.00000 -0.00002 -0.00002 2.10477 A11 2.12272 0.00001 0.00000 0.00002 0.00002 2.12273 A12 2.05567 0.00001 0.00000 0.00001 0.00001 2.05568 A13 2.10474 -0.00001 0.00000 0.00003 0.00003 2.10477 A14 2.05569 0.00001 0.00000 -0.00002 -0.00002 2.05568 A15 2.12274 0.00001 0.00000 -0.00001 -0.00001 2.12273 A16 2.11900 0.00000 0.00000 0.00005 0.00005 2.11905 A17 2.04456 0.00000 0.00000 -0.00004 -0.00004 2.04452 A18 2.11950 0.00000 0.00000 -0.00001 -0.00001 2.11949 A19 1.59517 0.00000 0.00000 -0.00075 -0.00075 1.59442 A20 2.16662 -0.00001 0.00000 0.00025 0.00025 2.16687 A21 2.11509 -0.00001 0.00000 0.00013 0.00013 2.11522 A22 1.97745 0.00001 0.00000 0.00034 0.00034 1.97779 A23 1.95082 0.00000 0.00000 0.00010 0.00010 1.95092 A24 1.59431 0.00000 0.00000 -0.00003 -0.00003 1.59427 A25 2.11531 -0.00001 0.00000 -0.00008 -0.00008 2.11523 A26 2.16713 -0.00003 0.00000 -0.00021 -0.00021 2.16692 A27 1.97704 0.00003 0.00000 0.00105 0.00105 1.97809 A28 1.95082 0.00002 0.00000 0.00011 0.00011 1.95092 A29 1.27951 0.00003 0.00000 -0.00055 -0.00055 1.27896 A30 1.98262 -0.00001 0.00000 -0.00029 -0.00029 1.98233 A31 1.86995 -0.00001 0.00000 -0.00067 -0.00067 1.86929 A32 1.18721 0.00001 0.00000 -0.00061 -0.00061 1.18660 A33 1.98176 0.00001 0.00000 0.00084 0.00084 1.98260 A34 1.86978 0.00000 0.00000 -0.00045 -0.00045 1.86933 A35 1.18697 0.00002 0.00000 -0.00042 -0.00042 1.18655 A36 2.24370 0.00000 0.00000 0.00055 0.00055 2.24426 A37 2.43062 0.00001 0.00000 0.00079 0.00079 2.43141 A38 2.43173 0.00000 0.00000 -0.00056 -0.00056 2.43117 A39 1.47404 0.00000 0.00000 -0.00046 -0.00046 1.47358 A40 1.47410 -0.00001 0.00000 -0.00056 -0.00056 1.47354 A41 0.91278 0.00000 0.00000 -0.00040 -0.00040 0.91239 D1 -0.00051 0.00001 0.00000 0.00058 0.00058 0.00008 D2 -2.96242 0.00001 0.00000 -0.00002 -0.00002 -2.96244 D3 2.96116 0.00001 0.00000 0.00140 0.00140 2.96256 D4 -0.00075 0.00001 0.00000 0.00080 0.00080 0.00004 D5 -0.02506 0.00000 0.00000 -0.00033 -0.00033 -0.02539 D6 3.13371 0.00000 0.00000 -0.00036 -0.00036 3.13335 D7 -2.98370 0.00000 0.00000 -0.00122 -0.00122 -2.98492 D8 0.17508 0.00000 0.00000 -0.00126 -0.00126 0.17382 D9 -0.79263 0.00001 0.00000 -0.00078 -0.00078 -0.79341 D10 0.64524 0.00004 0.00000 -0.00241 -0.00241 0.64283 D11 -2.86094 0.00001 0.00000 -0.00072 -0.00072 -2.86165 D12 2.16276 0.00001 0.00000 0.00007 0.00007 2.16283 D13 -2.68256 0.00004 0.00000 -0.00156 -0.00156 -2.68411 D14 0.09445 0.00001 0.00000 0.00014 0.00014 0.09459 D15 0.02576 0.00000 0.00000 -0.00048 -0.00048 0.02528 D16 -3.13310 0.00000 0.00000 -0.00036 -0.00036 -3.13346 D17 2.98469 -0.00001 0.00000 0.00015 0.00015 2.98485 D18 -0.17416 0.00000 0.00000 0.00027 0.00027 -0.17389 D19 0.79288 -0.00001 0.00000 0.00028 0.00028 0.79316 D20 2.86016 0.00003 0.00000 0.00152 0.00152 2.86168 D21 -0.64352 -0.00006 0.00000 0.00093 0.00093 -0.64259 D22 -2.16276 -0.00001 0.00000 -0.00036 -0.00036 -2.16312 D23 -0.09548 0.00002 0.00000 0.00088 0.00088 -0.09460 D24 2.68403 -0.00006 0.00000 0.00029 0.00029 2.68432 D25 -0.02608 0.00000 0.00000 0.00008 0.00008 -0.02599 D26 3.12060 0.00000 0.00000 0.00009 0.00009 3.12069 D27 3.13352 0.00000 0.00000 -0.00003 -0.00003 3.13349 D28 -0.00299 0.00000 0.00000 -0.00003 -0.00003 -0.00301 D29 -0.00018 0.00000 0.00000 0.00020 0.00020 0.00002 D30 -3.13686 0.00000 0.00000 0.00018 0.00018 -3.13667 D31 3.13652 0.00000 0.00000 0.00019 0.00019 3.13672 D32 -0.00016 0.00000 0.00000 0.00018 0.00018 0.00002 D33 0.02607 0.00000 0.00000 -0.00007 -0.00007 0.02600 D34 -3.13345 0.00000 0.00000 -0.00003 -0.00003 -3.13348 D35 -3.12063 0.00000 0.00000 -0.00005 -0.00005 -3.12068 D36 0.00304 0.00000 0.00000 -0.00001 -0.00001 0.00302 D37 0.87949 0.00001 0.00000 0.00029 0.00029 0.87978 D38 -1.02143 -0.00001 0.00000 -0.00049 -0.00049 -1.02191 D39 2.68167 0.00002 0.00000 -0.00017 -0.00017 2.68150 D40 1.34653 0.00001 0.00000 0.00029 0.00029 1.34682 D41 3.06223 0.00001 0.00000 0.00014 0.00014 3.06237 D42 1.16131 -0.00001 0.00000 -0.00063 -0.00063 1.16068 D43 -1.41878 0.00001 0.00000 -0.00031 -0.00031 -1.41909 D44 -2.75392 0.00000 0.00000 0.00015 0.00015 -2.75377 D45 -0.87964 -0.00001 0.00000 -0.00012 -0.00012 -0.87976 D46 1.02236 -0.00001 0.00000 -0.00078 -0.00078 1.02158 D47 -2.68205 -0.00001 0.00000 0.00063 0.00063 -2.68143 D48 -1.34687 -0.00001 0.00000 0.00003 0.00003 -1.34684 D49 -3.06202 -0.00001 0.00000 -0.00036 -0.00036 -3.06239 D50 -1.16002 0.00000 0.00000 -0.00103 -0.00103 -1.16104 D51 1.41875 0.00000 0.00000 0.00038 0.00038 1.41913 D52 2.75394 0.00000 0.00000 -0.00022 -0.00022 2.75372 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.002782 0.001800 NO RMS Displacement 0.000640 0.001200 YES Predicted change in Energy= 2.383576D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.649022 -0.708474 0.669691 2 6 0 -0.661986 0.750571 0.622807 3 6 0 -1.813033 1.404806 0.013851 4 6 0 -2.857515 0.690009 -0.469781 5 6 0 -2.844623 -0.757175 -0.423334 6 6 0 -1.787871 -1.420789 0.104562 7 6 0 0.497836 -1.370120 1.037943 8 6 0 0.472722 1.454755 0.947112 9 1 0 -1.804999 2.494112 -0.020928 10 1 0 -3.728317 1.176291 -0.908323 11 1 0 -3.706372 -1.285997 -0.829314 12 1 0 -1.760430 -2.509769 0.139688 13 16 0 1.812262 0.010021 -0.367156 14 8 0 1.424783 -0.037845 -1.736514 15 8 0 3.126567 0.039330 0.184564 16 1 0 0.579987 2.500119 0.681091 17 1 0 1.167256 1.164891 1.729892 18 1 0 1.186493 -1.018367 1.800300 19 1 0 0.623822 -2.428332 0.839503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459856 0.000000 3 C 2.500200 1.457312 0.000000 4 C 2.851595 2.453113 1.354909 0.000000 5 C 2.453108 2.851598 2.435049 1.447986 0.000000 6 C 1.457306 2.500200 2.827163 2.435052 1.354911 7 C 1.374288 2.452520 3.753544 4.216129 3.699062 8 C 2.452516 1.374268 2.469443 3.699041 4.216104 9 H 3.474162 2.181928 1.089892 2.136364 3.437094 10 H 3.940117 3.453691 2.137974 1.089534 2.180463 11 H 3.453685 3.940120 3.396480 2.180463 1.089534 12 H 2.181925 3.474162 3.916950 3.437096 2.136365 13 S 2.765719 2.765925 3.902993 4.720141 4.719991 14 O 3.246572 3.246937 3.953286 4.524651 4.524346 15 O 3.879385 3.879569 5.127701 6.054815 6.054673 16 H 3.435937 2.146349 2.715045 4.051843 4.853625 17 H 2.816450 2.177940 3.447387 4.611167 4.942255 18 H 2.177940 2.816471 4.249744 4.942248 4.611145 19 H 2.146363 3.435940 4.616590 4.853656 4.051868 6 7 8 9 10 6 C 0.000000 7 C 2.469458 0.000000 8 C 3.753522 2.826446 0.000000 9 H 3.916950 4.621314 2.684283 0.000000 10 H 3.396482 5.304010 4.600968 2.494650 0.000000 11 H 2.137975 4.600988 5.303983 4.307893 2.463653 12 H 1.089892 2.684293 4.621294 5.006657 4.307893 13 S 3.902652 2.367869 2.368316 4.401722 5.687799 14 O 3.952625 3.214311 3.214984 4.448093 5.358588 15 O 5.127382 3.102423 3.102869 5.512578 7.033954 16 H 4.616564 3.887524 1.084001 2.486167 4.779147 17 H 4.249731 2.711678 1.085883 3.696822 5.561199 18 H 3.447363 1.085894 2.711777 4.960182 6.025655 19 H 2.715059 1.084003 3.887515 5.556075 5.915176 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 S 5.687580 4.401177 0.000000 14 O 5.358138 4.447036 1.423928 0.000000 15 O 7.033739 5.512046 1.425711 2.567599 0.000000 16 H 5.915140 5.556046 2.969497 3.605517 3.575904 17 H 6.025665 4.960164 2.479389 3.678160 2.737485 18 H 5.561171 3.696791 2.479322 3.677942 2.737373 19 H 4.779169 2.486168 2.968835 3.604419 3.575197 16 17 18 19 16 H 0.000000 17 H 1.796580 0.000000 18 H 3.741688 2.184479 0.000000 19 H 4.931191 3.741572 1.796588 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655937 -0.729585 -0.645547 2 6 0 0.656141 0.730271 -0.644994 3 6 0 1.801863 1.413538 -0.058287 4 6 0 2.852936 0.723607 0.446708 5 6 0 2.852699 -0.724378 0.446215 6 6 0 1.801412 -1.413624 -0.059273 7 6 0 -0.485351 -1.412583 -0.991442 8 6 0 -0.484942 1.413862 -0.990313 9 1 0 1.784303 2.503288 -0.058080 10 1 0 3.719768 1.231156 0.868705 11 1 0 3.719357 -1.232497 0.867884 12 1 0 1.783495 -2.503368 -0.059801 13 16 0 -1.810774 -0.000087 0.370509 14 8 0 -1.421865 -0.001081 1.740297 15 8 0 -3.125699 0.000208 -0.180513 16 1 0 -0.601170 2.466165 -0.757484 17 1 0 -1.177493 1.093242 -1.762788 18 1 0 -1.177637 -1.091236 -1.763868 19 1 0 -0.601903 -2.465026 -0.759397 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052145 0.7011215 0.6546422 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7112069940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\to berry\to berry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000275 0.000075 0.000016 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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. SCF Done: E(RPM6) = 0.400173774665E-02 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011021 -0.000009873 0.000006401 2 6 0.000012998 0.000008054 0.000004443 3 6 -0.000004914 0.000000298 -0.000004674 4 6 0.000002387 0.000005629 0.000000904 5 6 0.000002509 -0.000005554 0.000000951 6 6 -0.000004428 -0.000000273 -0.000003204 7 6 -0.000021571 -0.000001051 0.000007493 8 6 -0.000020203 -0.000000450 0.000007671 9 1 -0.000000051 0.000000027 0.000000038 10 1 -0.000000152 0.000000062 0.000000121 11 1 -0.000000111 -0.000000048 0.000000108 12 1 -0.000000155 -0.000000065 0.000000207 13 16 0.000016616 0.000000946 -0.000013000 14 8 -0.000000999 0.000002767 -0.000001227 15 8 0.000002218 0.000001535 -0.000000620 16 1 0.000001503 -0.000001149 -0.000002065 17 1 0.000002768 -0.000000210 -0.000002176 18 1 0.000001393 0.000000348 -0.000001675 19 1 -0.000000832 -0.000000992 0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021571 RMS 0.000006136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014169 RMS 0.000002631 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03928 0.00583 0.00671 0.00729 0.00845 Eigenvalues --- 0.00846 0.01076 