Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4416. 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 07-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoTS.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 0.54594 -0.41911 1.74919 C 0.16352 0.78917 1.21969 C -1.04957 0.90891 0.38668 C -1.55827 -0.36299 -0.19429 C -0.72026 -1.56532 0.05122 C 0.09133 -1.63614 1.15853 H -1.28417 3.01879 0.62113 H 1.28958 -0.47108 2.54695 H 0.58429 1.72007 1.60382 C -1.64378 2.09623 0.19156 C -2.70659 -0.46195 -0.87896 H -0.93302 -2.44738 -0.55528 H 0.50489 -2.58033 1.49986 H -3.06745 -1.38761 -1.30423 S 1.40961 0.36555 -0.78725 O 0.67775 -0.82483 -1.18546 O 2.76261 0.5254 -0.37159 H -2.53659 2.22821 -0.40063 H -3.36813 0.37315 -1.06095 Add virtual bond connecting atoms O16 and C5 Dist= 3.79D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3735 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4271 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0918 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4764 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0914 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.488 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.342 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.486 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3406 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3747 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0914 calculate D2E/DX2 analytically ! ! R12 R(5,16) 2.008 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0858 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0793 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0795 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0807 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0808 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.453 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4244 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1285 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.8753 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 118.6054 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.1725 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.4841 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.4981 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.5863 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.1713 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.2393 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.7416 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7351 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5116 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5109 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.8832 calculate D2E/DX2 analytically ! ! A15 A(4,5,16) 89.5703 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 121.4041 calculate D2E/DX2 analytically ! ! A17 A(6,5,16) 95.9722 calculate D2E/DX2 analytically ! ! A18 A(12,5,16) 95.2504 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 118.5226 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 119.348 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 121.5236 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.4254 calculate D2E/DX2 analytically ! ! A23 A(3,10,18) 123.6533 calculate D2E/DX2 analytically ! ! A24 A(7,10,18) 112.9177 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.3825 calculate D2E/DX2 analytically ! ! A26 A(4,11,19) 123.5903 calculate D2E/DX2 analytically ! ! A27 A(14,11,19) 113.0271 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 130.5681 calculate D2E/DX2 analytically ! ! A29 A(5,16,15) 118.947 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 22.0494 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -173.9571 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -165.2263 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -1.2328 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.5686 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 171.7842 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -172.3194 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -1.1038 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -18.9706 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 160.4166 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 176.4274 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -4.1853 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -4.6401 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.1213 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 175.9867 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -5.2519 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -0.0969 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) -179.3503 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 179.2424 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) -0.0111 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 26.7795 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -165.572 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,16) -69.9021 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) -152.0249 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,12) 15.6236 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,16) 111.2935 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 179.5764 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) -0.581 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -1.7187 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) 178.1239 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -25.2927 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 163.6915 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 167.6242 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -3.3916 calculate D2E/DX2 analytically ! ! D35 D(16,5,6,1) 67.7394 calculate D2E/DX2 analytically ! ! D36 D(16,5,6,13) -103.2763 calculate D2E/DX2 analytically ! ! D37 D(4,5,16,15) 67.8507 calculate D2E/DX2 analytically ! ! D38 D(6,5,16,15) -52.7933 calculate D2E/DX2 analytically ! ! D39 D(12,5,16,15) -175.1871 calculate D2E/DX2 analytically ! ! D40 D(17,15,16,5) 108.2536 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 0.545938 -0.419112 1.749189 2 6 0 0.163515 0.789165 1.219691 3 6 0 -1.049572 0.908906 0.386675 4 6 0 -1.558274 -0.362987 -0.194294 5 6 0 -0.720259 -1.565318 0.051220 6 6 0 0.091333 -1.636136 1.158527 7 1 0 -1.284168 3.018790 0.621131 8 1 0 1.289576 -0.471076 2.546952 9 1 0 0.584288 1.720070 1.603820 10 6 0 -1.643783 2.096232 0.191562 11 6 0 -2.706586 -0.461949 -0.878958 12 1 0 -0.933017 -2.447379 -0.555279 13 1 0 0.504889 -2.580328 1.499855 14 1 0 -3.067450 -1.387607 -1.304226 15 16 0 1.409613 0.365552 -0.787245 16 8 0 0.677752 -0.824831 -1.185462 17 8 0 2.762614 0.525399 -0.371591 18 1 0 -2.536591 2.228212 -0.400633 19 1 0 -3.368126 0.373146 -1.060946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373517 0.000000 3 C 2.483088 1.476426 0.000000 4 C 2.864958 2.508259 1.487956 0.000000 5 C 2.408348 2.773080 2.518484 1.485983 0.000000 6 C 1.427128 2.427146 2.893900 2.484399 1.374709 7 H 4.054747 2.724938 2.135794 3.489480 4.653691 8 H 1.091844 2.148917 3.470268 3.954284 3.386072 9 H 2.144459 1.091416 2.192927 3.487537 3.860853 10 C 3.680766 2.455972 1.341976 2.490774 3.778828 11 C 4.181854 3.769230 2.495349 1.340589 2.455229 12 H 3.407601 3.850730 3.487909 2.205889 1.091393 13 H 2.175938 3.398310 3.978728 3.470358 2.151691 14 H 4.828861 4.641942 3.493558 2.135277 2.716270 15 S 2.791976 2.400000 2.778653 3.112991 2.994601 16 O 2.965495 2.941799 2.908798 2.489081 2.008018 17 O 3.209901 3.058932 3.905740 4.414831 4.084149 18 H 4.596960 3.462207 2.138141 2.777407 4.230142 19 H 4.883076 4.224555 2.785379 2.137415 3.464932 6 7 8 9 10 6 C 0.000000 7 H 4.883557 0.000000 8 H 2.172757 4.744693 0.000000 9 H 3.421317 2.478604 2.487579 0.000000 10 C 4.228028 1.079336 4.554506 2.664633 0.000000 11 C 3.654916 4.048343 5.263673 4.664252 2.969824 12 H 2.155119 5.602343 4.297619 4.932703 4.659116 13 H 1.085832 5.943316 2.482154 4.302387 5.310239 14 H 4.013082 5.128687 5.886873 5.607992 4.049857 15 S 3.087174 4.034805 3.439655 2.869333 3.643699 16 O 2.548801 4.678283 3.798735 3.776950 3.977226 17 O 3.761547 4.855815 3.417703 3.174050 4.711793 18 H 4.926474 1.799327 5.532989 3.743785 1.079453 19 H 4.575055 3.764531 5.951792 4.953459 2.740650 11 12 13 14 15 11 C 0.000000 12 H 2.681837 0.000000 13 H 4.523257 2.511737 0.000000 14 H 1.080703 2.497968 4.695430 0.000000 15 S 4.199555 3.668011 3.837650 4.835797 0.000000 16 O 3.417510 2.371575 3.212877 3.789111 1.453000 17 O 5.580719 4.746455 4.271437 6.206371 1.424405 18 H 2.737638 4.945353 5.998709 3.764630 4.380810 19 H 1.080805 3.760428 5.502813 1.802732 4.785578 16 17 18 19 16 O 0.000000 17 O 2.613839 0.000000 18 H 4.502114 5.566147 0.000000 19 H 4.221348 6.171253 2.137460 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 0.545938 -0.419112 1.749189 2 6 0 0.163515 0.789165 1.219691 3 6 0 -1.049572 0.908906 0.386675 4 6 0 -1.558274 -0.362987 -0.194294 5 6 0 -0.720259 -1.565318 0.051220 6 6 0 0.091333 -1.636136 1.158527 7 1 0 -1.284168 3.018790 0.621131 8 1 0 1.289576 -0.471076 2.546952 9 1 0 0.584288 1.720070 1.603820 10 6 0 -1.643783 2.096232 0.191562 11 6 0 -2.706586 -0.461949 -0.878958 12 1 0 -0.933017 -2.447379 -0.555279 13 1 0 0.504889 -2.580328 1.499855 14 1 0 -3.067450 -1.387607 -1.304226 15 16 0 1.409613 0.365552 -0.787245 16 8 0 0.677752 -0.824831 -1.185462 17 8 0 2.762614 0.525399 -0.371591 18 1 0 -2.536591 2.228212 -0.400633 19 1 0 -3.368126 0.373146 -1.060946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5262867 0.9359696 0.8594873 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 346.9675634271 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=1902523. 