0.01508 0.01605 0.01635 Eigenvalues --- 0.01791 0.01982 0.02108 0.02231 0.02315 Eigenvalues --- 0.02568 0.02863 0.03018 0.03254 0.03569 Eigenvalues --- 0.03676 0.04474 0.06581 0.07906 0.10320 Eigenvalues --- 0.10430 0.10920 0.11043 0.11051 0.11567 Eigenvalues --- 0.14776 0.14889 0.15929 0.22756 0.23416 Eigenvalues --- 0.25930 0.26184 0.26938 0.27084 0.27513 Eigenvalues --- 0.27983 0.30438 0.36058 0.38820 0.42587 Eigenvalues --- 0.49810 0.52372 0.56337 0.60226 0.63991 Eigenvalues --- 0.70538 Eigenvectors required to have negative eigenvalues: R13 R16 D10 D21 D13 1 0.52911 0.52367 -0.29835 0.29134 -0.24611 D24 R22 R21 A29 R3 1 0.24009 0.11780 0.11419 -0.10770 -0.09543 RFO step: Lambda0=9.753519725D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015557 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75873 0.00001 0.00000 -0.00003 -0.00003 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59703 -0.00001 0.00000 0.00000 0.00000 2.59703 R4 2.75392 0.00000 0.00000 -0.00001 -0.00001 2.75391 R5 2.59699 -0.00001 0.00000 0.00004 0.00004 2.59703 R6 2.56041 0.00000 0.00000 0.00001 0.00001 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73630 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 4.47462 0.00001 0.00000 0.00019 0.00019 4.47481 R14 2.05204 0.00000 0.00000 -0.00001 -0.00001 2.05204 R15 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R16 4.47547 0.00001 0.00000 -0.00062 -0.00062 4.47485 R17 2.04847 0.00000 0.00000 0.00001 0.00001 2.04847 R18 2.05202 0.00000 0.00000 0.00001 0.00001 2.05203 R19 2.69083 0.00000 0.00000 0.00001 0.00001 2.69085 R20 2.69420 0.00000 0.00000 0.00001 0.00001 2.69421 R21 4.68537 0.00000 0.00000 -0.00010 -0.00010 4.68526 R22 4.68524 0.00000 0.00000 0.00002 0.00002 4.68526 A1 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09116 0.00000 0.00000 -0.00002 -0.00002 2.09114 A3 2.11851 0.00000 0.00000 0.00001 0.00001 2.11852 A4 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A5 2.09118 0.00000 0.00000 -0.00003 -0.00003 2.09115 A6 2.11850 0.00000 0.00000 0.00001 0.00001 2.11851 A7 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A8 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 1.59442 0.00000 0.00000 -0.00002 -0.00002 1.59440 A20 2.16687 0.00000 0.00000 0.00002 0.00002 2.16689 A21 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A22 1.97779 0.00000 0.00000 0.00009 0.00009 1.97788 A23 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A24 1.59427 0.00000 0.00000 0.00012 0.00012 1.59440 A25 2.11523 0.00000 0.00000 -0.00002 -0.00002 2.11521 A26 2.16692 0.00000 0.00000 -0.00003 -0.00003 2.16690 A27 1.97809 0.00000 0.00000 -0.00020 -0.00020 1.97789 A28 1.95092 0.00000 0.00000 -0.00001 -0.00001 1.95091 A29 1.27896 0.00000 0.00000 0.00004 0.00004 1.27900 A30 1.98233 0.00000 0.00000 0.00009 0.00009 1.98241 A31 1.86929 0.00000 0.00000 0.00011 0.00011 1.86940 A32 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A33 1.98260 0.00000 0.00000 -0.00019 -0.00019 1.98241 A34 1.86933 0.00000 0.00000 0.00007 0.00007 1.86940 A35 1.18655 0.00000 0.00000 0.00007 0.00007 1.18662 A36 2.24426 0.00000 0.00000 -0.00007 -0.00007 2.24419 A37 2.43141 0.00000 0.00000 -0.00016 -0.00016 2.43125 A38 2.43117 0.00000 0.00000 0.00008 0.00008 2.43125 A39 1.47358 0.00000 0.00000 0.00007 0.00007 1.47366 A40 1.47354 0.00000 0.00000 0.00012 0.00012 1.47366 A41 0.91239 0.00000 0.00000 0.00004 0.00004 0.91243 D1 0.00008 0.00000 0.00000 -0.00007 -0.00007 0.00001 D2 -2.96244 0.00000 0.00000 0.00000 0.00000 -2.96244 D3 2.96256 0.00000 0.00000 -0.00011 -0.00011 2.96245 D4 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D5 -0.02539 0.00000 0.00000 0.00004 0.00004 -0.02535 D6 3.13335 0.00000 0.00000 0.00005 0.00005 3.13340 D7 -2.98492 0.00000 0.00000 0.00008 0.00008 -2.98484 D8 0.17382 0.00000 0.00000 0.00009 0.00009 0.17391 D9 -0.79341 0.00000 0.00000 0.00018 0.00018 -0.79323 D10 0.64283 0.00000 0.00000 0.00007 0.00007 0.64290 D11 -2.86165 0.00000 0.00000 0.00008 0.00008 -2.86158 D12 2.16283 0.00000 0.00000 0.00014 0.00014 2.16297 D13 -2.68411 0.00000 0.00000 0.00003 0.00003 -2.68408 D14 0.09459 0.00000 0.00000 0.00004 0.00004 0.09462 D15 0.02528 0.00000 0.00000 0.00006 0.00006 0.02534 D16 -3.13346 0.00000 0.00000 0.00005 0.00005 -3.13341 D17 2.98485 0.00000 0.00000 -0.00002 -0.00002 2.98483 D18 -0.17389 0.00000 0.00000 -0.00002 -0.00002 -0.17392 D19 0.79316 0.00000 0.00000 0.00006 0.00006 0.79322 D20 2.86168 0.00000 0.00000 -0.00011 -0.00011 2.86157 D21 -0.64259 0.00000 0.00000 -0.00030 -0.00030 -0.64289 D22 -2.16312 0.00000 0.00000 0.00013 0.00013 -2.16298 D23 -0.09460 0.00000 0.00000 -0.00003 -0.00003 -0.09463 D24 2.68432 0.00000 0.00000 -0.00023 -0.00023 2.68409 D25 -0.02599 0.00000 0.00000 -0.00001 -0.00001 -0.02600 D26 3.12069 0.00000 0.00000 -0.00001 -0.00001 3.12068 D27 3.13349 0.00000 0.00000 0.00000 0.00000 3.13348 D28 -0.00301 0.00000 0.00000 -0.00001 -0.00001 -0.00302 D29 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D30 -3.13667 0.00000 0.00000 -0.00002 -0.00002 -3.13669 D31 3.13672 0.00000 0.00000 -0.00002 -0.00002 3.13670 D32 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D35 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 0.87978 0.00000 0.00000 -0.00004 -0.00004 0.87974 D38 -1.02191 0.00000 0.00000 0.00016 0.00016 -1.02175 D39 2.68150 0.00000 0.00000 0.00002 0.00002 2.68152 D40 1.34682 0.00000 0.00000 -0.00002 -0.00002 1.34680 D41 3.06237 0.00000 0.00000 -0.00003 -0.00003 3.06234 D42 1.16068 0.00000 0.00000 0.00017 0.00017 1.16085 D43 -1.41909 0.00000 0.00000 0.00002 0.00002 -1.41907 D44 -2.75377 0.00000 0.00000 -0.00001 -0.00001 -2.75378 D45 -0.87976 0.00000 0.00000 0.00003 0.00003 -0.87973 D46 1.02158 0.00000 0.00000 0.00017 0.00017 1.02175 D47 -2.68143 0.00000 0.00000 -0.00009 -0.00009 -2.68152 D48 -1.34684 0.00000 0.00000 0.00004 0.00004 -1.34680 D49 -3.06239 0.00000 0.00000 0.00005 0.00005 -3.06234 D50 -1.16104 0.00000 0.00000 0.00019 0.00019 -1.16085 D51 1.41913 0.00000 0.00000 -0.00007 -0.00007 1.41907 D52 2.75372 0.00000 0.00000 0.00006 0.00006 2.75378 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001042 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy= 1.974906D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 2.3679 -DE/DX = 0.0 ! ! R14 R(7,18) 1.0859 -DE/DX = 0.0 ! ! R15 R(7,19) 1.084 -DE/DX = 0.0 ! ! R16 R(8,13) 2.3683 -DE/DX = 0.0 ! ! R17 R(8,16) 1.084 -DE/DX = 0.0 ! ! R18 R(8,17) 1.0859 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4239 -DE/DX = 0.0 ! ! R20 R(13,15) 1.4257 -DE/DX = 0.0 ! ! R21 R(13,17) 2.4794 -DE/DX = 0.0 ! ! R22 R(13,18) 2.4793 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9774 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8146 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3816 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.977 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8156 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3813 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4125 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1424 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4377 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6236 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7815 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5943 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7816 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4124 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1426 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,7,13) 91.3535 -DE/DX = 0.0 ! ! A20 A(1,7,18) 124.1527 -DE/DX = 0.0 ! ! A21 A(1,7,19) 121.1933 -DE/DX = 0.0 ! ! A22 A(13,7,19) 113.3189 -DE/DX = 0.0 ! ! A23 A(18,7,19) 111.7794 -DE/DX = 0.0 ! ! A24 A(2,8,13) 91.3451 -DE/DX = 0.0 ! ! A25 A(2,8,16) 121.1938 -DE/DX = 0.0 ! ! A26 A(2,8,17) 124.1555 -DE/DX = 0.0 ! ! A27 A(13,8,16) 113.3364 -DE/DX = 0.0 ! ! A28 A(16,8,17) 111.7797 -DE/DX = 0.0 ! ! A29 A(7,13,8) 73.2788 -DE/DX = 0.0 ! ! A30 A(7,13,14) 113.5789 -DE/DX = 0.0 ! ! A31 A(7,13,15) 107.1024 -DE/DX = 0.0 ! ! A32 A(7,13,17) 67.9871 -DE/DX = 0.0 ! ! A33 A(8,13,14) 113.5947 -DE/DX = 0.0 ! ! A34 A(8,13,15) 107.1048 -DE/DX = 0.0 ! ! A35 A(8,13,18) 67.9843 -DE/DX = 0.0 ! ! A36 A(14,13,15) 128.5865 -DE/DX = 0.0 ! ! A37 A(14,13,17) 139.3097 -DE/DX = 0.0 ! ! A38 A(14,13,18) 139.2957 -DE/DX = 0.0 ! ! A39 A(15,13,17) 84.4301 -DE/DX = 0.0 ! ! A40 A(15,13,18) 84.4276 -DE/DX = 0.0 ! ! A41 A(17,13,18) 52.2759 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0044 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7351 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7421 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0025 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4549 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5278 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0233 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9593 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) -45.4589 -DE/DX = 0.0 ! ! D10 D(2,1,7,18) 36.8315 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -163.9607 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) 123.9211 -DE/DX = 0.0 ! ! D13 D(6,1,7,18) -153.7884 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 5.4194 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4486 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.534 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0192 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9634 -DE/DX = 0.0 ! ! D19 D(1,2,8,13) 45.4446 -DE/DX = 0.0 ! ! D20 D(1,2,8,16) 163.962 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) -36.8176 -DE/DX = 0.0 ! ! D22 D(3,2,8,13) -123.9374 -DE/DX = 0.0 ! ! D23 D(3,2,8,16) -5.42 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) 153.8004 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4892 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8024 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5356 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1727 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0013 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7181 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7206 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0012 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4897 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5352 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8019 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1732 -DE/DX = 0.0 ! ! D37 D(1,7,13,8) 50.4075 -DE/DX = 0.0 ! ! D38 D(1,7,13,14) -58.5514 -DE/DX = 0.0 ! ! D39 D(1,7,13,15) 153.6387 -DE/DX = 0.0 ! ! D40 D(1,7,13,17) 77.1673 -DE/DX = 0.0 ! ! D41 D(19,7,13,8) 175.4609 -DE/DX = 0.0 ! ! D42 D(19,7,13,14) 66.502 -DE/DX = 0.0 ! ! D43 D(19,7,13,15) -81.3079 -DE/DX = 0.0 ! ! D44 D(19,7,13,17) -157.7794 -DE/DX = 0.0 ! ! D45 D(2,8,13,7) -50.4066 -DE/DX = 0.0 ! ! D46 D(2,8,13,14) 58.5323 -DE/DX = 0.0 ! ! D47 D(2,8,13,15) -153.6345 -DE/DX = 0.0 ! ! D48 D(2,8,13,18) -77.1683 -DE/DX = 0.0 ! ! D49 D(16,8,13,7) -175.4617 -DE/DX = 0.0 ! ! D50 D(16,8,13,14) -66.5229 -DE/DX = 0.0 ! ! D51 D(16,8,13,15) 81.3103 -DE/DX = 0.0 ! ! D52 D(16,8,13,18) 157.7766 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.649022 -0.708474 0.669691 2 6 0 -0.661986 0.750571 0.622807 3 6 0 -1.813033 1.404806 0.013851 4 6 0 -2.857515 0.690009 -0.469781 5 6 0 -2.844623 -0.757175 -0.423334 6 6 0 -1.787871 -1.420789 0.104562 7 6 0 0.497836 -1.370120 1.037943 8 6 0 0.472722 1.454755 0.947112 9 1 0 -1.804999 2.494112 -0.020928 10 1 0 -3.728317 1.176291 -0.908323 11 1 0 -3.706372 -1.285997 -0.829314 12 1 0 -1.760430 -2.509769 0.139688 13 16 0 1.812262 0.010021 -0.367156 14 8 0 1.424783 -0.037845 -1.736514 15 8 0 3.126567 0.039330 0.184564 16 1 0 0.579987 2.500119 0.681091 17 1 0 1.167256 1.164891 1.729892 18 1 0 1.186493 -1.018367 1.800300 19 1 0 0.623822 -2.428332 0.839503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459856 0.000000 3 C 2.500200 1.457312 0.000000 4 C 2.851595 2.453113 1.354909 0.000000 5 C 2.453108 2.851598 2.435049 1.447986 0.000000 6 C 1.457306 2.500200 2.827163 2.435052 1.354911 7 C 1.374288 2.452520 3.753544 4.216129 3.699062 8 C 2.452516 1.374268 2.469443 3.699041 4.216104 9 H 3.474162 2.181928 1.089892 2.136364 3.437094 10 H 3.940117 3.453691 2.137974 1.089534 2.180463 11 H 3.453685 3.940120 3.396480 2.180463 1.089534 12 H 2.181925 3.474162 3.916950 3.437096 2.136365 13 S 2.765719 2.765925 3.902993 4.720141 4.719991 14 O 3.246572 3.246937 3.953286 4.524651 4.524346 15 O 3.879385 3.879569 5.127701 6.054815 6.054673 16 H 3.435937 2.146349 2.715045 4.051843 4.853625 17 H 2.816450 2.177940 3.447387 4.611167 4.942255 18 H 2.177940 2.816471 4.249744 4.942248 4.611145 19 H 2.146363 3.435940 4.616590 4.853656 4.051868 6 7 8 9 10 6 C 0.000000 7 C 2.469458 0.000000 8 C 3.753522 2.826446 0.000000 9 H 3.916950 4.621314 2.684283 0.000000 10 H 3.396482 5.304010 4.600968 2.494650 0.000000 11 H 2.137975 4.600988 5.303983 4.307893 2.463653 12 H 1.089892 2.684293 4.621294 5.006657 4.307893 13 S 3.902652 2.367869 2.368316 4.401722 5.687799 14 O 3.952625 3.214311 3.214984 4.448093 5.358588 15 O 5.127382 3.102423 3.102869 5.512578 7.033954 16 H 4.616564 3.887524 1.084001 2.486167 4.779147 17 H 4.249731 2.711678 1.085883 3.696822 5.561199 18 H 3.447363 1.085894 2.711777 4.960182 6.025655 19 H 2.715059 1.084003 3.887515 5.556075 5.915176 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 S 5.687580 4.401177 0.000000 14 O 5.358138 4.447036 1.423928 0.000000 15 O 7.033739 5.512046 1.425711 2.567599 0.000000 16 H 5.915140 5.556046 2.969497 3.605517 3.575904 17 H 6.025665 4.960164 2.479389 3.678160 2.737485 18 H 5.561171 3.696791 2.479322 3.677942 2.737373 19 H 4.779169 2.486168 2.968835 3.604419 3.575197 16 17 18 19 16 H 0.000000 17 H 1.796580 0.000000 18 H 3.741688 2.184479 0.000000 19 H 4.931191 3.741572 1.796588 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655937 -0.729585 -0.645547 2 6 0 0.656141 0.730271 -0.644994 3 6 0 1.801863 1.413538 -0.058287 4 6 0 2.852936 0.723607 0.446708 5 6 0 2.852699 -0.724378 0.446215 6 6 0 1.801412 -1.413624 -0.059273 7 6 0 -0.485351 -1.412583 -0.991442 8 6 0 -0.484942 1.413862 -0.990313 9 1 0 1.784303 2.503288 -0.058080 10 1 0 3.719768 1.231156 0.868705 11 1 0 3.719357 -1.232497 0.867884 12 1 0 1.783495 -2.503368 -0.059801 13 16 0 -1.810774 -0.000087 0.370509 14 8 0 -1.421865 -0.001081 1.740297 15 8 0 -3.125699 0.000208 -0.180513 16 1 0 -0.601170 2.466165 -0.757484 17 1 0 -1.177493 1.093242 -1.762788 18 1 0 -1.177637 -1.091236 -1.763868 19 1 0 -0.601903 -2.465026 -0.759397 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052145 0.7011215 0.6546422 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43165 Alpha occ. eigenvalues -- -0.41521 -0.39891 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04673 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13406 0.14855 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20192 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28955 0.29296 Alpha virt. eigenvalues -- 0.30124 0.30213 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948761 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948813 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172166 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125521 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125500 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172180 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412651 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412564 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844515 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849772 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844511 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.659727 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.643876 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.672846 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834122 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.824303 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824288 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.834111 Mulliken charges: 1 1 C 0.051239 2 C 0.051187 3 C -0.172166 4 C -0.125521 5 C -0.125500 6 C -0.172180 7 C -0.412651 8 C -0.412564 9 H 0.155485 10 H 0.150228 11 H 0.150227 12 H 0.155489 13 S 1.340273 14 O -0.643876 15 O -0.672846 16 H 0.165878 17 H 0.175697 18 H 0.175712 19 H 0.165889 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051239 2 C 0.051187 3 C -0.016681 4 C 0.024707 5 C 0.024727 6 C -0.016691 7 C -0.071050 8 C -0.070989 13 S 1.340273 14 O -0.643876 15 O -0.672846 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2226 Y= 0.0018 Z= -1.9527 Tot= 3.7680 N-N= 3.377112069940D+02 E-N=-6.035213513220D+02 KE=-3.434123777039D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RPM6|ZDO|C8H8O2S1|TW2115|15-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-0.6490215359,-0.7084743268,0. 6696906305|C,-0.6619861875,0.7505709287,0.6228068705|C,-1.8130333071,1 .4048056621,0.0138511651|C,-2.8575154043,0.6900085645,-0.4697810122|C, -2.8446228536,-0.7571745459,-0.4233336964|C,-1.7878711809,-1.420789312 9,0.1045622571|C,0.4978361036,-1.3701195344,1.037942576|C,0.472722406, 1.4547550932,0.9471117987|H,-1.8049985588,2.4941124902,-0.0209276871|H ,-3.728316844,1.1762906726,-0.9083227805|H,-3.7063718177,-1.2859971749 ,-0.829314113|H,-1.7604297948,-2.5097693325,0.1396879022|S,1.812261538 1,0.0100212009,-0.3671564581|O,1.4247830515,-0.0378446851,-1.736514042 8|O,3.1265666935,0.0393300036,0.1845644281|H,0.5799873938,2.500119134, 0.6810909318|H,1.1672557809,1.1648913766,1.7298917716|H,1.1864927599,- 1.0183674827,1.8002999804|H,0.6238217575,-2.4283317314,0.8395034778||V ersion=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=7.278e-009|RMSF=6. 136e-006|Dipole=-1.268604,0.0139774,0.7669079|PG=C01 [X(C8H8O2S1)]||@ ADVERTISING-- HE WHO HAS SOMETHING TO SELL AND GOES AND WHISPERS IN A WELL, IS NOT SO APT TO GET THE DOLLARS AS HE WHO CLIMBS A TREE AND HOLLERS. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 2 minutes 1.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 14:27:21 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\to berry\to berry.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6490215359,-0.7084743268,0.6696906305 C,0,-0.6619861875,0.7505709287,0.6228068705 C,0,-1.8130333071,1.4048056621,0.0138511651 C,0,-2.8575154043,0.6900085645,-0.4697810122 C,0,-2.8446228536,-0.7571745459,-0.4233336964 C,0,-1.7878711809,-1.4207893129,0.1045622571 C,0,0.4978361036,-1.3701195344,1.037942576 C,0,0.472722406,1.4547550932,0.9471117987 H,0,-1.8049985588,2.4941124902,-0.0209276871 H,0,-3.728316844,1.1762906726,-0.9083227805 H,0,-3.7063718177,-1.2859971749,-0.829314113 H,0,-1.7604297948,-2.5097693325,0.1396879022 S,0,1.8122615381,0.0100212009,-0.3671564581 O,0,1.4247830515,-0.0378446851,-1.7365140428 O,0,3.1265666935,0.0393300036,0.1845644281 H,0,0.5799873938,2.500119134,0.6810909318 H,0,1.1672557809,1.1648913766,1.7298917716 H,0,1.1864927599,-1.0183674827,1.8002999804 H,0,0.6238217575,-2.4283317314,0.8395034778 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 2.3679 calculate D2E/DX2 analytically ! ! R14 R(7,18) 1.0859 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.084 calculate D2E/DX2 analytically ! ! R16 R(8,13) 2.3683 calculate D2E/DX2 analytically ! ! R17 R(8,16) 1.084 calculate D2E/DX2 analytically ! ! R18 R(8,17) 1.0859 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.4239 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.4257 calculate D2E/DX2 analytically ! ! R21 R(13,17) 2.4794 calculate D2E/DX2 analytically ! ! R22 R(13,18) 2.4793 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9774 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8146 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3816 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.977 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8156 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3813 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4125 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1424 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4377 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5942 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6236 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7815 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5943 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7816 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6235 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4124 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1426 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4376 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 91.3535 calculate D2E/DX2 analytically ! ! A20 A(1,7,18) 124.1527 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 121.1933 calculate D2E/DX2 analytically ! ! A22 A(13,7,19) 113.3189 calculate D2E/DX2 analytically ! ! A23 A(18,7,19) 111.7794 calculate D2E/DX2 analytically ! ! A24 A(2,8,13) 91.3451 calculate D2E/DX2 analytically ! ! A25 A(2,8,16) 121.1938 calculate D2E/DX2 analytically ! ! A26 A(2,8,17) 124.1555 calculate D2E/DX2 analytically ! ! A27 A(13,8,16) 113.3364 calculate D2E/DX2 analytically ! ! A28 A(16,8,17) 111.7797 calculate D2E/DX2 analytically ! ! A29 A(7,13,8) 73.2788 calculate D2E/DX2 analytically ! ! A30 A(7,13,14) 113.5789 calculate D2E/DX2 analytically ! ! A31 A(7,13,15) 107.1024 calculate D2E/DX2 analytically ! ! A32 A(7,13,17) 67.9871 calculate D2E/DX2 analytically ! ! A33 A(8,13,14) 113.5947 calculate D2E/DX2 analytically ! ! A34 A(8,13,15) 107.1048 calculate D2E/DX2 analytically ! ! A35 A(8,13,18) 67.9843 calculate D2E/DX2 analytically ! ! A36 A(14,13,15) 128.5865 calculate D2E/DX2 analytically ! ! A37 A(14,13,17) 139.3097 calculate D2E/DX2 analytically ! ! A38 A(14,13,18) 139.2957 calculate D2E/DX2 analytically ! ! A39 A(15,13,17) 84.4301 calculate D2E/DX2 analytically ! ! A40 A(15,13,18) 84.4276 calculate D2E/DX2 analytically ! ! A41 A(17,13,18) 52.2759 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0044 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7351 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7421 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0025 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4549 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5278 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0233 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9593 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) -45.4589 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,18) 36.8315 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -163.9607 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) 123.9211 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,18) -153.7884 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 5.4194 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4486 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.534 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.0192 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9634 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,13) 45.4446 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,16) 163.962 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) -36.8176 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,13) -123.9374 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,16) -5.42 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) 153.8004 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4892 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.8024 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.5356 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1727 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0013 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7181 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7206 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0012 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4897 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5352 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.8019 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1732 calculate D2E/DX2 analytically ! ! D37 D(1,7,13,8) 50.4075 calculate D2E/DX2 analytically ! ! D38 D(1,7,13,14) -58.5514 calculate D2E/DX2 analytically ! ! D39 D(1,7,13,15) 153.6387 calculate D2E/DX2 analytically ! ! D40 D(1,7,13,17) 77.1673 calculate D2E/DX2 analytically ! ! D41 D(19,7,13,8) 175.4609 calculate D2E/DX2 analytically ! ! D42 D(19,7,13,14) 66.502 calculate D2E/DX2 analytically ! ! D43 D(19,7,13,15) -81.3079 calculate D2E/DX2 analytically ! ! D44 D(19,7,13,17) -157.7794 calculate D2E/DX2 analytically ! ! D45 D(2,8,13,7) -50.4066 calculate D2E/DX2 analytically ! ! D46 D(2,8,13,14) 58.5323 calculate D2E/DX2 analytically ! ! D47 D(2,8,13,15) -153.6345 calculate D2E/DX2 analytically ! ! D48 D(2,8,13,18) -77.1683 calculate D2E/DX2 analytically ! ! D49 D(16,8,13,7) -175.4617 calculate D2E/DX2 analytically ! ! D50 D(16,8,13,14) -66.5229 calculate D2E/DX2 analytically ! ! D51 D(16,8,13,15) 81.3103 calculate D2E/DX2 analytically ! ! D52 D(16,8,13,18) 157.7766 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.649022 -0.708474 0.669691 2 6 0 -0.661986 0.750571 0.622807 3 6 0 -1.813033 1.404806 0.013851 4 6 0 -2.857515 0.690009 -0.469781 5 6 0 -2.844623 -0.757175 -0.423334 6 6 0 -1.787871 -1.420789 0.104562 7 6 0 0.497836 -1.370120 1.037943 8 6 0 0.472722 1.454755 0.947112 9 1 0 -1.804999 2.494112 -0.020928 10 1 0 -3.728317 1.176291 -0.908323 11 1 0 -3.706372 -1.285997 -0.829314 12 1 0 -1.760430 -2.509769 0.139688 13 16 0 1.812262 0.010021 -0.367156 14 8 0 1.424783 -0.037845 -1.736514 15 8 0 3.126567 0.039330 0.184564 16 1 0 0.579987 2.500119 0.681091 17 1 0 1.167256 1.164891 1.729892 18 1 0 1.186493 -1.018367 1.800300 19 1 0 0.623822 -2.428332 0.839503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459856 0.000000 3 C 2.500200 1.457312 0.000000 4 C 2.851595 2.453113 1.354909 0.000000 5 C 2.453108 2.851598 2.435049 1.447986 0.000000 6 C 1.457306 2.500200 2.827163 2.435052 1.354911 7 C 1.374288 2.452520 3.753544 4.216129 3.699062 8 C 2.452516 1.374268 2.469443 3.699041 4.216104 9 H 3.474162 2.181928 1.089892 2.136364 3.437094 10 H 3.940117 3.453691 2.137974 1.089534 2.180463 11 H 3.453685 3.940120 3.396480 2.180463 1.089534 12 H 2.181925 3.474162 3.916950 3.437096 2.136365 13 S 2.765719 2.765925 3.902993 4.720141 4.719991 14 O 3.246572 3.246937 3.953286 4.524651 4.524346 15 O 3.879385 3.879569 5.127701 6.054815 6.054673 16 H 3.435937 2.146349 2.715045 4.051843 4.853625 17 H 2.816450 2.177940 3.447387 4.611167 4.942255 18 H 2.177940 2.816471 4.249744 4.942248 4.611145 19 H 2.146363 3.435940 4.616590 4.853656 4.051868 6 7 8 9 10 6 C 0.000000 7 C 2.469458 0.000000 8 C 3.753522 2.826446 0.000000 9 H 3.916950 4.621314 2.684283 0.000000 10 H 3.396482 5.304010 4.600968 2.494650 0.000000 11 H 2.137975 4.600988 5.303983 4.307893 2.463653 12 H 1.089892 2.684293 4.621294 5.006657 4.307893 13 S 3.902652 2.367869 2.368316 4.401722 5.687799 14 O 3.952625 3.214311 3.214984 4.448093 5.358588 15 O 5.127382 3.102423 3.102869 5.512578 7.033954 16 H 4.616564 3.887524 1.084001 2.486167 4.779147 17 H 4.249731 2.711678 1.085883 3.696822 5.561199 18 H 3.447363 1.085894 2.711777 4.960182 6.025655 19 H 2.715059 1.084003 3.887515 5.556075 5.915176 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 S 5.687580 4.401177 0.000000 14 O 5.358138 4.447036 1.423928 0.000000 15 O 7.033739 5.512046 1.425711 2.567599 0.000000 16 H 5.915140 5.556046 2.969497 3.605517 3.575904 17 H 6.025665 4.960164 2.479389 3.678160 2.737485 18 H 5.561171 3.696791 2.479322 3.677942 2.737373 19 H 4.779169 2.486168 2.968835 3.604419 3.575197 16 17 18 19 16 H 0.000000 17 H 1.796580 0.000000 18 H 3.741688 2.184479 0.000000 19 H 4.931191 3.741572 1.796588 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655937 -0.729585 -0.645547 2 6 0 0.656141 0.730271 -0.644994 3 6 0 1.801863 1.413538 -0.058287 4 6 0 2.852936 0.723607 0.446708 5 6 0 2.852699 -0.724378 0.446215 6 6 0 1.801412 -1.413624 -0.059273 7 6 0 -0.485351 -1.412583 -0.991442 8 6 0 -0.484942 1.413862 -0.990313 9 1 0 1.784303 2.503288 -0.058080 10 1 0 3.719768 1.231156 0.868705 11 1 0 3.719357 -1.232497 0.867884 12 1 0 1.783495 -2.503368 -0.059801 13 16 0 -1.810774 -0.000087 0.370509 14 8 0 -1.421865 -0.001081 1.740297 15 8 0 -3.125699 0.000208 -0.180513 16 1 0 -0.601170 2.466165 -0.757484 17 1 0 -1.177493 1.093242 -1.762788 18 1 0 -1.177637 -1.091236 -1.763868 19 1 0 -0.601903 -2.465026 -0.759397 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052145 0.7011215 0.6546422 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7112069940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\to berry\to berry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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. SCF Done: E(RPM6) = 0.400173774307E-02 A.U. after 2 cycles NFock= 1 Conv=0.61D-09 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=5.36D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=9.