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) = 0.547201253454E-02 A.U. after 20 cycles NFock= 19 Conv=0.84D-08 -V/T= 1.0002 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=1.41D-02 Max=1.61D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=3.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.24D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.53D-05 Max=4.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.78D-06 Max=8.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.90D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.03D-07 Max=9.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.25D-08 Max=2.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=4.20D-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 -- -1.17491 -1.10988 -1.07854 -1.01741 -0.99418 Alpha occ. eigenvalues -- -0.90315 -0.84703 -0.77300 -0.74566 -0.71991 Alpha occ. eigenvalues -- -0.63453 -0.61015 -0.60098 -0.58284 -0.54661 Alpha occ. eigenvalues -- -0.54315 -0.52819 -0.52374 -0.51335 -0.49293 Alpha occ. eigenvalues -- -0.47589 -0.45549 -0.44297 -0.43645 -0.42839 Alpha occ. eigenvalues -- -0.40420 -0.37755 -0.34907 -0.31613 Alpha virt. eigenvalues -- -0.03172 -0.01508 0.01503 0.02683 0.04626 Alpha virt. eigenvalues -- 0.08253 0.10032 0.13382 0.13567 0.14958 Alpha virt. eigenvalues -- 0.16375 0.17495 0.18795 0.19487 0.20415 Alpha virt. eigenvalues -- 0.20971 0.21137 0.21309 0.21731 0.22111 Alpha virt. eigenvalues -- 0.22259 0.22726 0.23431 0.27887 0.28874 Alpha virt. eigenvalues -- 0.29376 0.30007 0.33082 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.021060 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.316460 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909684 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.994077 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.922972 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.325368 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 H 0.839422 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852962 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.831491 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.395913 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.334535 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853292 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 0.831260 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841609 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.820735 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.614731 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.615453 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838308 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.840670 Mulliken charges: 1 1 C -0.021060 2 C -0.316460 3 C 0.090316 4 C 0.005923 5 C 0.077028 6 C -0.325368 7 H 0.160578 8 H 0.147038 9 H 0.168509 10 C -0.395913 11 C -0.334535 12 H 0.146708 13 H 0.168740 14 H 0.158391 15 S 1.179265 16 O -0.614731 17 O -0.615453 18 H 0.161692 19 H 0.159330 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.125978 2 C -0.147951 3 C 0.090316 4 C 0.005923 5 C 0.223736 6 C -0.156628 10 C -0.073642 11 C -0.016814 15 S 1.179265 16 O -0.614731 17 O -0.615453 APT charges: 1 1 C -0.021060 2 C -0.316460 3 C 0.090316 4 C 0.005923 5 C 0.077028 6 C -0.325368 7 H 0.160578 8 H 0.147038 9 H 0.168509 10 C -0.395913 11 C -0.334535 12 H 0.146708 13 H 0.168740 14 H 0.158391 15 S 1.179265 16 O -0.614731 17 O -0.615453 18 H 0.161692 19 H 0.159330 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.125978 2 C -0.147951 3 C 0.090316 4 C 0.005923 5 C 0.223736 6 C -0.156628 10 C -0.073642 11 C -0.016814 15 S 1.179265 16 O -0.614731 17 O -0.615453 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1480 Y= 0.4195 Z= 0.0233 Tot= 2.1887 N-N= 3.469675634271D+02 E-N=-6.221738109607D+02 KE=-3.449786011606D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 91.566 13.284 97.394 27.193 3.642 63.525 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 0.000030729 0.000048653 0.000034367 2 6 -0.001694363 0.000593488 0.002755211 3 6 -0.000022542 0.000009421 -0.000014184 4 6 -0.000014782 0.000004882 -0.000003466 5 6 -0.006240405 -0.003332580 0.005534659 6 6 -0.000027364 -0.000065362 -0.000004376 7 1 -0.000004998 -0.000005299 -0.000001067 8 1 -0.000008657 -0.000008265 -0.000005970 9 1 -0.000005275 -0.000010005 0.000000098 10 6 0.000008092 0.000005844 0.000006585 11 6 -0.000001405 0.000012383 0.000000020 12 1 -0.000007902 0.000003246 0.000005357 13 1 0.000006315 0.000007327 0.000004505 14 1 -0.000002599 -0.000003159 0.000002732 15 16 0.001682725 -0.000582490 -0.002765940 16 8 0.006300615 0.003339877 -0.005544376 17 8 0.000001912 -0.000015576 -0.000001868 18 1 -0.000002893 0.000000357 -0.000000532 19 1 0.000002798 -0.000002741 -0.000001754 ------------------------------------------------------------------- Cartesian Forces: Max 0.006300615 RMS 0.001796298 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011689769 RMS 0.001826588 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02663 0.00191 0.00794 0.01061 0.01164 Eigenvalues --- 0.01706 0.01833 0.01939 0.01975 0.02079 Eigenvalues --- 0.02379 0.02864 0.03930 0.04411 0.04520 Eigenvalues --- 0.04723 0.06821 0.07826 0.08527 0.08549 Eigenvalues --- 0.08659 0.10179 0.10500 0.10687 0.10800 Eigenvalues --- 0.10958 0.13838 0.14106 0.14847 0.15598 Eigenvalues --- 0.17898 0.19204 0.25991 0.26312 0.26850 Eigenvalues --- 0.26934 0.27240 0.27927 0.27944 0.28095 Eigenvalues --- 0.29839 0.36946 0.37844 0.39048 0.45794 Eigenvalues --- 0.49696 0.56953 0.60283 0.72470 0.75594 Eigenvalues --- 0.77074 Eigenvectors required to have negative eigenvalues: R12 D1 D9 D31 D21 1 0.76912 -0.21481 0.21077 0.19341 -0.18182 D3 D10 D32 R18 D24 1 -0.17638 0.17124 0.15521 -0.14782 -0.14490 RFO step: Lambda0=3.362845158D-03 Lambda=-9.39157392D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04922936 RMS(Int)= 0.00142054 Iteration 2 RMS(Cart)= 0.00188818 RMS(Int)= 0.00060062 Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00060062 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59557 0.00008 0.00000 0.02950 0.02960 2.62517 R2 2.69688 0.00058 0.00000 -0.03293 -0.03288 2.66400 R3 2.06329 -0.00001 0.00000 0.00060 0.00060 2.06388 R4 2.79004 0.00020 0.00000 0.00241 0.00252 2.79256 R5 2.06248 -0.00001 0.00000 0.00020 0.00020 2.06267 R6 2.81183 0.00051 0.00000 0.00003 -0.00002 2.81181 R7 2.53597 0.00000 0.00000 -0.00132 -0.00132 2.53465 R8 2.80810 0.00040 0.00000 0.00729 0.00713 2.81523 R9 2.53335 0.00000 0.00000 -0.00183 -0.00183 2.53152 R10 2.59782 0.00048 0.00000 0.02997 0.02992 2.62774 R11 2.06243 0.00000 0.00000 0.00022 0.00022 2.06265 R12 3.79460 0.01169 0.00000 -0.18612 -0.18612 3.60849 R13 2.05193 0.00000 0.00000 -0.00118 -0.00118 2.05075 R14 2.03965 -0.00001 0.00000 -0.00019 -0.00019 2.03946 R15 2.03987 0.00000 0.00000 -0.00044 -0.00044 2.03943 R16 2.04223 0.00000 0.00000 0.00024 0.00024 2.04247 R17 2.04242 0.00000 0.00000 0.00084 0.00084 2.04327 R18 2.74577 -0.00040 0.00000 0.03894 0.03894 2.78471 R19 2.69174 0.00000 0.00000 0.01115 0.01115 2.70289 A1 2.09664 0.00022 0.00000 -0.00629 -0.00758 2.08906 A2 2.10967 -0.00003 0.00000 -0.00969 -0.00910 2.10057 A3 2.07006 -0.00011 0.00000 0.01409 0.01464 2.08470 A4 2.11486 -0.00042 0.00000 -0.01801 -0.02087 2.09399 A5 2.10284 0.00027 0.00000 -0.00981 -0.01115 2.09169 A6 2.03327 0.00023 0.00000 0.00094 -0.00070 2.03258 A7 2.01736 0.00019 0.00000 -0.00875 -0.00991 2.00745 A8 2.11484 -0.00010 0.00000 0.00669 0.00726 2.12210 A9 2.15093 -0.00009 0.00000 0.00212 0.00269 2.15362 A10 2.02007 0.00064 0.00000 -0.00947 -0.01084 2.00923 A11 2.15959 -0.00036 0.00000 0.00685 0.00753 2.16712 A12 2.10332 -0.00029 0.00000 0.00269 0.00338 2.10670 A13 2.10331 -0.00123 0.00000 -0.02112 -0.02349 2.07983 A14 2.04000 0.00045 0.00000 0.00736 0.00687 2.04687 A15 1.56330 0.00204 0.00000 0.03140 0.03196 1.59526 A16 2.11890 0.00053 0.00000 -0.00263 -0.00310 2.11580 A17 1.67503 0.00223 0.00000 0.03817 0.03867 1.71370 A18 1.66243 -0.00321 0.00000 0.00470 0.00448 1.66691 A19 2.06861 0.00069 0.00000 -0.01054 -0.01197 2.05664 A20 2.08302 -0.00012 0.00000 0.01669 0.01735 2.10037 A21 2.12099 -0.00045 0.00000 -0.00792 -0.00725 2.11373 A22 2.15418 0.00000 0.00000 -0.00035 -0.00035 2.15383 A23 2.15816 0.00000 0.00000 0.00037 0.00037 2.15853 A24 1.97079 0.00000 0.00000 -0.00003 -0.00003 1.97075 A25 2.15343 0.00000 0.00000 0.00147 0.00147 2.15490 A26 2.15706 0.00000 0.00000 -0.00169 -0.00169 2.15537 A27 1.97269 0.00000 0.00000 0.00021 0.00021 1.97291 A28 2.27884 -0.00004 0.00000 -0.03932 -0.03932 2.23953 A29 2.07602 0.00896 0.00000 0.01443 0.01443 2.09044 D1 0.38483 -0.00067 0.00000 0.10804 0.10771 0.49255 D2 -3.03612 -0.00030 0.00000 -0.00590 -0.00546 -3.04158 D3 -2.88374 0.00003 0.00000 0.09156 0.09127 -2.79248 D4 -0.02152 0.00039 0.00000 -0.02238 -0.02190 -0.04342 D5 0.00992 0.00047 0.00000 -0.00159 -0.00160 0.00833 D6 2.99820 0.00132 0.00000 -0.01506 -0.01523 2.98297 D7 -3.00754 -0.00021 0.00000 0.01619 0.01639 -2.99115 D8 -0.01926 0.00063 0.00000 0.00272 0.00277 -0.01650 D9 -0.33110 0.00073 0.00000 -0.10379 -0.10333 -0.43443 D10 2.79980 0.00015 0.00000 -0.09789 -0.09754 2.70225 D11 3.07924 0.00037 0.00000 0.00732 0.00759 3.08683 D12 -0.07305 -0.00021 0.00000 0.01322 0.01338 -0.05967 D13 -0.08099 -0.00062 0.00000 0.00331 0.00346 -0.07753 D14 3.03899 -0.00125 0.00000 0.00730 0.00727 3.04626 D15 3.07155 -0.00004 0.00000 -0.00276 -0.00247 3.06907 D16 -0.09166 -0.00066 0.00000 0.00123 0.00134 -0.09033 D17 -0.00169 0.00031 0.00000 -0.00618 -0.00613 -0.00783 D18 -3.13025 0.00031 0.00000 -0.00534 -0.00529 -3.13554 D19 3.12837 -0.00031 0.00000 0.00012 0.00007 3.12844 D20 -0.00019 -0.00031 0.00000 0.00097 0.00092 0.00072 D21 0.46739 0.00014 0.00000 0.09830 0.09785 0.56524 D22 -2.88978 -0.00104 0.00000 0.01506 0.01478 -2.87500 D23 -1.22002 -0.00359 0.00000 0.03663 0.03674 -1.18328 D24 -2.65333 0.00074 0.00000 0.09439 0.09412 -2.55921 D25 0.27268 -0.00044 0.00000 0.01115 0.01105 0.28373 D26 1.94244 -0.00298 0.00000 0.03272 0.03301 1.97544 D27 3.13420 0.00032 0.00000 -0.00121 -0.00112 3.13308 D28 -0.01014 0.00032 0.00000 -0.00245 -0.00236 -0.01250 D29 -0.03000 -0.00032 0.00000 0.00282 0.00273 -0.02727 D30 3.10885 -0.00032 0.00000 0.00158 0.00149 3.11034 D31 -0.44144 -0.00008 0.00000 -0.10181 -0.10135 -0.54279 D32 2.85696 -0.00098 0.00000 -0.09028 -0.08986 2.76710 D33 2.92559 0.00118 0.00000 -0.01586 -0.01599 2.90960 D34 -0.05919 0.00028 0.00000 -0.00432 -0.00451 -0.06370 D35 1.18228 0.00347 0.00000 -0.04525 -0.04545 1.13682 D36 -1.80251 0.00257 0.00000 -0.03372 -0.03397 -1.83648 D37 1.18422 -0.00023 0.00000 0.02178 0.02169 1.20591 D38 -0.92142 0.00066 0.00000 0.03734 0.03752 -0.88390 D39 -3.05759 0.00031 0.00000 0.03247 0.03239 -3.02521 D40 1.88938 0.00000 0.00000 -0.04452 -0.04452 1.84487 Item Value Threshold Converged? Maximum Force 0.011690 0.000450 NO RMS Force 0.001827 0.000300 NO Maximum Displacement 0.153117 0.001800 NO RMS Displacement 0.049612 0.001200 NO Predicted change in Energy= 1.389313D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.539089 -0.417661 1.731909 2 6 0 0.205789 0.795015 1.141860 3 6 0 -1.043174 0.917938 0.361635 4 6 0 -1.553700 -0.355799 -0.213643 5 6 0 -0.675942 -1.541104 -0.003962 6 6 0 0.087651 -1.622271 1.155324 7 1 0 -1.294239 3.021169 0.628279 8 1 0 1.254639 -0.452111 2.556298 9 1 0 0.629964 1.722781 1.530116 10 6 0 -1.658017 2.099161 0.201295 11 6 0 -2.720626 -0.474684 -0.860743 12 1 0 -0.873548 -2.424133 -0.614372 13 1 0 0.459018 -2.575863 1.516471 14 1 0 -3.077102 -1.404479 -1.280978 15 16 0 1.421942 0.374566 -0.739845 16 8 0 0.659889 -0.814947 -1.159190 17 8 0 2.777973 0.446011 -0.290565 18 1 0 -2.573156 2.226604 -0.356373 19 1 0 -3.404757 0.348556 -1.013529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389183 0.000000 3 C 2.482948 1.477758 0.000000 4 C 2.858105 2.501512 1.487948 0.000000 5 C 2.398265 2.747328 2.513048 1.489757 0.000000 6 C 1.409728 2.420208 2.891603 2.484362 1.390542 7 H 4.050264 2.733059 2.134880 3.489995 4.647188 8 H 1.092161 2.157787 3.460278 3.945709 3.386440 9 H 2.151852 1.091520 2.193743 3.482754 3.835587 10 C 3.674839 2.461551 1.341279 2.491964 3.775994 11 C 4.165434 3.766492 2.499491 1.339623 2.460094 12 H 3.395071 3.822595 3.485800 2.213864 1.091507 13 H 2.170406 3.401070 3.974528 3.460204 2.161151 14 H 4.809172 4.635223 3.496951 2.135342 2.723051 15 S 2.741646 2.279610 2.754144 3.108821 2.934694 16 O 2.920768 2.844823 2.866396 2.450480 1.909529 17 O 3.138301 2.964756 3.905028 4.405929 3.995034 18 H 4.586843 3.466509 2.137519 2.780011 4.233112 19 H 4.866050 4.228602 2.791478 2.135965 3.469362 6 7 8 9 10 6 C 0.000000 7 H 4.873287 0.000000 8 H 2.166532 4.719927 0.000000 9 H 3.409390 2.490317 2.484638 0.000000 10 C 4.219784 1.079235 4.531952 2.672505 0.000000 11 C 3.642513 4.058665 5.242081 4.665996 2.980226 12 H 2.167651 5.601113 4.297813 4.904719 4.662713 13 H 1.085209 5.932079 2.494909 4.302063 5.297865 14 H 3.999833 5.139088 5.864782 5.605742 4.060349 15 S 3.059306 4.031614 3.402344 2.756381 3.653234 16 O 2.517182 4.661485 3.780242 3.697746 3.964295 17 O 3.688661 4.904959 3.351387 3.091757 4.759500 18 H 4.917210 1.799028 5.505559 3.751354 1.079220 19 H 4.559057 3.780566 5.924078 4.963628 2.755271 11 12 13 14 15 11 C 0.000000 12 H 2.696803 0.000000 13 H 4.491796 2.517786 0.000000 14 H 1.080828 2.517877 4.658541 0.000000 15 S 4.230451 3.621841 3.837084 4.868185 0.000000 16 O 3.410679 2.288610 3.209414 3.785166 1.473606 17 O 5.604229 4.655769 4.216000 6.219899 1.430307 18 H 2.751925 4.958284 5.980410 3.780690 4.420170 19 H 1.081251 3.775467 5.466433 1.803336 4.834522 16 17 18 19 16 O 0.000000 17 O 2.613581 0.000000 18 H 4.510889 5.639985 0.000000 19 H 4.230402 6.225619 2.156496 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 0.574266 -0.356859 1.725364 2 6 0 0.212877 0.832870 1.105871 3 6 0 -1.053194 0.915960 0.348289 4 6 0 -1.558215 -0.381167 -0.177450 5 6 0 -0.660613 -1.548226 0.049837 6 6 0 0.127366 -1.584184 1.195002 7 1 0 -1.326894 3.022987 0.556230 8 1 0 1.306795 -0.356974 2.535436 9 1 0 0.632402 1.777400 1.456981 10 6 0 -1.686902 2.083798 0.164994 11 6 0 -2.736339 -0.534639 -0.796368 12 1 0 -0.858743 -2.451945 -0.529321 13 1 0 0.518701 -2.521482 1.577111 14 1 0 -3.088806 -1.481311 -1.180775 15 16 0 1.396105 0.370642 -0.786994 16 8 0 0.641671 -0.840748 -1.154253 17 8 0 2.759898 0.473063 -0.368239 18 1 0 -2.614792 2.182462 -0.377225 19 1 0 -3.434375 0.274761 -0.959836 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5718900 0.9449838 0.8594847 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 348.1837415908 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 0.014264 -0.005890 -0.004557 Ang= 1.