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=7.70D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.83D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.08D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.55D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.55D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=7.87D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.31D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=3.14D-08 Max=3.35D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.79D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43165 Alpha occ. eigenvalues -- -0.41521 -0.39891 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04673 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13406 0.14855 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20192 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28955 0.29296 Alpha virt. eigenvalues -- 0.30124 0.30213 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948761 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948813 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172166 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125521 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125500 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172180 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412651 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412564 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844515 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849772 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844511 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.659727 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.643876 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.672846 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834122 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.824303 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824288 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.834111 Mulliken charges: 1 1 C 0.051239 2 C 0.051187 3 C -0.172166 4 C -0.125521 5 C -0.125500 6 C -0.172180 7 C -0.412651 8 C -0.412564 9 H 0.155485 10 H 0.150228 11 H 0.150227 12 H 0.155489 13 S 1.340273 14 O -0.643876 15 O -0.672846 16 H 0.165878 17 H 0.175697 18 H 0.175712 19 H 0.165889 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051239 2 C 0.051187 3 C -0.016681 4 C 0.024707 5 C 0.024727 6 C -0.016691 7 C -0.071050 8 C -0.070989 13 S 1.340273 14 O -0.643876 15 O -0.672846 APT charges: 1 1 C -0.081902 2 C -0.081959 3 C -0.166467 4 C -0.161563 5 C -0.161530 6 C -0.166510 7 C -0.264902 8 C -0.264685 9 H 0.179008 10 H 0.190461 11 H 0.190463 12 H 0.179001 13 S 1.671451 14 O -0.792345 15 O -0.955728 16 H 0.220282 17 H 0.123261 18 H 0.123305 19 H 0.220298 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081902 2 C -0.081959 3 C 0.012541 4 C 0.028898 5 C 0.028932 6 C 0.012491 7 C 0.078701 8 C 0.078858 13 S 1.671451 14 O -0.792345 15 O -0.955728 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2226 Y= 0.0018 Z= -1.9527 Tot= 3.7680 N-N= 3.377112069940D+02 E-N=-6.035213513248D+02 KE=-3.434123777067D+01 Exact polarizability: 160.770 0.002 107.373 19.765 -0.002 61.761 Approx polarizability: 131.057 -0.015 83.329 27.288 -0.004 56.607 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 --- -486.4127 -2.0634 -1.6122 -0.0782 -0.0181 0.7521 Low frequencies --- 1.8807 73.6246 77.7089 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2138938 77.6985843 29.4616356 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 -- -486.4127 73.6246 77.7089 Red. masses -- 5.9704 7.6311 6.2055 Frc consts -- 0.8323 0.0244 0.0221 IR Inten -- 10.1818 3.4686 1.5979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 0.03 -0.04 -0.06 2 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 -0.03 -0.04 0.06 3 6 0.02 0.01 0.03 -0.10 0.00 0.02 -0.11 -0.05 0.21 4 6 -0.01 0.02 0.01 -0.19 0.00 0.21 -0.06 -0.04 0.12 5 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 0.07 -0.04 -0.13 6 6 0.02 -0.01 0.03 -0.10 0.00 0.02 0.11 -0.05 -0.21 7 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 0.05 -0.07 -0.05 8 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 -0.05 -0.07 0.05 9 1 0.02 0.02 0.02 -0.09 0.00 0.00 -0.20 -0.05 0.39 10 1 0.01 -0.01 0.01 -0.26 0.00 0.35 -0.12 -0.04 0.24 11 1 0.01 0.01 0.01 -0.26 0.00 0.35 0.13 -0.04 -0.24 12 1 0.02 -0.02 0.02 -0.08 0.00 -0.01 0.20 -0.05 -0.39 13 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 0.03 0.00 14 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 0.42 0.00 15 8 -0.04 0.00 -0.03 -0.03 0.00 0.25 0.00 -0.16 0.00 16 1 0.27 0.20 -0.38 -0.05 -0.01 -0.17 -0.10 -0.08 0.10 17 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.04 18 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.05 19 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 0.10 -0.08 -0.10 4 5 6 A A A Frequencies -- 97.9551 149.9042 165.3489 Red. masses -- 6.5275 10.1546 4.0973 Frc consts -- 0.0369 0.1344 0.0660 IR Inten -- 4.4847 4.9883 16.5247 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.01 -0.04 0.00 -0.17 -0.03 0.02 0.05 2 6 -0.05 -0.10 0.01 -0.04 0.00 -0.17 0.03 0.02 -0.05 3 6 -0.15 -0.01 0.08 -0.07 0.00 -0.12 -0.03 0.00 0.11 4 6 -0.08 0.08 0.06 -0.18 0.00 0.10 -0.04 -0.01 0.10 5 6 0.08 0.08 -0.06 -0.18 0.00 0.10 0.04 -0.01 -0.10 6 6 0.15 -0.01 -0.08 -0.07 0.00 -0.12 0.03 0.00 -0.11 7 6 0.09 -0.18 0.04 -0.08 0.00 -0.04 -0.12 0.05 0.25 8 6 -0.09 -0.18 -0.04 -0.08 0.00 -0.04 0.12 0.05 -0.25 9 1 -0.28 -0.01 0.16 -0.03 0.00 -0.21 -0.08 0.00 0.23 10 1 -0.16 0.14 0.13 -0.25 0.00 0.25 -0.10 -0.02 0.25 11 1 0.16 0.14 -0.13 -0.25 0.00 0.25 0.10 -0.02 -0.25 12 1 0.28 -0.01 -0.16 -0.03 0.00 -0.21 0.08 0.00 -0.23 13 16 0.00 0.01 0.00 0.21 0.00 0.17 0.00 0.08 0.00 14 8 0.00 -0.12 0.00 -0.17 0.00 0.27 0.00 -0.15 0.00 15 8 0.00 0.45 0.00 0.38 0.00 -0.25 0.00 -0.11 0.00 16 1 -0.17 -0.18 -0.07 -0.06 0.00 -0.03 0.14 0.08 -0.40 17 1 -0.01 -0.22 -0.10 -0.17 0.00 0.03 0.11 -0.07 -0.19 18 1 0.01 -0.22 0.10 -0.17 0.00 0.03 -0.11 -0.07 0.19 19 1 0.17 -0.18 0.07 -0.06 0.00 -0.03 -0.14 0.08 0.40 7 8 9 A A A Frequencies -- 227.6082 241.3971 287.6555 Red. masses -- 5.2898 13.2075 3.8465 Frc consts -- 0.1615 0.4535 0.1875 IR Inten -- 5.2505 83.7628 24.9435 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.15 0.04 -0.11 -0.03 -0.03 -0.01 -0.01 2 6 -0.13 0.01 0.15 -0.04 -0.11 0.03 -0.03 0.01 -0.01 3 6 -0.14 0.01 0.18 -0.06 -0.04 -0.04 0.04 -0.01 -0.11 4 6 0.01 0.00 -0.15 -0.01 0.02 -0.06 -0.03 0.00 0.05 5 6 0.01 0.00 -0.15 0.01 0.02 0.06 -0.03 0.00 0.05 6 6 -0.14 -0.01 0.18 0.06 -0.04 0.04 0.04 0.01 -0.11 7 6 -0.04 -0.05 -0.03 0.15 -0.15 -0.19 -0.01 -0.13 0.18 8 6 -0.04 0.05 -0.03 -0.15 -0.15 0.19 -0.01 0.13 0.18 9 1 -0.24 0.00 0.37 -0.09 -0.04 -0.10 0.12 -0.01 -0.26 10 1 0.09 0.00 -0.32 0.01 0.07 -0.15 -0.06 0.00 0.11 11 1 0.09 0.00 -0.32 -0.01 0.07 0.15 -0.06 0.00 0.11 12 1 -0.24 0.00 0.38 0.09 -0.04 0.10 0.12 0.01 -0.26 13 16 0.06 0.00 0.01 0.00 0.50 0.00 -0.08 0.00 0.02 14 8 0.20 0.00 -0.04 0.00 -0.28 0.00 0.20 0.00 -0.08 15 8 0.16 0.00 -0.19 0.00 -0.27 0.00 0.01 0.00 -0.17 16 1 -0.02 0.07 -0.11 -0.17 -0.17 0.30 0.11 0.11 0.33 17 1 -0.02 0.01 -0.03 0.02 -0.05 -0.03 -0.15 0.28 0.25 18 1 -0.02 -0.01 -0.03 -0.02 -0.05 0.03 -0.15 -0.28 0.25 19 1 -0.02 -0.07 -0.11 0.17 -0.17 -0.30 0.11 -0.11 0.33 10 11 12 A A A Frequencies -- 366.1954 410.2183 442.5009 Red. masses -- 3.6328 2.5420 2.6365 Frc consts -- 0.2870 0.2520 0.3042 IR Inten -- 43.4826 0.5064 0.9954 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 0.03 0.14 -0.06 -0.01 0.10 0.08 2 6 0.05 0.00 0.04 -0.03 0.14 0.06 0.01 0.10 -0.08 3 6 0.06 0.02 -0.03 0.03 0.02 0.08 0.08 0.01 -0.10 4 6 0.03 0.00 0.03 0.06 -0.08 -0.09 -0.07 -0.07 0.14 5 6 0.03 0.00 0.03 -0.06 -0.08 0.09 0.07 -0.07 -0.14 6 6 0.06 -0.02 -0.03 -0.03 0.02 -0.08 -0.08 0.01 0.10 7 6 -0.07 0.22 -0.04 0.11 -0.04 0.07 0.11 -0.03 -0.02 8 6 -0.07 -0.22 -0.04 -0.11 -0.04 -0.07 -0.11 -0.03 0.02 9 1 0.10 0.02 -0.13 0.12 0.02 0.15 0.20 0.01 -0.14 10 1 0.03 0.00 0.04 0.19 -0.14 -0.29 -0.22 -0.10 0.49 11 1 0.03 0.00 0.04 -0.19 -0.14 0.29 0.22 -0.10 -0.49 12 1 0.10 -0.02 -0.13 -0.12 0.02 -0.15 -0.20 0.01 0.14 13 16 -0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 14 8 0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 15 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.27 -0.21 -0.21 -0.35 -0.06 -0.18 -0.21 -0.03 -0.03 17 1 0.05 -0.46 -0.06 0.06 -0.26 -0.14 -0.10 -0.13 0.04 18 1 0.05 0.46 -0.06 -0.06 -0.26 0.14 0.10 -0.13 -0.04 19 1 -0.27 0.21 -0.21 0.35 -0.06 0.18 0.21 -0.03 0.03 13 14 15 A A A Frequencies -- 449.2600 486.3283 558.3624 Red. masses -- 2.9828 4.8318 6.7789 Frc consts -- 0.3547 0.6733 1.2452 IR Inten -- 47.0958 0.3608 1.1513 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 0.16 -0.02 0.05 2 6 -0.10 0.01 0.23 0.18 -0.02 0.09 0.16 0.02 0.05 3 6 0.05 0.03 -0.11 0.16 0.11 0.05 -0.05 0.35 -0.01 4 6 -0.04 0.00 0.03 0.14 0.13 0.10 -0.25 0.02 -0.12 5 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 -0.25 -0.02 -0.12 6 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 -0.05 -0.35 -0.01 7 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 0.14 0.05 0.08 8 6 0.00 0.03 -0.04 0.12 -0.17 0.06 0.14 -0.05 0.08 9 1 0.24 0.03 -0.49 0.08 0.10 -0.02 -0.06 0.33 0.03 10 1 0.01 -0.01 -0.05 0.17 -0.02 0.19 -0.14 -0.20 -0.05 11 1 0.02 0.01 -0.06 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 12 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 -0.06 -0.33 0.03 13 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 15 8 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 0.10 17 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 0.15 -0.06 0.08 18 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 19 1 0.06 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 16 17 18 A A A Frequencies -- 708.2478 729.3970 741.2898 Red. masses -- 3.1352 1.1332 1.0747 Frc consts -- 0.9266 0.3552 0.3480 IR Inten -- 0.0285 3.3464 0.0048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.03 0.26 0.00 0.00 0.01 -0.01 0.00 0.02 2 6 0.12 0.03 -0.26 0.00 0.00 0.01 0.01 0.00 -0.02 3 6 0.00 0.02 0.04 -0.02 -0.01 0.02 -0.01 0.00 -0.01 4 6 0.04 0.00 -0.06 -0.01 0.00 0.01 -0.02 -0.01 0.00 5 6 -0.04 0.00 0.06 -0.01 0.00 0.01 0.02 -0.01 0.00 6 6 0.00 0.02 -0.04 -0.02 0.01 0.02 0.01 0.00 0.01 7 6 0.02 -0.04 -0.03 0.02 -0.02 -0.05 -0.02 0.01 0.04 8 6 -0.02 -0.04 0.03 0.02 0.02 -0.05 0.02 0.01 -0.04 9 1 -0.20 0.01 0.53 0.09 0.00 -0.22 0.02 0.00 -0.06 10 1 0.06 -0.03 -0.07 0.09 0.00 -0.21 -0.02 0.01 -0.01 11 1 -0.06 -0.03 0.07 0.09 0.00 -0.21 0.02 0.01 0.01 12 1 0.20 0.01 -0.53 0.09 0.00 -0.22 -0.02 0.00 0.06 13 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 -0.01 0.00 14 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 0.02 -0.06 0.17 -0.19 -0.10 0.38 -0.22 -0.13 0.45 17 1 -0.16 0.06 0.12 0.27 0.15 -0.32 0.28 0.17 -0.34 18 1 0.16 0.06 -0.12 0.27 -0.15 -0.31 -0.28 0.17 0.34 19 1 -0.02 -0.06 -0.17 -0.18 0.10 0.38 0.23 -0.13 -0.45 19 20 21 A A A Frequencies -- 813.0146 820.6262 859.5156 Red. masses -- 1.2593 5.6166 2.7384 Frc consts -- 0.4904 2.2285 1.1919 IR Inten -- 73.9718 2.3847 6.3434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.05 0.11 -0.01 0.05 -0.03 -0.13 -0.05 2 6 -0.02 0.00 0.05 -0.11 -0.01 -0.05 -0.03 0.13 -0.05 3 6 0.03 0.00 -0.06 0.06 -0.22 0.03 0.09 0.14 0.05 4 6 0.02 0.00 -0.05 0.27 0.16 0.13 0.05 0.03 0.03 5 6 0.02 0.00 -0.05 -0.27 0.16 -0.13 0.05 -0.03 0.03 6 6 0.03 0.00 -0.06 -0.06 -0.22 -0.03 0.09 -0.14 0.05 7 6 0.00 -0.03 -0.02 0.14 0.05 0.08 -0.10 -0.10 -0.03 8 6 0.00 0.03 -0.02 -0.14 0.05 -0.08 -0.10 0.10 -0.03 9 1 -0.12 0.00 0.26 -0.06 -0.20 -0.09 0.20 0.14 0.09 10 1 -0.24 0.00 0.49 0.29 0.05 0.14 0.14 -0.10 0.00 11 1 -0.24 0.00 0.49 -0.29 0.05 -0.14 0.14 0.10 0.00 12 1 -0.12 0.00 0.26 0.06 -0.20 0.09 0.20 -0.14 0.09 13 16 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 14 8 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 16 1 -0.13 -0.02 0.11 -0.06 0.03 0.09 -0.53 0.03 0.04 17 1 0.20 0.04 -0.20 -0.22 0.25 -0.07 -0.13 -0.14 0.07 18 1 0.20 -0.04 -0.20 0.22 0.25 0.07 -0.13 0.14 0.07 19 1 -0.13 0.02 0.11 0.06 0.03 -0.09 -0.53 -0.03 0.04 22 23 24 A A A Frequencies -- 894.3099 944.5322 955.8807 Red. masses -- 1.4650 1.5138 1.6193 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1302 5.6589 7.1865 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 -0.02 0.01 0.01 -0.04 0.02 0.05 2 6 0.03 0.00 -0.06 -0.02 -0.01 0.01 0.04 0.02 -0.05 3 6 -0.03 0.03 0.10 0.02 0.06 0.05 -0.04 -0.09 0.00 4 6 -0.03 -0.01 0.06 0.04 0.02 -0.02 -0.02 0.02 0.03 5 6 0.03 -0.01 -0.06 0.04 -0.02 -0.02 0.02 0.02 -0.03 6 6 0.03 0.03 -0.10 0.02 -0.06 0.05 0.04 -0.09 0.00 7 6 0.01 -0.03 0.01 -0.05 0.07 -0.07 -0.04 0.07 -0.07 8 6 -0.01 -0.03 -0.01 -0.05 -0.07 -0.07 0.04 0.07 0.07 9 1 0.27 0.03 -0.48 0.13 0.06 -0.15 -0.05 -0.08 -0.11 10 1 0.16 -0.03 -0.31 -0.04 -0.04 0.22 0.03 0.14 -0.20 11 1 -0.16 -0.03 0.31 -0.04 0.04 0.22 -0.02 0.14 0.20 12 1 -0.27 0.03 0.48 0.13 -0.06 -0.15 0.05 -0.08 0.12 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 15 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 16 1 0.11 -0.02 0.06 0.31 -0.05 0.20 -0.33 0.06 -0.21 17 1 -0.14 0.08 0.08 -0.30 0.39 0.01 0.30 -0.39 -0.01 18 1 0.14 0.08 -0.08 -0.30 -0.39 0.01 -0.30 -0.39 0.01 19 1 -0.11 -0.02 -0.06 0.31 0.05 0.20 0.33 0.06 0.21 25 26 27 A A A Frequencies -- 956.6728 976.2065 985.6469 Red. masses -- 1.6688 2.9062 1.6946 Frc consts -- 0.8999 1.6318 0.9700 IR Inten -- 21.3057 194.9362 0.0189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.03 -0.02 -0.05 -0.01 0.00 0.03 2 6 -0.01 0.00 0.01 0.03 0.02 -0.05 0.01 0.00 -0.03 3 6 0.06 0.04 -0.08 -0.04 0.00 0.07 -0.05 -0.01 0.08 4 6 -0.02 0.01 0.07 0.02 -0.01 -0.04 0.06 0.00 -0.13 5 6 -0.02 -0.01 0.07 0.02 0.01 -0.04 -0.06 0.00 0.13 6 6 0.06 -0.04 -0.08 -0.04 0.00 0.07 0.05 -0.01 -0.08 7 6 -0.04 0.00 -0.02 -0.03 -0.05 0.05 -0.01 0.01 -0.01 8 6 -0.04 0.00 -0.02 -0.03 0.05 0.06 0.01 0.01 0.01 9 1 -0.17 0.03 0.43 0.19 0.01 -0.30 0.15 -0.01 -0.33 10 1 0.19 -0.03 -0.32 -0.08 -0.01 0.17 -0.26 0.03 0.51 11 1 0.19 0.03 -0.32 -0.08 0.01 0.17 0.26 0.03 -0.51 12 1 -0.17 -0.03 0.43 0.19 -0.01 -0.30 -0.15 -0.01 0.33 13 16 0.01 0.00 -0.01 0.05 0.00 -0.04 0.00 0.00 0.00 14 8 0.03 0.00 0.09 0.07 0.00 0.20 0.00 0.00 0.00 15 8 -0.07 0.00 -0.04 -0.19 0.00 -0.10 0.00 0.00 0.00 16 1 0.18 0.05 -0.07 0.02 0.15 -0.39 -0.06 0.00 -0.02 17 1 0.03 0.22 -0.16 0.25 -0.06 -0.17 0.02 -0.07 0.03 18 1 0.04 -0.21 -0.16 0.25 0.06 -0.17 -0.02 -0.07 -0.03 19 1 0.18 -0.05 -0.07 0.02 -0.15 -0.39 0.06 0.00 0.02 28 29 30 A A A Frequencies -- 1025.1523 1049.1271 1103.5181 Red. masses -- 1.7304 1.1966 1.8017 Frc consts -- 1.0715 0.7760 1.2927 IR Inten -- 38.3162 2.1922 3.3060 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.00 0.00 -0.03 -0.01 0.04 -0.01 2 6 -0.01 0.00 0.03 0.00 0.00 0.03 -0.01 -0.04 -0.01 3 6 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 -0.02 0.06 -0.01 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.08 0.15 0.04 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.08 -0.15 0.03 6 6 -0.01 0.03 -0.02 0.00 -0.01 0.01 -0.02 -0.06 -0.01 7 6 0.07 0.02 -0.04 -0.06 0.02 0.06 0.00 -0.01 0.01 8 6 0.07 -0.02 -0.04 0.06 0.02 -0.06 0.00 0.01 0.01 9 1 -0.09 -0.03 0.05 -0.03 -0.01 0.01 -0.53 0.06 -0.27 10 1 -0.02 0.05 -0.03 -0.01 0.03 -0.02 -0.02 0.31 -0.01 11 1 -0.02 -0.05 -0.03 0.01 0.03 0.02 -0.02 -0.31 -0.01 12 1 -0.09 0.03 0.05 0.03 -0.01 -0.01 -0.53 -0.06 -0.27 13 16 0.06 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 14 8 0.03 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 15 8 -0.11 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.25 -0.15 0.36 -0.29 -0.11 0.31 -0.04 0.01 -0.03 17 1 -0.30 -0.19 0.35 -0.32 -0.22 0.38 0.05 -0.03 -0.02 18 1 -0.30 0.19 0.35 0.32 -0.22 -0.38 0.05 0.03 -0.02 19 1 -0.25 0.14 0.35 0.29 -0.11 -0.31 -0.04 -0.01 -0.03 31 32 33 A A A Frequencies -- 1165.0154 1193.3620 1223.2079 Red. masses -- 1.3488 1.0583 17.7468 Frc consts -- 1.0786 0.8880 15.6448 IR Inten -- 11.2429 1.5622 220.8439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.03 0.02 -0.04 0.01 0.00 0.00 0.01 2 6 0.04 0.07 0.03 0.02 0.04 0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.00 7 6 -0.01 -0.05 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 8 6 0.01 -0.05 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 9 1 0.30 -0.06 0.15 0.26 0.02 0.13 0.00 0.01 0.02 10 1 -0.24 0.51 -0.11 -0.26 0.57 -0.13 -0.01 0.02 0.01 11 1 0.24 0.51 0.12 -0.26 -0.57 -0.13 -0.01 -0.02 0.01 12 1 -0.30 -0.05 -0.15 0.26 -0.02 0.13 0.00 -0.01 0.02 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 16 1 0.17 -0.03 0.06 0.03 0.00 0.00 0.05 0.02 -0.02 17 1 -0.03 0.05 0.01 -0.01 0.04 -0.01 0.13 0.13 -0.19 18 1 0.03 0.05 -0.01 -0.01 -0.04 -0.01 0.13 -0.13 -0.19 19 1 -0.17 -0.03 -0.06 0.03 0.00 0.00 0.05 -0.02 -0.02 34 35 36 A A A Frequencies -- 1268.8151 1304.7073 1314.1272 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1973 IR Inten -- 0.0139 13.4105 56.0066 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.03 0.02 0.05 0.00 0.06 -0.01 0.03 2 6 0.05 0.08 0.03 -0.02 0.05 0.00 0.06 0.01 0.03 3 6 0.01 -0.03 0.00 -0.04 -0.03 -0.02 0.01 -0.02 0.00 4 6 0.00 -0.03 0.00 0.00 0.02 0.00 -0.01 -0.05 -0.01 5 6 0.00 -0.03 0.00 0.00 0.02 0.00 -0.01 0.05 -0.01 6 6 -0.01 -0.03 0.00 0.04 -0.03 0.02 0.01 0.02 0.00 7 6 0.00 -0.03 0.01 0.01 0.00 0.01 0.02 0.01 0.00 8 6 0.00 -0.03 -0.01 -0.01 0.00 -0.01 0.02 -0.01 0.00 9 1 -0.61 -0.04 -0.29 0.00 -0.02 0.00 -0.18 -0.02 -0.09 10 1 -0.05 0.07 -0.02 0.10 -0.20 0.05 -0.05 0.03 -0.02 11 1 0.05 0.07 0.02 -0.10 -0.20 -0.05 -0.05 -0.03 -0.02 12 1 0.61 -0.04 0.29 0.00 -0.02 0.00 -0.18 0.02 -0.09 13 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.07 -0.01 0.00 0.43 -0.01 0.28 -0.38 0.01 -0.26 17 1 -0.05 0.12 0.00 0.15 -0.39 0.02 -0.19 0.45 0.00 18 1 0.05 0.12 0.00 -0.15 -0.39 -0.02 -0.19 -0.45 0.00 19 1 -0.07 -0.01 0.00 -0.43 -0.01 -0.28 -0.38 -0.01 -0.26 37 38 39 A A A Frequencies -- 1354.7698 1381.9488 1449.3246 Red. masses -- 2.0052 1.9510 6.6483 Frc consts -- 2.1684 2.1953 8.2280 IR Inten -- 0.1100 1.9012 28.9194 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.04 -0.05 0.07 -0.02 -0.17 0.36 -0.08 2 6 0.06 0.08 0.04 -0.05 -0.07 -0.02 -0.17 -0.36 -0.08 3 6 -0.10 -0.08 -0.05 -0.06 0.00 -0.03 0.19 0.11 0.10 4 6 -0.04 0.07 -0.02 0.02 0.15 0.01 -0.03 -0.17 -0.02 5 6 0.04 0.07 0.02 0.02 -0.15 0.01 -0.03 0.17 -0.02 6 6 0.10 -0.08 0.05 -0.06 0.00 -0.03 0.19 -0.11 0.10 7 6 -0.06 -0.06 -0.01 0.07 0.04 0.03 0.04 -0.02 0.02 8 6 0.06 -0.06 0.01 0.07 -0.04 0.03 0.04 0.02 0.02 9 1 0.19 -0.05 0.09 0.47 0.02 0.23 0.02 0.04 0.00 10 1 0.20 -0.45 0.10 0.13 -0.14 0.06 -0.22 0.31 -0.11 11 1 -0.20 -0.45 -0.10 0.13 0.14 0.06 -0.22 -0.31 -0.11 12 1 -0.19 -0.05 -0.09 0.47 -0.02 0.23 0.02 -0.04 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.17 -0.04 -0.14 -0.26 -0.04 -0.17 -0.26 -0.03 -0.10 17 1 -0.10 0.31 0.02 -0.01 0.21 -0.01 0.02 -0.07 0.02 18 1 0.10 0.31 -0.02 -0.01 -0.21 -0.01 0.02 0.07 0.02 19 1 0.17 -0.04 0.14 -0.26 0.04 -0.17 -0.26 0.03 -0.10 40 41 42 A A A Frequencies -- 1532.4646 1640.6388 1652.0361 Red. masses -- 7.0170 9.5788 9.8629 Frc consts -- 9.7092 15.1910 15.8596 IR Inten -- 73.3087 3.5653 2.3306 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 0.09 0.43 0.17 0.16 -0.14 -0.06 -0.05 2 6 0.28 -0.26 0.09 -0.43 0.17 -0.16 -0.14 0.06 -0.05 3 6 -0.16 0.05 -0.07 0.00 0.05 -0.01 -0.29 0.21 -0.14 4 6 0.08 -0.02 0.04 0.08 -0.05 0.04 0.28 -0.32 0.14 5 6 0.08 0.02 0.04 -0.09 -0.05 -0.04 0.28 0.32 0.14 6 6 -0.16 -0.05 -0.07 0.00 0.05 0.01 -0.29 -0.21 -0.14 7 6 -0.17 -0.19 -0.11 -0.31 -0.19 -0.11 0.13 0.07 0.05 8 6 -0.17 0.19 -0.11 0.31 -0.19 0.11 0.13 -0.07 0.05 9 1 0.24 0.04 0.09 -0.09 0.03 -0.03 -0.04 0.18 -0.01 10 1 0.10 -0.08 0.04 0.00 0.12 0.01 0.19 -0.04 0.10 11 1 0.10 0.08 0.04 0.00 0.12 -0.01 0.19 0.04 0.10 12 1 0.24 -0.04 0.09 0.09 0.03 0.03 -0.04 -0.18 -0.01 13 16 -0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.09 0.12 0.06 -0.06 -0.17 -0.06 -0.01 -0.07 -0.03 17 1 -0.24 -0.21 0.14 0.18 0.11 0.07 0.08 0.04 0.04 18 1 -0.24 0.21 0.14 -0.18 0.11 -0.07 0.08 -0.04 0.04 19 1 -0.09 -0.12 0.06 0.06 -0.17 0.06 -0.01 0.06 -0.03 43 44 45 A A A Frequencies -- 1729.2873 2698.7306 2702.1314 Red. masses -- 9.5878 1.0940 1.0953 Frc consts -- 16.8928 4.6943 4.7117 IR Inten -- 0.4877 17.2392 90.0329 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.02 -0.01 0.03 -0.04 0.04 -0.03 0.04 -0.04 8 6 0.01 -0.02 0.01 -0.03 -0.04 -0.04 -0.03 -0.04 -0.04 9 1 -0.08 -0.17 -0.03 0.00 -0.03 0.00 0.00 -0.02 0.00 10 1 -0.03 -0.27 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.27 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 0.03 0.00 -0.03 0.00 0.00 0.02 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.02 0.00 -0.07 0.36 0.07 -0.07 0.38 0.07 17 1 0.01 0.00 -0.02 0.39 0.15 0.42 0.38 0.14 0.42 18 1 -0.01 0.00 0.02 -0.39 0.15 -0.42 0.38 -0.14 0.41 19 1 0.01 -0.02 0.00 0.07 0.36 -0.07 -0.07 -0.38 0.07 46 47 48 A A A Frequencies -- 2744.0348 2748.4185 2753.7103 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4922 53.1488 58.9731 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 0.02 0.03 0.01 0.01 -0.03 -0.02 -0.01 5 6 -0.03 0.02 -0.02 0.03 -0.01 0.01 0.03 -0.02 0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 -0.21 -0.33 -0.19 -0.16 0.36 0.20 0.17 11 1 0.42 -0.24 0.21 -0.33 0.19 -0.16 -0.36 0.20 -0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.16 -0.04 17 1 0.02 0.01 0.02 0.03 0.01 0.03 0.08 0.04 0.09 18 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 19 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 49 50 51 A A A Frequencies -- 2761.0169 2761.6558 2770.5898 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8336 4.7838 IR Inten -- 421.0605 249.3870 21.1493 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 4 6 -0.01 -0.01 0.00 -0.04 -0.02 -0.02 -0.01 -0.01 -0.01 5 6 0.01 -0.01 0.00 -0.04 0.02 -0.02 -0.01 0.01 -0.01 6 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 7 6 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 0.02 0.03 0.01 8 6 0.02 -0.03 0.01 -0.01 0.01 -0.01 0.02 -0.03 0.01 9 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 0.20 0.00 10 1 0.10 0.06 0.05 0.43 0.25 0.21 0.16 0.09 0.08 11 1 -0.10 0.06 -0.05 0.43 -0.25 0.21 0.16 -0.09 0.08 12 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.07 0.55 0.12 0.03 -0.23 -0.05 -0.06 0.52 0.12 17 1 -0.23 -0.11 -0.26 0.11 0.05 0.12 -0.23 -0.11 -0.26 18 1 0.23 -0.11 0.26 0.11 -0.05 0.12 -0.23 0.11 -0.26 19 1 0.07 0.56 -0.12 0.03 0.23 -0.05 -0.06 -0.52 0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 900.024002574.077572756.83593 X 0.99977 -0.00001 0.02126 Y 0.00001 1.00000 0.00011 Z -0.02126 -0.00011 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00521 0.70112 0.65464 1 imaginary frequencies ignored. Zero-point vibrational energy 345404.9 (Joules/Mol) 82.55376 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.93 111.81 140.94 215.68 237.90 (Kelvin) 327.48 347.32 413.87 526.87 590.21 636.66 646.38 699.72 803.36 1019.01 1049.44 1066.55 1169.75 1180.70 1236.65 1286.71 1358.97 1375.30 1376.44 1404.54 1418.12 1474.96 1509.46 1587.71 1676.20 1716.98 1759.92 1825.54 1877.18 1890.73 1949.21 1988.31 2085.25 2204.87 2360.51 2376.91 2488.06 3882.87 3887.76 3948.05 3954.36 3961.97 3972.48 3973.40 3986.26 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095059 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146945 Sum of electronic and thermal Free Energies= 0.099061 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.334 100.780 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.372 29.279 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.948 Vibration 3 0.603 1.951 3.495 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.793 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188812D-43 -43.723970 -100.678161 Total V=0 0.614168D+17 16.788287 38.656460 Vib (Bot) 0.243796D-57 -57.612974 -132.658774 Vib (Bot) 1 0.279987D+01 0.447137 1.029571 Vib (Bot) 2 0.265112D+01 0.423430 0.974983 Vib (Bot) 3 0.209594D+01 0.321379 0.740002 Vib (Bot) 4 0.135269D+01 0.131200 0.302099 Vib (Bot) 5 0.122062D+01 0.086580 0.199358 Vib (Bot) 6 0.866241D+00 -0.062361 -0.143592 Vib (Bot) 7 0.811757D+00 -0.090574 -0.208555 Vib (Bot) 8 0.665647D+00 -0.176756 -0.406996 Vib (Bot) 9 0.498450D+00 -0.302378 -0.696251 Vib (Bot) 10 0.431218D+00 -0.365304 -0.841142 Vib (Bot) 11 0.389890D+00 -0.409058 -0.941891 Vib (Bot) 12 0.381940D+00 -0.418005 -0.962492 Vib (Bot) 13 0.342025D+00 -0.465942 -1.072872 Vib (Bot) 14 0.278798D+00 -0.554711 -1.277268 Vib (V=0) 0.793019D+03 2.899283 6.675847 Vib (V=0) 1 0.334416D+01 0.524287 1.207216 Vib (V=0) 2 0.319786D+01 0.504859 1.162482 Vib (V=0) 3 0.265475D+01 0.424024 0.976352 Vib (V=0) 4 0.194215D+01 0.288282 0.663793 Vib (V=0) 5 0.181906D+01 0.259846 0.598318 Vib (V=0) 6 0.150019D+01 0.176145 0.405590 Vib (V=0) 7 0.145339D+01 0.162382 0.373897 Vib (V=0) 8 0.133252D+01 0.124673 0.287070 Vib (V=0) 9 0.120601D+01 0.081352 0.187319 Vib (V=0) 10 0.116026D+01 0.064557 0.148648 Vib (V=0) 11 0.113405D+01 0.054631 0.125792 Vib (V=0) 12 0.112919D+01 0.052766 0.121499 Vib (V=0) 13 0.110579D+01 0.043673 0.100560 Vib (V=0) 14 0.107248D+01 0.030387 0.069970 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904669D+06 5.956490 13.715324 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011020 -0.000009875 0.000006403 2 6 0.000012997 0.000008055 0.000004443 3 6 -0.000004912 0.000000298 -0.000004674 4 6 0.000002386 0.000005627 0.000000904 5 6 0.000002508 -0.000005552 0.000000951 6 6 -0.000004427 -0.000000273 -0.000003203 7 6 -0.000021570 -0.000001051 0.000007491 8 6 -0.000020203 -0.000000450 0.000007672 9 1 -0.000000050 0.000000027 0.000000038 10 1 -0.000000151 0.000000062 0.000000121 11 1 -0.000000111 -0.000000048 0.000000108 12 1 -0.000000155 -0.000000065 0.000000208 13 16 0.000016616 0.000000947 -0.000013002 14 8 -0.000000998 0.000002766 -0.000001226 15 8 0.000002218 0.000001535 -0.000000618 16 1 0.000001503 -0.000001149 -0.000002065 17 1 0.000002768 -0.000000210 -0.000002176 18 1 0.000001393 0.000000348 -0.000001675 19 1 -0.000000832 -0.000000992 0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021570 RMS 0.000006136 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014170 RMS 0.000002631 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04098 0.00609 0.00667 0.00731 0.00844 Eigenvalues --- 0.00852 0.01084 0.01490 0.01655 0.01703 Eigenvalues --- 0.01806 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03589 Eigenvalues --- 0.03694 0.04569 0.06616 0.07903 0.10307 Eigenvalues --- 0.10513 0.10922 0.11043 0.11050 0.11629 Eigenvalues --- 0.14792 0.14917 0.15919 0.22738 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35680 0.38931 0.42780 Eigenvalues --- 0.49749 0.52279 0.55781 0.59526 0.63732 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R16 R13 D10 D21 D13 1 0.52913 0.52908 -0.29148 0.29145 -0.24289 D24 R21 R22 A29 R3 1 0.24289 0.11455 0.11453 -0.10809 -0.09879 Angle between quadratic step and forces= 90.03 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016189 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75873 0.00001 0.00000 -0.00003 -0.00003 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59703 -0.00001 0.00000 0.00000 0.00000 2.59703 R4 2.75392 0.00000 0.00000 -0.00001 -0.00001 2.75391 R5 2.59699 -0.00001 0.00000 0.00004 0.00004 2.59703 R6 2.56041 0.00000 0.00000 0.00001 0.00001 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73630 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 4.47462 0.00001 0.00000 0.00021 0.00021 4.47484 R14 2.05204 0.00000 0.00000 -0.00001 -0.00001 2.05203 R15 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R16 4.47547 0.00001 0.00000 -0.00063 -0.00063 4.47484 R17 2.04847 0.00000 0.00000 0.00001 0.00001 2.04847 R18 2.05202 0.00000 0.00000 0.00001 0.00001 2.05203 R19 2.69083 0.00000 0.00000 0.00001 0.00001 2.69085 R20 2.69420 0.00000 0.00000 0.00001 0.00001 2.69421 R21 4.68537 0.00000 0.00000 -0.00010 -0.00010 4.68526 R22 4.68524 0.00000 0.00000 0.00003 0.00003 4.68526 A1 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A3 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A4 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A5 2.09118 0.00000 0.00000 -0.00003 -0.00003 2.09115 A6 2.11850 0.00000 0.00000 0.00001 0.00001 2.11851 A7 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A8 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 1.59442 0.00000 0.00000 -0.00002 -0.00002 1.59440 A20 2.16687 0.00000 0.00000 0.00002 0.00002 2.16689 A21 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A22 1.97779 0.00000 0.00000 0.00010 0.00010 