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.631217286622E-02 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 1.0002 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 0.000498493 -0.005102443 0.001013351 2 6 0.000997265 0.003037988 -0.002956681 3 6 -0.000863241 0.000233654 0.000000067 4 6 -0.001001623 0.000224095 -0.000154460 5 6 0.000338123 0.001414490 -0.004676567 6 6 0.003231425 0.001372046 0.003504511 7 1 0.000005863 0.000007624 0.000012045 8 1 -0.000273659 -0.000023519 0.000185735 9 1 -0.000202011 0.000298540 0.000549386 10 6 0.000057796 -0.000185211 -0.000006500 11 6 0.000098419 0.000089100 0.000099542 12 1 -0.000256875 -0.000305205 0.000016851 13 1 -0.000228987 -0.000028015 0.000281042 14 1 -0.000001665 0.000000650 0.000019116 15 16 0.000665493 0.003457973 0.001652037 16 8 -0.003624406 -0.004563694 0.000150775 17 8 0.000521271 0.000059285 0.000412038 18 1 0.000014414 0.000006082 -0.000057386 19 1 0.000023905 0.000006560 -0.000044904 ------------------------------------------------------------------- Cartesian Forces: Max 0.005102443 RMS 0.001607064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004040264 RMS 0.000999634 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.04792 0.00195 0.00826 0.01073 0.01271 Eigenvalues --- 0.01711 0.01831 0.01939 0.01979 0.02074 Eigenvalues --- 0.02376 0.02861 0.04101 0.04412 0.04533 Eigenvalues --- 0.04731 0.06834 0.07801 0.08526 0.08550 Eigenvalues --- 0.08662 0.10160 0.10478 0.10685 0.10799 Eigenvalues --- 0.10928 0.13810 0.14099 0.14846 0.15585 Eigenvalues --- 0.17892 0.19187 0.25991 0.26306 0.26850 Eigenvalues --- 0.26934 0.27235 0.27915 0.27943 0.28094 Eigenvalues --- 0.29547 0.36921 0.37813 0.39045 0.45790 Eigenvalues --- 0.49694 0.56911 0.60233 0.72409 0.75594 Eigenvalues --- 0.77069 Eigenvectors required to have negative eigenvalues: R12 D1 D9 R18 D3 1 0.76754 -0.20670 0.20004 -0.17828 -0.17534 D31 D21 D10 D32 R2 1 0.17382 -0.16463 0.16188 0.14835 0.13736 RFO step: Lambda0=5.850009857D-04 Lambda=-2.57966686D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01601441 RMS(Int)= 0.00013583 Iteration 2 RMS(Cart)= 0.00019226 RMS(Int)= 0.00005370 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62517 0.00393 0.00000 -0.00368 -0.00367 2.62151 R2 2.66400 -0.00211 0.00000 0.00585 0.00585 2.66985 R3 2.06388 -0.00004 0.00000 -0.00043 -0.00043 2.06346 R4 2.79256 0.00102 0.00000 0.00007 0.00008 2.79264 R5 2.06267 0.00037 0.00000 0.00033 0.00033 2.06300 R6 2.81181 0.00021 0.00000 0.00012 0.00012 2.81193 R7 2.53465 -0.00018 0.00000 0.00029 0.00029 2.53493 R8 2.81523 0.00061 0.00000 -0.00254 -0.00255 2.81268 R9 2.53152 -0.00015 0.00000 0.00049 0.00049 2.53201 R10 2.62774 0.00380 0.00000 -0.00502 -0.00503 2.62271 R11 2.06265 0.00028 0.00000 0.00012 0.00012 2.06277 R12 3.60849 -0.00344 0.00000 0.07800 0.07800 3.68648 R13 2.05075 0.00004 0.00000 0.00048 0.00048 2.05123 R14 2.03946 0.00001 0.00000 0.00011 0.00011 2.03957 R15 2.03943 0.00002 0.00000 0.00018 0.00018 2.03961 R16 2.04247 -0.00001 0.00000 0.00000 0.00000 2.04247 R17 2.04327 0.00000 0.00000 -0.00019 -0.00019 2.04308 R18 2.78471 0.00404 0.00000 -0.00579 -0.00579 2.77892 R19 2.70289 0.00063 0.00000 -0.00174 -0.00174 2.70115 A1 2.08906 -0.00021 0.00000 0.00269 0.00255 2.09161 A2 2.10057 0.00012 0.00000 0.00106 0.00111 2.10168 A3 2.08470 0.00009 0.00000 -0.00256 -0.00251 2.08218 A4 2.09399 -0.00014 0.00000 0.00541 0.00522 2.09921 A5 2.09169 -0.00004 0.00000 0.00163 0.00161 2.09330 A6 2.03258 0.00000 0.00000 0.00061 0.00058 2.03316 A7 2.00745 0.00029 0.00000 0.00420 0.00406 2.01151 A8 2.12210 -0.00008 0.00000 -0.00274 -0.00267 2.11943 A9 2.15362 -0.00021 0.00000 -0.00146 -0.00139 2.15223 A10 2.00923 -0.00031 0.00000 0.00377 0.00361 2.01284 A11 2.16712 0.00006 0.00000 -0.00269 -0.00261 2.16451 A12 2.10670 0.00025 0.00000 -0.00110 -0.00103 2.10567 A13 2.07983 0.00037 0.00000 0.00877 0.00852 2.08835 A14 2.04687 -0.00004 0.00000 -0.00139 -0.00143 2.04544 A15 1.59526 -0.00052 0.00000 -0.00848 -0.00840 1.58686 A16 2.11580 -0.00028 0.00000 -0.00005 -0.00011 2.11570 A17 1.71370 -0.00067 0.00000 -0.01553 -0.01547 1.69822 A18 1.66691 0.00105 0.00000 0.00006 0.00003 1.66694 A19 2.05664 -0.00013 0.00000 0.00487 0.00469 2.06134 A20 2.10037 -0.00010 0.00000 -0.00398 -0.00393 2.09644 A21 2.11373 0.00022 0.00000 0.00105 0.00110 2.11483 A22 2.15383 0.00000 0.00000 0.00009 0.00009 2.15392 A23 2.15853 0.00000 0.00000 -0.00002 -0.00002 2.15851 A24 1.97075 0.00001 0.00000 -0.00006 -0.00006 1.97069 A25 2.15490 -0.00001 0.00000 -0.00047 -0.00047 2.15443 A26 2.15537 0.00001 0.00000 0.00051 0.00051 2.15588 A27 1.97291 0.00000 0.00000 -0.00004 -0.00004 1.97287 A28 2.23953 0.00016 0.00000 0.00694 0.00694 2.24646 A29 2.09044 -0.00389 0.00000 -0.01190 -0.01190 2.07855 D1 0.49255 0.00031 0.00000 -0.02866 -0.02868 0.46387 D2 -3.04158 -0.00022 0.00000 -0.00640 -0.00640 -3.04797 D3 -2.79248 0.00029 0.00000 -0.01931 -0.01932 -2.81180 D4 -0.04342 -0.00025 0.00000 0.00294 0.00296 -0.04046 D5 0.00833 -0.00030 0.00000 -0.00475 -0.00474 0.00359 D6 2.98297 -0.00027 0.00000 0.00829 0.00828 2.99125 D7 -2.99115 -0.00029 0.00000 -0.01430 -0.01428 -3.00543 D8 -0.01650 -0.00025 0.00000 -0.00127 -0.00127 -0.01777 D9 -0.43443 -0.00035 0.00000 0.02821 0.02824 -0.40619 D10 2.70225 -0.00017 0.00000 0.02732 0.02734 2.72960 D11 3.08683 0.00017 0.00000 0.00651 0.00652 3.09335 D12 -0.05967 0.00035 0.00000 0.00562 0.00562 -0.05404 D13 -0.07753 0.00020 0.00000 0.00211 0.00211 -0.07542 D14 3.04626 0.00037 0.00000 0.00074 0.00073 3.04699 D15 3.06907 0.00002 0.00000 0.00301 0.00303 3.07210 D16 -0.09033 0.00019 0.00000 0.00165 0.00165 -0.08868 D17 -0.00783 -0.00010 0.00000 0.00105 0.00106 -0.00677 D18 -3.13554 -0.00014 0.00000 0.00029 0.00030 -3.13524 D19 3.12844 0.00009 0.00000 0.00011 0.00010 3.12854 D20 0.00072 0.00005 0.00000 -0.00065 -0.00066 0.00007 D21 0.56524 0.00003 0.00000 -0.03372 -0.03377 0.53147 D22 -2.87500 0.00014 0.00000 -0.00760 -0.00761 -2.88261 D23 -1.18328 0.00105 0.00000 -0.01208 -0.01207 -1.19536 D24 -2.55921 -0.00014 0.00000 -0.03238 -0.03242 -2.59164 D25 0.28373 -0.00002 0.00000 -0.00626 -0.00626 0.27747 D26 1.97544 0.00089 0.00000 -0.01075 -0.01072 1.96472 D27 3.13308 -0.00007 0.00000 0.00074 0.00074 3.13382 D28 -0.01250 -0.00005 0.00000 0.00172 0.00173 -0.01077 D29 -0.02727 0.00010 0.00000 -0.00066 -0.00066 -0.02793 D30 3.11034 0.00013 0.00000 0.00033 0.00032 3.11066 D31 -0.54279 -0.00001 0.00000 0.03557 0.03563 -0.50715 D32 2.76710 -0.00002 0.00000 0.02293 0.02298 2.79007 D33 2.90960 -0.00018 0.00000 0.00854 0.00854 2.91815 D34 -0.06370 -0.00018 0.00000 -0.00410 -0.00411 -0.06781 D35 1.13682 -0.00093 0.00000 0.01855 0.01852 1.15535 D36 -1.83648 -0.00093 0.00000 0.00591 0.00587 -1.83061 D37 1.20591 -0.00032 0.00000 -0.01295 -0.01295 1.19296 D38 -0.88390 -0.00053 0.00000 -0.01862 -0.01861 -0.90250 D39 -3.02521 -0.00035 0.00000 -0.01537 -0.01538 -3.04059 D40 1.84487 -0.00047 0.00000 0.01195 0.01195 1.85682 Item Value Threshold Converged? Maximum Force 0.004040 0.000450 NO RMS Force 0.001000 0.000300 NO Maximum Displacement 0.053189 0.001800 NO RMS Displacement 0.016038 0.001200 NO Predicted change in Energy= 1.665579D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544103 -0.420179 1.735556 2 6 0 0.196247 0.793979 1.161748 3 6 0 -1.044563 0.914722 0.368209 4 6 0 -1.555989 -0.358340 -0.207929 5 6 0 -0.691884 -1.549854 0.013358 6 6 0 0.092181 -1.626789 1.155958 7 1 0 -1.290724 3.020001 0.624963 8 1 0 1.264455 -0.458038 2.555300 9 1 0 0.615075 1.722286 1.554971 10 6 0 -1.653887 2.097612 0.198129 11 6 0 -2.717741 -0.469926 -0.866082 12 1 0 -0.896753 -2.434194 -0.592863 13 1 0 0.472156 -2.578614 1.513562 14 1 0 -3.077057 -1.398332 -1.286963 15 16 0 1.418599 0.376190 -0.757339 16 8 0 0.672450 -0.820232 -1.174866 17 8 0 2.772049 0.474158 -0.308203 18 1 0 -2.563315 2.226296 -0.368706 19 1 0 -3.393711 0.358003 -1.028815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387241 0.000000 3 C 2.485046 1.477800 0.000000 4 C 2.862052 2.504833 1.488011 0.000000 5 C 2.402039 2.757014 2.514843 1.488406 0.000000 6 C 1.412825 2.423011 2.893443 2.487090 1.387880 7 H 4.053992 2.730274 2.135116 3.489593 4.649327 8 H 1.091934 2.156525 3.464015 3.949718 3.388331 9 H 2.151233 1.091694 2.194302 3.485734 3.845986 10 C 3.678874 2.459882 1.341430 2.491218 3.776718 11 C 4.172604 3.768405 2.498049 1.339882 2.458405 12 H 3.399096 3.833329 3.487225 2.211772 1.091573 13 H 2.171013 3.402099 3.976891 3.465043 2.159617 14 H 4.817178 4.638635 3.495833 2.135310 2.720817 15 S 2.759252 2.313350 2.761167 3.112806 2.959351 16 O 2.940591 2.879621 2.887781 2.472702 1.950803 17 O 3.152861 2.982917 3.901045 4.408516 4.024780 18 H 4.592145 3.465402 2.137728 2.778650 4.231730 19 H 4.873776 4.228054 2.789284 2.136404 3.467840 6 7 8 9 10 6 C 0.000000 7 H 4.877197 0.000000 8 H 2.167571 4.727780 0.000000 9 H 3.413054 2.486172 2.485189 0.000000 10 C 4.223430 1.079294 4.539198 2.670221 0.000000 11 C 3.650019 4.054527 5.250131 4.666364 2.976002 12 H 2.165240 5.602370 4.299644 4.916822 4.662208 13 H 1.085464 5.936484 2.491946 4.303473 5.302595 14 H 4.008008 5.134990 5.873318 5.607735 4.056173 15 S 3.071159 4.030004 3.419542 2.793636 3.649162 16 O 2.533769 4.673418 3.794179 3.730912 3.976277 17 O 3.706674 4.884490 3.367711 3.111555 4.741401 18 H 4.921639 1.799120 5.514280 3.749230 1.079315 19 H 4.567721 3.774092 5.933827 4.960603 2.749294 11 12 13 14 15 11 C 0.000000 12 H 2.692395 0.000000 13 H 4.503855 2.516306 0.000000 14 H 1.080827 2.511674 4.672571 0.000000 15 S 4.223393 3.645020 3.844946 4.862135 0.000000 16 O 3.422200 2.325080 3.218644 3.795467 1.470542 17 O 5.598242 4.690378 4.234117 6.219021 1.429386 18 H 2.746060 4.954577 5.987001 3.774262 4.407899 19 H 1.081150 3.771102 5.480176 1.803226 4.819996 16 17 18 19 16 O 0.000000 17 O 2.614357 0.000000 18 H 4.516792 5.616027 0.000000 19 H 4.235945 6.208813 2.148446 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 0.568585 -0.380427 1.731564 2 6 0 0.202432 0.818999 1.138481 3 6 0 -1.050928 0.913806 0.361310 4 6 0 -1.560478 -0.374718 -0.181131 5 6 0 -0.683550 -1.554675 0.051359 6 6 0 0.117940 -1.602121 1.183424 7 1 0 -1.310339 3.021904 0.578900 8 1 0 1.301275 -0.395900 2.541036 9 1 0 0.619487 1.758390 1.506453 10 6 0 -1.672282 2.088178 0.176373 11 6 0 -2.730900 -0.508802 -0.819423 12 1 0 -0.890187 -2.452791 -0.533639 13 1 0 0.510879 -2.543443 1.554563 14 1 0 -3.088861 -1.448392 -1.215934 15 16 0 1.399593 0.371648 -0.789800 16 8 0 0.657080 -0.838848 -1.171726 17 8 0 2.758703 0.489342 -0.363052 18 1 0 -2.591016 2.198144 -0.379286 19 1 0 -3.415902 0.310324 -0.988807 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5557018 0.9414893 0.8587528 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 347.6587538687 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.004975 0.001501 0.001668 Ang= -0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.643393145543E-02 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 1.0002 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 0.000007194 0.000813576 -0.000105301 2 6 -0.000379810 -0.000403811 0.000482086 3 6 0.000138051 -0.000039740 -0.000020756 4 6 0.000336676 -0.000030046 -0.000016697 5 6 -0.000404258 -0.000368071 0.001081567 6 6 -0.000551756 -0.000292884 -0.000668581 7 1 -0.000001085 -0.000001812 -0.000003629 8 1 0.000076211 -0.000011368 -0.000044592 9 1 0.000075388 -0.000047678 -0.000129152 10 6 -0.000009922 0.000035567 -0.000019176 11 6 -0.000008301 -0.000024178 -0.000046537 12 1 0.000096616 0.000095571 -0.000035365 13 1 0.000077310 0.000003012 -0.000074059 14 1 -0.000000633 -0.000002099 -0.000008682 15 16 -0.000066821 -0.000586716 -0.000136324 16 8 0.000631459 0.000848188 -0.000141733 17 8 -0.000009579 0.000008810 -0.000133340 18 1 0.000001218 0.000001774 0.000008317 19 1 -0.000007961 0.000001907 0.000011954 ------------------------------------------------------------------- Cartesian Forces: Max 0.001081567 RMS 0.000303386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000775367 RMS 0.000182229 Search for a saddle point. Step number 3 out of a maximum of 98 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 --- -0.06021 0.00198 0.00845 0.01075 0.01323 Eigenvalues --- 0.01709 0.01837 0.01939 0.01979 0.02094 Eigenvalues --- 0.02422 0.02864 0.04140 0.04413 0.04551 Eigenvalues --- 0.04737 0.06837 0.07834 0.08527 0.08556 Eigenvalues --- 0.08668 0.10173 0.10487 0.10687 0.10800 Eigenvalues --- 0.10938 0.13825 0.14102 0.14847 0.15594 Eigenvalues --- 0.17895 0.19194 0.25991 0.26313 0.26850 Eigenvalues --- 0.26934 0.27239 0.27924 0.27944 0.28094 Eigenvalues --- 0.29780 0.36934 0.37827 0.39047 0.45791 Eigenvalues --- 0.49696 0.56933 0.60234 0.72420 0.75594 Eigenvalues --- 0.77070 Eigenvectors required to have negative eigenvalues: R12 D1 D9 R18 D31 1 0.76760 -0.20166 0.19426 -0.18641 0.17472 D3 D21 D10 D32 R2 1 -0.17140 -0.16607 0.16009 0.14857 0.14404 RFO step: Lambda0=2.070068444D-05 Lambda=-7.98114743D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00328507 RMS(Int)= 0.00000621 Iteration 2 RMS(Cart)= 0.00000986 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62151 -0.00050 0.00000 0.00138 0.00138 2.62289 R2 2.66985 0.00043 0.00000 -0.00137 -0.00137 2.66849 R3 2.06346 0.00002 0.00000 0.00006 0.00006 2.06352 R4 2.79264 -0.00022 0.00000 0.00005 0.00005 2.79268 R5 2.06300 -0.00006 0.00000 0.00003 0.00003 2.06303 R6 2.81193 -0.00010 0.00000 -0.00007 -0.00007 2.81186 R7 2.53493 0.00004 0.00000 -0.00007 -0.00007 2.53487 R8 2.81268 -0.00016 0.00000 0.00026 0.00026 2.81294 R9 2.53201 0.00004 0.00000 -0.00003 -0.00003 2.53198 R10 2.62271 -0.00070 0.00000 0.00119 0.00119 2.62390 R11 2.06277 -0.00008 0.00000 -0.00004 -0.00004 2.06273 R12 3.68648 0.00074 0.00000 -0.01318 -0.01318 3.67331 R13 2.05123 0.00000 0.00000 -0.00006 -0.00006 2.05117 R14 2.03957 0.00000 0.00000 -0.00002 -0.00002 2.03955 R15 2.03961 -0.00001 0.00000 -0.00003 -0.00003 2.03958 R16 2.04247 0.00001 0.00000 0.00001 0.00001 2.04247 R17 2.04308 0.00000 0.00000 0.00004 0.00004 2.04312 R18 2.77892 -0.00059 0.00000 0.00171 0.00171 2.78063 R19 2.70115 -0.00005 0.00000 0.00053 0.00053 2.70168 A1 2.09161 0.00001 0.00000 -0.00060 -0.00060 2.09101 A2 2.10168 0.00001 0.00000 -0.00024 -0.00024 2.10144 A3 2.08218 -0.00001 0.00000 0.00061 0.00061 2.08280 A4 2.09921 0.00008 0.00000 -0.00081 -0.00082 2.09839 A5 2.09330 -0.00001 0.00000 -0.00058 -0.00058 2.09272 A6 2.03316 -0.00001 0.00000 -0.00006 -0.00007 2.03309 A7 2.01151 -0.00011 0.00000 -0.00076 -0.00076 2.01075 A8 2.11943 0.00005 0.00000 0.00046 0.00046 2.11989 A9 2.15223 0.00006 0.00000 0.00030 0.00031 2.15253 A10 2.01284 0.00012 0.00000 -0.00052 -0.00052 2.01232 A11 2.16451 -0.00003 0.00000 0.00042 0.00042 2.16493 A12 2.10567 -0.00009 0.00000 0.00012 0.00012 2.10579 A13 2.08835 0.00003 0.00000 -0.00065 -0.00065 2.08769 A14 2.04544 -0.00006 0.00000 0.00025 0.00025 2.04569 A15 1.58686 0.00005 0.00000 -0.00026 -0.00026 1.58660 A16 2.11570 0.00006 0.00000 -0.00016 -0.00016 2.11554 A17 1.69822 0.00004 0.00000 0.00207 0.00207 1.70029 A18 1.66694 -0.00016 0.00000 0.00016 0.00016 1.66710 A19 2.06134 -0.00005 0.00000 -0.00082 -0.00083 2.06051 A20 2.09644 0.00005 0.00000 0.00082 0.00082 2.09725 A21 2.11483 -0.00001 0.00000 -0.00032 -0.00031 2.11452 A22 2.15392 0.00000 0.00000 0.00000 0.00000 2.15392 A23 2.15851 0.00000 0.00000 0.00001 0.00001 2.15852 A24 1.97069 0.00000 0.00000 -0.00001 -0.00001 1.97068 A25 2.15443 0.00000 0.00000 0.00010 0.00010 2.15453 A26 2.15588 0.00000 0.00000 -0.00010 -0.00010 2.15578 A27 1.97287 0.00000 0.00000 0.00001 0.00001 1.97287 A28 2.24646 -0.00001 0.00000 -0.00154 -0.00154 2.24493 A29 2.07855 0.00078 0.00000 0.00225 0.00225 2.08079 D1 0.46387 -0.00011 0.00000 0.00538 0.00538 0.46925 D2 -3.04797 0.00006 0.00000 0.00086 0.00086 -3.04712 D3 -2.81180 -0.00011 0.00000 0.00349 0.00349 -2.80830 D4 -0.04046 0.00006 0.00000 -0.00103 -0.00103 -0.04148 D5 0.00359 0.00006 0.00000 0.00047 0.00047 0.00406 D6 2.99125 0.00004 0.00000 -0.00188 -0.00188 2.98937 D7 -3.00543 0.00006 0.00000 0.00240 0.00240 -3.00303 D8 -0.01777 0.00004 0.00000 0.00005 0.00005 -0.01772 D9 -0.40619 0.00009 0.00000 -0.00652 -0.00652 -0.41271 D10 2.72960 0.00009 0.00000 -0.00576 -0.00576 2.72383 D11 3.09335 -0.00007 0.00000 -0.00205 -0.00205 3.09130 D12 -0.05404 -0.00008 0.00000 -0.00129 -0.00129 -0.05533 D13 -0.07542 0.00000 0.00000 0.00223 0.00223 -0.07319 D14 3.04699 -0.00002 0.00000 0.00331 0.00331 3.05030 D15 3.07210 0.00001 0.00000 0.00145 0.00145 3.07355 D16 -0.08868 -0.00001 0.00000 0.00254 0.00254 -0.08614 D17 -0.00677 0.00000 0.00000 -0.00057 -0.00057 -0.00734 D18 -3.13524 0.00001 0.00000 -0.00041 -0.00041 -3.13566 D19 3.12854 0.00000 0.00000 0.00024 0.00024 3.12879 D20 0.00007 0.00000 0.00000 0.00040 0.00040 0.00047 D21 0.53147 -0.00006 0.00000 0.00334 0.00334 0.53481 D22 -2.88261 0.00003 0.00000 0.00111 0.00111 -2.88150 D23 -1.19536 -0.00013 0.00000 0.00118 0.00117 -1.19418 D24 -2.59164 -0.00004 0.00000 0.00230 0.00229 -2.58934 D25 0.27747 0.00005 0.00000 0.00006 0.00006 0.27752 D26 1.96472 -0.00011 0.00000 0.00013 0.00013 1.96485 D27 3.13382 0.00000 0.00000 -0.00044 -0.00044 3.13338 D28 -0.01077 0.00000 0.00000 -0.00052 -0.00052 -0.01130 D29 -0.02793 -0.00002 0.00000 0.00070 0.00070 -0.02723 D30 3.11066 -0.00002 0.00000 0.00061 0.00061 3.11127 D31 -0.50715 0.00007 0.00000 -0.00482 -0.00482 -0.51197 D32 2.79007 0.00009 0.00000 -0.00255 -0.00255 2.78752 D33 2.91815 0.00000 0.00000 -0.00255 -0.00255 2.91559 D34 -0.06781 0.00001 0.00000 -0.00028 -0.00028 -0.06809 D35 1.15535 0.00016 0.00000 -0.00404 -0.00404 1.15131 D36 -1.83061 0.00017 0.00000 -0.00176 -0.00176 -1.83238 D37 1.19296 0.00020 0.00000 0.00474 0.00474 1.19770 D38 -0.90250 0.00016 0.00000 0.00525 0.00525 -0.89725 D39 -3.04059 0.00013 0.00000 0.00497 0.00497 -3.03562 D40 1.85682 0.00026 0.00000 -0.00088 -0.00088 1.85594 Item Value Threshold Converged? Maximum Force 0.000775 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.013441 0.001800 NO RMS Displacement 0.003283 0.001200 NO Predicted change in Energy= 6.363355D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544173 -0.419557 1.734633 2 6 0 0.198274 0.794355 1.157359 3 6 0 -1.044917 0.915208 0.367528 4 6 0 -1.555946 -0.357947 -0.208658 5 6 0 -0.690270 -1.548631 0.011882 6 6 0 0.091718 -1.625893 1.156645 7 1 0 -1.292467 3.019974 0.626813 8 1 0 