1.97789 A23 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A24 1.59427 0.00000 0.00000 0.00013 0.00013 1.59440 A25 2.11523 0.00000 0.00000 -0.00002 -0.00002 2.11521 A26 2.16692 0.00000 0.00000 -0.00003 -0.00003 2.16689 A27 1.97809 0.00000 0.00000 -0.00021 -0.00021 1.97789 A28 1.95092 0.00000 0.00000 -0.00001 -0.00001 1.95092 A29 1.27896 0.00000 0.00000 0.00004 0.00004 1.27900 A30 1.98233 0.00000 0.00000 0.00009 0.00009 1.98242 A31 1.86929 0.00000 0.00000 0.00011 0.00011 1.86940 A32 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A33 1.98260 0.00000 0.00000 -0.00019 -0.00019 1.98242 A34 1.86933 0.00000 0.00000 0.00007 0.00007 1.86940 A35 1.18655 0.00000 0.00000 0.00007 0.00007 1.18662 A36 2.24426 0.00000 0.00000 -0.00007 -0.00007 2.24419 A37 2.43141 0.00000 0.00000 -0.00016 -0.00016 2.43125 A38 2.43117 0.00000 0.00000 0.00008 0.00008 2.43125 A39 1.47358 0.00000 0.00000 0.00008 0.00008 1.47366 A40 1.47354 0.00000 0.00000 0.00012 0.00012 1.47366 A41 0.91239 0.00000 0.00000 0.00004 0.00004 0.91243 D1 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D2 -2.96244 0.00000 0.00000 -0.00001 -0.00001 -2.96244 D3 2.96256 0.00000 0.00000 -0.00012 -0.00012 2.96244 D4 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D5 -0.02539 0.00000 0.00000 0.00005 0.00005 -0.02534 D6 3.13335 0.00000 0.00000 0.00005 0.00005 3.13341 D7 -2.98492 0.00000 0.00000 0.00009 0.00009 -2.98483 D8 0.17382 0.00000 0.00000 0.00010 0.00010 0.17392 D9 -0.79341 0.00000 0.00000 0.00018 0.00018 -0.79322 D10 0.64283 0.00000 0.00000 0.00007 0.00007 0.64290 D11 -2.86165 0.00000 0.00000 0.00008 0.00008 -2.86157 D12 2.16283 0.00000 0.00000 0.00015 0.00015 2.16298 D13 -2.68411 0.00000 0.00000 0.00003 0.00003 -2.68408 D14 0.09459 0.00000 0.00000 0.00004 0.00004 0.09463 D15 0.02528 0.00000 0.00000 0.00006 0.00006 0.02534 D16 -3.13346 0.00000 0.00000 0.00005 0.00005 -3.13341 D17 2.98485 0.00000 0.00000 -0.00002 -0.00002 2.98483 D18 -0.17389 0.00000 0.00000 -0.00002 -0.00002 -0.17392 D19 0.79316 0.00000 0.00000 0.00007 0.00007 0.79322 D20 2.86168 0.00000 0.00000 -0.00011 -0.00011 2.86157 D21 -0.64259 0.00000 0.00000 -0.00031 -0.00031 -0.64290 D22 -2.16312 0.00000 0.00000 0.00014 0.00014 -2.16298 D23 -0.09460 0.00000 0.00000 -0.00003 -0.00003 -0.09463 D24 2.68432 0.00000 0.00000 -0.00024 -0.00024 2.68408 D25 -0.02599 0.00000 0.00000 -0.00001 -0.00001 -0.02600 D26 3.12069 0.00000 0.00000 -0.00001 -0.00001 3.12068 D27 3.13349 0.00000 0.00000 0.00000 0.00000 3.13348 D28 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00302 D29 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D30 -3.13667 0.00000 0.00000 -0.00002 -0.00002 -3.13670 D31 3.13672 0.00000 0.00000 -0.00002 -0.00002 3.13670 D32 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D35 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 0.87978 0.00000 0.00000 -0.00005 -0.00005 0.87973 D38 -1.02191 0.00000 0.00000 0.00016 0.00016 -1.02176 D39 2.68150 0.00000 0.00000 0.00001 0.00001 2.68151 D40 1.34682 0.00000 0.00000 -0.00003 -0.00003 1.34680 D41 3.06237 0.00000 0.00000 -0.00004 -0.00004 3.06233 D42 1.16068 0.00000 0.00000 0.00017 0.00017 1.16084 D43 -1.41909 0.00000 0.00000 0.00002 0.00002 -1.41907 D44 -2.75377 0.00000 0.00000 -0.00002 -0.00002 -2.75379 D45 -0.87976 0.00000 0.00000 0.00003 0.00003 -0.87973 D46 1.02158 0.00000 0.00000 0.00017 0.00017 1.02176 D47 -2.68143 0.00000 0.00000 -0.00009 -0.00009 -2.68151 D48 -1.34684 0.00000 0.00000 0.00004 0.00004 -1.34680 D49 -3.06239 0.00000 0.00000 0.00005 0.00005 -3.06233 D50 -1.16104 0.00000 0.00000 0.00020 0.00020 -1.16084 D51 1.41913 0.00000 0.00000 -0.00006 -0.00006 1.41907 D52 2.75372 0.00000 0.00000 0.00007 0.00007 2.75379 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001076 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy= 7.958056D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 2.3679 -DE/DX = 0.0 ! ! R14 R(7,18) 1.0859 -DE/DX = 0.0 ! ! R15 R(7,19) 1.084 -DE/DX = 0.0 ! ! R16 R(8,13) 2.3683 -DE/DX = 0.0 ! ! R17 R(8,16) 1.084 -DE/DX = 0.0 ! ! R18 R(8,17) 1.0859 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4239 -DE/DX = 0.0 ! ! R20 R(13,15) 1.4257 -DE/DX = 0.0 ! ! R21 R(13,17) 2.4794 -DE/DX = 0.0 ! ! R22 R(13,18) 2.4793 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9774 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8146 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3816 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.977 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8156 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3813 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4125 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1424 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4377 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6236 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7815 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5943 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7816 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4124 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1426 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,7,13) 91.3535 -DE/DX = 0.0 ! ! A20 A(1,7,18) 124.1527 -DE/DX = 0.0 ! ! A21 A(1,7,19) 121.1933 -DE/DX = 0.0 ! ! A22 A(13,7,19) 113.3189 -DE/DX = 0.0 ! ! A23 A(18,7,19) 111.7794 -DE/DX = 0.0 ! ! A24 A(2,8,13) 91.3451 -DE/DX = 0.0 ! ! A25 A(2,8,16) 121.1938 -DE/DX = 0.0 ! ! A26 A(2,8,17) 124.1555 -DE/DX = 0.0 ! ! A27 A(13,8,16) 113.3364 -DE/DX = 0.0 ! ! A28 A(16,8,17) 111.7797 -DE/DX = 0.0 ! ! A29 A(7,13,8) 73.2788 -DE/DX = 0.0 ! ! A30 A(7,13,14) 113.5789 -DE/DX = 0.0 ! ! A31 A(7,13,15) 107.1024 -DE/DX = 0.0 ! ! A32 A(7,13,17) 67.9871 -DE/DX = 0.0 ! ! A33 A(8,13,14) 113.5947 -DE/DX = 0.0 ! ! A34 A(8,13,15) 107.1048 -DE/DX = 0.0 ! ! A35 A(8,13,18) 67.9843 -DE/DX = 0.0 ! ! A36 A(14,13,15) 128.5865 -DE/DX = 0.0 ! ! A37 A(14,13,17) 139.3097 -DE/DX = 0.0 ! ! A38 A(14,13,18) 139.2957 -DE/DX = 0.0 ! ! A39 A(15,13,17) 84.4301 -DE/DX = 0.0 ! ! A40 A(15,13,18) 84.4276 -DE/DX = 0.0 ! ! A41 A(17,13,18) 52.2759 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0044 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7351 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7421 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0025 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4549 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5278 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0233 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9593 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) -45.4589 -DE/DX = 0.0 ! ! D10 D(2,1,7,18) 36.8315 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -163.9607 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) 123.9211 -DE/DX = 0.0 ! ! D13 D(6,1,7,18) -153.7884 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 5.4194 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4486 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.534 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0192 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9634 -DE/DX = 0.0 ! ! D19 D(1,2,8,13) 45.4446 -DE/DX = 0.0 ! ! D20 D(1,2,8,16) 163.962 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) -36.8176 -DE/DX = 0.0 ! ! D22 D(3,2,8,13) -123.9374 -DE/DX = 0.0 ! ! D23 D(3,2,8,16) -5.42 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) 153.8004 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4892 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8024 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5356 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1727 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0013 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7181 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7206 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0012 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4897 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5352 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8019 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1732 -DE/DX = 0.0 ! ! D37 D(1,7,13,8) 50.4075 -DE/DX = 0.0 ! ! D38 D(1,7,13,14) -58.5514 -DE/DX = 0.0 ! ! D39 D(1,7,13,15) 153.6387 -DE/DX = 0.0 ! ! D40 D(1,7,13,17) 77.1673 -DE/DX = 0.0 ! ! D41 D(19,7,13,8) 175.4609 -DE/DX = 0.0 ! ! D42 D(19,7,13,14) 66.502 -DE/DX = 0.0 ! ! D43 D(19,7,13,15) -81.3079 -DE/DX = 0.0 ! ! D44 D(19,7,13,17) -157.7794 -DE/DX = 0.0 ! ! D45 D(2,8,13,7) -50.4066 -DE/DX = 0.0 ! ! D46 D(2,8,13,14) 58.5323 -DE/DX = 0.0 ! ! D47 D(2,8,13,15) -153.6345 -DE/DX = 0.0 ! ! D48 D(2,8,13,18) -77.1683 -DE/DX = 0.0 ! ! D49 D(16,8,13,7) -175.4617 -DE/DX = 0.0 ! ! D50 D(16,8,13,14) -66.5229 -DE/DX = 0.0 ! ! D51 D(16,8,13,15) 81.3103 -DE/DX = 0.0 ! ! D52 D(16,8,13,18) 157.7766 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RPM6|ZDO|C8H8O2S1|TW2115|15-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.6490215359,-0.7084743268,0.6696906305|C,- 0.6619861875,0.7505709287,0.6228068705|C,-1.8130333071,1.4048056621,0. 0138511651|C,-2.8575154043,0.6900085645,-0.4697810122|C,-2.8446228536, -0.7571745459,-0.4233336964|C,-1.7878711809,-1.4207893129,0.1045622571 |C,0.4978361036,-1.3701195344,1.037942576|C,0.472722406,1.4547550932,0 .9471117987|H,-1.8049985588,2.4941124902,-0.0209276871|H,-3.728316844, 1.1762906726,-0.9083227805|H,-3.7063718177,-1.2859971749,-0.829314113| H,-1.7604297948,-2.5097693325,0.1396879022|S,1.8122615381,0.0100212009 ,-0.3671564581|O,1.4247830515,-0.0378446851,-1.7365140428|O,3.12656669 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IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 14:28:10 2017.