1.264599 -0.456309 2.554404 9 1 0 0.618416 1.722695 1.549139 10 6 0 -1.655742 2.097645 0.199970 11 6 0 -2.717484 -0.470376 -0.867010 12 1 0 -0.893694 -2.432879 -0.594917 13 1 0 0.470612 -2.577964 1.514649 14 1 0 -3.076050 -1.398956 -1.288156 15 16 0 1.418902 0.375768 -0.752522 16 8 0 0.668223 -0.818498 -1.171284 17 8 0 2.774115 0.467045 -0.306407 18 1 0 -2.566673 2.225977 -0.364501 19 1 0 -3.394097 0.357092 -1.029578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387974 0.000000 3 C 2.485112 1.477824 0.000000 4 C 2.861936 2.504215 1.487974 0.000000 5 C 2.401360 2.755215 2.514510 1.488543 0.000000 6 C 1.412102 2.422592 2.893414 2.487275 1.388510 7 H 4.053503 2.730782 2.135076 3.489668 4.648971 8 H 1.091965 2.157067 3.463719 3.949640 3.388081 9 H 2.151549 1.091708 2.194291 3.485222 3.844137 10 C 3.678468 2.460191 1.341395 2.491359 3.776618 11 C 4.172474 3.768191 2.498281 1.339865 2.458594 12 H 3.398195 3.831175 3.486955 2.212038 1.091550 13 H 2.170835 3.402110 3.976804 3.464852 2.159973 14 H 4.816896 4.638141 3.496019 2.135353 2.721111 15 S 2.753839 2.304950 2.759694 3.111887 2.955711 16 O 2.935796 2.871363 2.882452 2.466917 1.943830 17 O 3.150325 2.980721 3.903850 4.409035 4.020723 18 H 4.591577 3.465622 2.137691 2.778942 4.232046 19 H 4.873809 4.228359 2.789631 2.136349 3.468011 6 7 8 9 10 6 C 0.000000 7 H 4.876553 0.000000 8 H 2.167326 4.726387 0.000000 9 H 3.412404 2.486984 2.485190 0.000000 10 C 4.222983 1.079284 4.538109 2.670700 0.000000 11 C 3.649934 4.055209 5.250072 4.666429 2.976655 12 H 2.165695 5.602254 4.299218 4.914493 4.662425 13 H 1.085433 5.935790 2.492573 4.303336 5.301989 14 H 4.007906 5.135681 5.873251 5.607497 4.056848 15 S 3.068058 4.030622 3.413491 2.784355 3.650416 16 O 2.530514 4.670260 3.790461 3.723016 3.973039 17 O 3.703534 4.891363 3.363846 3.109139 4.747516 18 H 4.921162 1.799093 5.513013 3.749680 1.079302 19 H 4.567571 3.775105 5.933800 4.961341 2.750125 11 12 13 14 15 11 C 0.000000 12 H 2.692891 0.000000 13 H 4.503130 2.516476 0.000000 14 H 1.080831 2.512419 4.671679 0.000000 15 S 4.223595 3.641625 3.842375 4.862215 0.000000 16 O 3.417131 2.319053 3.216987 3.790800 1.471446 17 O 5.599169 4.684615 4.230183 6.218538 1.429669 18 H 2.746921 4.955490 5.986163 3.775280 4.411195 19 H 1.081173 3.771588 5.479381 1.803253 4.821002 16 17 18 19 16 O 0.000000 17 O 2.614463 0.000000 18 H 4.514895 5.623276 0.000000 19 H 4.231374 6.211433 2.149346 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 0.571654 -0.375425 1.729661 2 6 0 0.204901 0.822043 1.131302 3 6 0 -1.052016 0.913795 0.359483 4 6 0 -1.560160 -0.376565 -0.179800 5 6 0 -0.679721 -1.554033 0.052917 6 6 0 0.121409 -1.598489 1.186131 7 1 0 -1.315373 3.021480 0.575948 8 1 0 1.305582 -0.387219 2.538116 9 1 0 0.622471 1.762730 1.495404 10 6 0 -1.676712 2.086540 0.175729 11 6 0 -2.731087 -0.514337 -0.816343 12 1 0 -0.884516 -2.453466 -0.530657 13 1 0 0.515105 -2.538797 1.558943 14 1 0 -3.087565 -1.455356 -1.210806 15 16 0 1.398363 0.372021 -0.788574 16 8 0 0.652409 -0.838145 -1.168315 17 8 0 2.759694 0.485672 -0.366894 18 1 0 -2.597848 2.193855 -0.376433 19 1 0 -3.418096 0.303051 -0.986140 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5591252 0.9420777 0.8588724 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 347.7601062684 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000963 -0.000492 -0.000464 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.644067467931E-02 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 1.0002 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 0.000003901 -0.000051901 0.000027367 2 6 0.000017027 0.000037163 -0.000002045 3 6 -0.000012522 0.000000881 -0.000014791 4 6 0.000018901 -0.000005349 0.000017052 5 6 -0.000027715 -0.000004350 0.000002912 6 6 -0.000004750 0.000010416 0.000003009 7 1 0.000000158 0.000000507 -0.000000063 8 1 0.000002602 -0.000002292 -0.000000397 9 1 -0.000004692 0.000007207 0.000009441 10 6 0.000001940 -0.000001181 -0.000001591 11 6 0.000001226 0.000001288 -0.000005489 12 1 0.000005891 0.000010180 -0.000002689 13 1 0.000006600 -0.000000786 -0.000003806 14 1 -0.000000128 -0.000000047 -0.000000193 15 16 -0.000002943 0.000023793 -0.000055157 16 8 0.000003828 -0.000026685 0.000003499 17 8 -0.000008948 0.000000979 0.000023744 18 1 -0.000000302 0.000000218 -0.000000359 19 1 -0.000000075 -0.000000042 -0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055157 RMS 0.000014835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052654 RMS 0.000013672 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05977 0.00190 0.00862 0.01075 0.01323 Eigenvalues --- 0.01700 0.01838 0.01937 0.01972 0.02100 Eigenvalues --- 0.02436 0.02863 0.04127 0.04415 0.04563 Eigenvalues --- 0.04859 0.06864 0.07859 0.08527 0.08560 Eigenvalues --- 0.08677 0.10178 0.10487 0.10687 0.10801 Eigenvalues --- 0.10936 0.13838 0.14125 0.14847 0.15603 Eigenvalues --- 0.17906 0.19253 0.25991 0.26322 0.26850 Eigenvalues --- 0.26934 0.27241 0.27929 0.27944 0.28096 Eigenvalues --- 0.30123 0.36938 0.37838 0.39048 0.45793 Eigenvalues --- 0.49696 0.56932 0.60251 0.72455 0.75594 Eigenvalues --- 0.77075 Eigenvectors required to have negative eigenvalues: R12 D1 D9 R18 D31 1 0.77367 -0.19841 0.19100 -0.18434 0.17709 D21 D3 D10 D32 R2 1 -0.16853 -0.16516 0.15795 0.14487 0.14279 RFO step: Lambda0=1.263604638D-09 Lambda=-1.53294247D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037282 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62289 0.00004 0.00000 0.00006 0.00006 2.62295 R2 2.66849 -0.00001 0.00000 -0.00002 -0.00002 2.66847 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.79268 0.00003 0.00000 0.00001 0.00001 2.79270 R5 2.06303 0.00001 0.00000 0.00001 0.00001 2.06303 R6 2.81186 0.00001 0.00000 -0.00001 -0.00001 2.81186 R7 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R8 2.81294 -0.00001 0.00000 -0.00003 -0.00003 2.81291 R9 2.53198 0.00000 0.00000 0.00001 0.00001 2.53199 R10 2.62390 0.00001 0.00000 0.00001 0.00001 2.62391 R11 2.06273 -0.00001 0.00000 -0.00002 -0.00002 2.06270 R12 3.67331 0.00001 0.00000 -0.00026 -0.00026 3.67304 R13 2.05117 0.00000 0.00000 0.00001 0.00001 2.05118 R14 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R15 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R16 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.78063 0.00001 0.00000 0.00004 0.00004 2.78067 R19 2.70168 0.00000 0.00000 0.00001 0.00001 2.70169 A1 2.09101 -0.00001 0.00000 0.00000 0.00000 2.09101 A2 2.10144 0.00001 0.00000 -0.00001 -0.00001 2.10143 A3 2.08280 0.00000 0.00000 0.00000 0.00000 2.08279 A4 2.09839 -0.00001 0.00000 -0.00003 -0.00003 2.09836 A5 2.09272 0.00001 0.00000 0.00000 0.00000 2.09272 A6 2.03309 0.00000 0.00000 0.00001 0.00001 2.03310 A7 2.01075 0.00001 0.00000 -0.00002 -0.00002 2.01073 A8 2.11989 0.00000 0.00000 0.00002 0.00002 2.11991 A9 2.15253 0.00000 0.00000 0.00000 0.00000 2.15254 A10 2.01232 0.00000 0.00000 0.00005 0.00005 2.01237 A11 2.16493 0.00000 0.00000 -0.00002 -0.00002 2.16491 A12 2.10579 0.00000 0.00000 -0.00002 -0.00002 2.10577 A13 2.08769 -0.00001 0.00000 -0.00004 -0.00004 2.08765 A14 2.04569 0.00002 0.00000 0.00003 0.00003 2.04572 A15 1.58660 -0.00002 0.00000 0.00017 0.00017 1.58677 A16 2.11554 -0.00001 0.00000 0.00004 0.00004 2.11558 A17 1.70029 0.00004 0.00000 0.00004 0.00004 1.70033 A18 1.66710 -0.00002 0.00000 -0.00032 -0.00032 1.66678 A19 2.06051 0.00002 0.00000 0.00002 0.00002 2.06053 A20 2.09725 -0.00001 0.00000 -0.00002 -0.00002 2.09724 A21 2.11452 -0.00001 0.00000 -0.00003 -0.00003 2.11449 A22 2.15392 0.00000 0.00000 -0.00001 -0.00001 2.15391 A23 2.15852 0.00000 0.00000 0.00001 0.00001 2.15853 A24 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A26 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.24493 0.00001 0.00000 -0.00001 -0.00001 2.24492 A29 2.08079 0.00001 0.00000 0.00003 0.00003 2.08082 D1 0.46925 0.00000 0.00000 0.00000 0.00000 0.46925 D2 -3.04712 0.00000 0.00000 -0.00006 -0.00006 -3.04717 D3 -2.80830 -0.00001 0.00000 -0.00012 -0.00012 -2.80842 D4 -0.04148 -0.00001 0.00000 -0.00017 -0.00017 -0.04165 D5 0.00406 -0.00001 0.00000 0.00006 0.00006 0.00412 D6 2.98937 -0.00001 0.00000 -0.00017 -0.00017 2.98920 D7 -3.00303 0.00000 0.00000 0.00017 0.00017 -3.00286 D8 -0.01772 0.00000 0.00000 -0.00006 -0.00006 -0.01778 D9 -0.41271 0.00001 0.00000 -0.00004 -0.00004 -0.41276 D10 2.72383 0.00000 0.00000 -0.00005 -0.00005 2.72379 D11 3.09130 0.00001 0.00000 0.00001 0.00001 3.09131 D12 -0.05533 0.00000 0.00000 0.00000 0.00000 -0.05533 D13 -0.07319 -0.00001 0.00000 0.00004 0.00004 -0.07315 D14 3.05030 -0.00001 0.00000 0.00017 0.00017 3.05047 D15 3.07355 0.00000 0.00000 0.00005 0.00005 3.07360 D16 -0.08614 0.00000 0.00000 0.00018 0.00018 -0.08596 D17 -0.00734 0.00000 0.00000 0.00000 0.00000 -0.00734 D18 -3.13566 0.00000 0.00000 0.00000 0.00000 -3.13566 D19 3.12879 0.00000 0.00000 -0.00001 -0.00001 3.12878 D20 0.00047 0.00000 0.00000 -0.00001 -0.00001 0.00047 D21 0.53481 0.00000 0.00000 0.00000 0.00000 0.53482 D22 -2.88150 0.00000 0.00000 0.00014 0.00014 -2.88137 D23 -1.19418 -0.00003 0.00000 -0.00014 -0.00014 -1.19432 D24 -2.58934 0.00000 0.00000 -0.00012 -0.00012 -2.58947 D25 0.27752 0.00000 0.00000 0.00001 0.00001 0.27753 D26 1.96485 -0.00003 0.00000 -0.00026 -0.00026 1.96458 D27 3.13338 0.00000 0.00000 -0.00005 -0.00005 3.13334 D28 -0.01130 0.00000 0.00000 -0.00008 -0.00008 -0.01138 D29 -0.02723 0.00000 0.00000 0.00009 0.00009 -0.02714 D30 3.11127 0.00000 0.00000 0.00006 0.00006 3.11133 D31 -0.51197 0.00000 0.00000 -0.00005 -0.00005 -0.51202 D32 2.78752 0.00000 0.00000 0.00018 0.00018 2.78770 D33 2.91559 0.00000 0.00000 -0.00018 -0.00018 2.91541 D34 -0.06809 0.00000 0.00000 0.00005 0.00005 -0.06805 D35 1.15131 0.00000 0.00000 0.00017 0.00017 1.15148 D36 -1.83238 0.00000 0.00000 0.00040 0.00040 -1.83198 D37 1.19770 -0.00004 0.00000 -0.00106 -0.00106 1.19664 D38 -0.89725 -0.00004 0.00000 -0.00105 -0.00105 -0.89830 D39 -3.03562 -0.00003 0.00000 -0.00103 -0.00103 -3.03665 D40 1.85594 -0.00005 0.00000 -0.00029 -0.00029 1.85565 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001772 0.001800 YES RMS Displacement 0.000373 0.001200 YES Predicted change in Energy=-7.601533D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,8) 1.092 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4778 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,4) 1.488 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3414 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4885 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3399 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3885 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0915 -DE/DX = 0.0 ! ! R12 R(5,16) 1.9438 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0854 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0793 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0793 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0808 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0812 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4714 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.8059 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.4038 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.3354 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2287 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.9041 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.4876 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2074 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.4608 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3311 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.2974 -DE/DX = 0.0 ! ! A11 A(3,4,11) 124.0415 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.6529 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.616 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.2093 -DE/DX = 0.0 ! ! A15 A(4,5,16) 90.9054 -DE/DX = 0.0 ! ! A16 A(6,5,12) 121.2116 -DE/DX = 0.0 ! ! A17 A(6,5,16) 97.4195 -DE/DX = 0.0 ! ! A18 A(12,5,16) 95.518 -DE/DX = 0.0 ! ! A19 A(1,6,5) 118.0585 -DE/DX = 0.0 ! ! A20 A(1,6,13) 120.1638 -DE/DX = 0.0 ! ! A21 A(5,6,13) 121.153 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.4105 -DE/DX = 0.0 ! ! A23 A(3,10,18) 123.6742 -DE/DX = 0.0 ! ! A24 A(7,10,18) 112.9115 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.4456 -DE/DX = 0.0 ! ! A26 A(4,11,19) 123.5169 -DE/DX = 0.0 ! ! A27 A(14,11,19) 113.0373 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.6248 -DE/DX = 0.0 ! ! A29 A(5,16,15) 119.2207 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 26.8861 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -174.5869 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -160.9039 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -2.3769 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2327 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 171.2783 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -172.0608 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -1.0152 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -23.6467 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 156.0642 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 177.1186 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -3.1704 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -4.1935 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.7694 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 176.1016 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.9355 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -0.4206 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) -179.6599 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 179.2664 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 0.0271 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 30.6425 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -165.098 -DE/DX = 0.0 ! ! D23 D(3,4,5,16) -68.4216 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) -148.3585 -DE/DX = 0.0 ! ! D25 D(11,4,5,12) 15.901 -DE/DX = 0.0 ! ! D26 D(11,4,5,16) 112.5773 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 179.5296 -DE/DX = 0.0 ! ! D28 D(3,4,11,19) -0.6473 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -1.5603 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) 178.2628 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -29.334 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 159.7133 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 167.0512 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -3.9015 -DE/DX = 0.0 ! ! D35 D(16,5,6,1) 65.9652 -DE/DX = 0.0 ! ! D36 D(16,5,6,13) -104.9875 -DE/DX = 0.0 ! ! D37 D(4,5,16,15) 68.623 -DE/DX = 0.0 ! ! D38 D(6,5,16,15) -51.4086 -DE/DX = 0.0 ! ! D39 D(12,5,16,15) -173.9282 -DE/DX = 0.0 ! ! D40 D(17,15,16,5) 106.3377 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544173 -0.419557 1.734633 2 6 0 0.198274 0.794355 1.157359 3 6 0 -1.044917 0.915208 0.367528 4 6 0 -1.555946 -0.357947 -0.208658 5 6 0 -0.690270 -1.548631 0.011882 6 6 0 0.091718 -1.625893 1.156645 7 1 0 -1.292467 3.019974 0.626813 8 1 0 1.264599 -0.456309 2.554404 9 1 0 0.618416 1.722695 1.549139 10 6 0 -1.655742 2.097645 0.199970 11 6 0 -2.717484 -0.470376 -0.867010 12 1 0 -0.893694 -2.432879 -0.594917 13 1 0 0.470612 -2.577964 1.514649 14 1 0 -3.076050 -1.398956 -1.288156 15 16 0 1.418902 0.375768 -0.752522 16 8 0 0.668223 -0.818498 -1.171284 17 8 0 2.774115 0.467045 -0.306407 18 1 0 -2.566673 2.225977 -0.364501 19 1 0 -3.394097 0.357092 -1.029578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387974 0.000000 3 C 2.485112 1.477824 0.000000 4 C 2.861936 2.504215 1.487974 0.000000 5 C 2.401360 2.755215 2.514510 1.488543 0.000000 6 C 1.412102 2.422592 2.893414 2.487275 1.388510 7 H 4.053503 2.730782 2.135076 3.489668 4.648971 8 H 1.091965 2.157067 3.463719 3.949640 3.388081 9 H 2.151549 1.091708 2.194291 3.485222 3.844137 10 C 3.678468 2.460191 1.341395 2.491359 3.776618 11 C 4.172474 3.768191 2.498281 1.339865 2.458594 12 H 3.398195 3.831175 3.486955 2.212038 1.091550 13 H 2.170835 3.402110 3.976804 3.464852 2.159973 14 H 4.816896 4.638141 3.496019 2.135353 2.721111 15 S 2.753839 2.304950 2.759694 3.111887 2.955711 16 O 2.935796 2.871363 2.882452 2.466917 1.943830 17 O 3.150325 2.980721 3.903850 4.409035 4.020723 18 H 4.591577 3.465622 2.137691 2.778942 4.232046 19 H 4.873809 4.228359 2.789631 2.136349 3.468011 6 7 8 9 10 6 C 0.000000 7 H 4.876553 0.000000 8 H 2.167326 4.726387 0.000000 9 H 3.412404 2.486984 2.485190 0.000000 10 C 4.222983 1.079284 4.538109 2.670700 0.000000 11 C 3.649934 4.055209 5.250072 4.666429 2.976655 12 H 2.165695 5.602254 4.299218 4.914493 4.662425 13 H 1.085433 5.935790 2.492573 4.303336 5.301989 14 H 4.007906 5.135681 5.873251 5.607497 4.056848 15 S 3.068058 4.030622 3.413491 2.784355 3.650416 16 O 2.530514 4.670260 3.790461 3.723016 3.973039 17 O 3.703534 4.891363 3.363846 3.109139 4.747516 18 H 4.921162 1.799093 5.513013 3.749680 1.079302 19 H 4.567571 3.775105 5.933800 4.961341 2.750125 11 12 13 14 15 11 C 0.000000 12 H 2.692891 0.000000 13 H 4.503130 2.516476 0.000000 14 H 1.080831 2.512419 4.671679 0.000000 15 S 4.223595 3.641625 3.842375 4.862215 0.000000 16 O 3.417131 2.319053 3.216987 3.790800 1.471446 17 O 5.599169 4.684615 4.230183 6.218538 1.429669 18 H 2.746921 4.955490 5.986163 3.775280 4.411195 19 H 1.081173 3.771588 5.479381 1.803253 4.821002 16 17 18 19 16 O 0.000000 17 O 2.614463 0.000000 18 H 4.514895 5.623276 0.000000 19 H 4.231374 6.211433 2.149346 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 0.571654 -0.375425 1.729661 2 6 0 0.204901 0.822043 1.131302 3 6 0 -1.052016 0.913795 0.359483 4 6 0 -1.560160 -0.376565 -0.179800 5 6 0 -0.679721 -1.554033 0.052917 6 6 0 0.121409 -1.598489 1.186131 7 1 0 -1.315373 3.021480 0.575948 8 1 0 1.305582 -0.387219 2.538116 9 1 0 0.622471 1.762730 1.495404 10 6 0 -1.676712 2.086540 0.175729 11 6 0 -2.731087 -0.514337 -0.816343 12 1 0 -0.884516 -2.453466 -0.530657 13 1 0 0.515105 -2.538797 1.558943 14 1 0 -3.087565 -1.455356 -1.210806 15 16 0 1.398363 0.372021 -0.788574 16 8 0 0.652409 -0.838145 -1.168315 17 8 0 2.759694 0.485672 -0.366894 18 1 0 -2.597848 2.193855 -0.376433 19 1 0 -3.418096 0.303051 -0.986140 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5591252 0.9420777 0.8588724 ********************************************************************** 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 -- -1.17074 -1.10937 -1.07010 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90241 -0.85085 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63636 -0.61212 -0.60350 -0.58616 -0.54763 Alpha occ. eigenvalues -- -0.54387 -0.52823 -0.52119 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44428 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40590 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01498 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16323 0.16934 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26999 0.28011 Alpha virt. eigenvalues -- 0.28580 0.29141 0.32247 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996986 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349568 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.900573 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.008003 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877223 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.353737 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 H 0.838680 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853431 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.828607 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.400740 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.327635 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854868 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 0.827424 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841804 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.810149 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.624133 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.628671 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838100 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.839669 Mulliken charges: 1 1 C 0.003014 2 C -0.349568 3 C 0.099427 4 C -0.008003 5 C 0.122777 6 C -0.353737 7 H 0.161320 8 H 0.146569 9 H 0.171393 10 C -0.400740 11 C -0.327635 12 H 0.145132 13 H 0.172576 14 H 0.158196 15 S 1.189851 16 O -0.624133 17 O -0.628671 18 H 0.161900 19 H 0.160331 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149584 2 C -0.178175 3 C 0.099427 4 C -0.008003 5 C 0.267910 6 C -0.181161 10 C -0.077520 11 C -0.009108 15 S 1.189851 16 O -0.624133 17 O -0.628671 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4722 Y= 0.3410 Z= 0.0835 Tot= 2.4970 N-N= 3.477601062684D+02 E-N=-6.237476844882D+02 KE=-3.449014400359D+01 1|1| IMPERIAL COLLEGE-CHWS-109|FTS|RPM6|ZDO|C8H8O2S1|DK1814|07-Feb-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,0.5441732075,-0.419556831,1.73 46328883|C,0.198274262,0.7943546379,1.1573594976|C,-1.0449171635,0.915 2083836,0.3675277478|C,-1.5559457055,-0.35794706,-0.2086583852|C,-0.69 02695039,-1.5486306787,0.0118816533|C,0.0917184394,-1.6258931048,1.156 6454727|H,-1.2924669897,3.0199741022,0.6268130022|H,1.2645987331,-0.45 63090066,2.5544036875|H,0.6184155295,1.7226950217,1.5491387519|C,-1.65 57422288,2.0976451979,0.1999698081|C,-2.7174841678,-0.4703759777,-0.86 70097302|H,-0.8936944571,-2.4328786407,-0.5949166218|H,0.4706123815,-2 .5779635447,1.514648966|H,-3.0760497202,-1.3989563993,-1.2881559144|S, 1.4189017246,0.3757676479,-0.7525219212|O,0.6682225249,-0.8184982097,- 1.1712841934|O,2.7741148149,0.4670448756,-0.3064073831|H,-2.5666731429 ,2.2259767024,-0.3645013304|H,-3.394096538,0.3570918841,-1.0295779957| |Version=EM64W-G09RevD.01|State=1-A|HF=0.0064407|RMSD=6.324e-009|RMSF= 1.483e-005|Dipole=-0.9717628,0.1426669,0.0200671|PG=C01 [X(C8H8O2S1)]| |@ I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726) Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 07 17:55:24 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoTS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5441732075,-0.419556831,1.7346328883 C,0,0.198274262,0.7943546379,1.1573594976 C,0,-1.0449171635,0.9152083836,0.3675277478 C,0,-1.5559457055,-0.35794706,-0.2086583852 C,0,-0.6902695039,-1.5486306787,0.0118816533 C,0,0.0917184394,-1.6258931048,1.1566454727 H,0,-1.2924669897,3.0199741022,0.6268130022 H,0,1.2645987331,-0.4563090066,2.5544036875 H,0,0.6184155295,1.7226950217,1.5491387519 C,0,-1.6557422288,2.0976451979,0.1999698081 C,0,-2.7174841678,-0.4703759777,-0.8670097302 H,0,-0.8936944571,-2.4328786407,-0.5949166218 H,0,0.4706123815,-2.5779635447,1.514648966 H,0,-3.0760497202,-1.3989563993,-1.2881559144 S,0,1.4189017246,0.3757676479,-0.7525219212 O,0,0.6682225249,-0.8184982097,-1.1712841934 O,0,2.7741148149,0.4670448756,-0.3064073831 H,0,-2.5666731429,2.2259767024,-0.3645013304 H,0,-3.394096538,0.3570918841,-1.0295779957 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4121 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.092 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4778 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.488 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3414 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4885 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3399 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3885 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0915 calculate D2E/DX2 analytically ! ! R12 R(5,16) 1.9438 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0854 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0793 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0793 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0808 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0812 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4714 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4297 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.8059 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.4038 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.3354 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2287 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.9041 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.4876 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.2074 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.4608 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.3311 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.2974 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 124.0415 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.6529 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.616 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.2093 calculate D2E/DX2 analytically ! ! A15 A(4,5,16) 90.9054 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 121.2116 calculate D2E/DX2 analytically ! ! A17 A(6,5,16) 97.4195 calculate D2E/DX2 analytically ! ! A18 A(12,5,16) 95.518 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 118.0585 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 120.1638 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 121.153 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.4105 calculate D2E/DX2 analytically ! ! A23 A(3,10,18) 123.6742 calculate D2E/DX2 analytically ! ! A24 A(7,10,18) 112.9115 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.4456 calculate D2E/DX2 analytically ! ! A26 A(4,11,19) 123.5169 calculate D2E/DX2 analytically ! ! A27 A(14,11,19) 113.0373 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.6248 calculate D2E/DX2 analytically ! ! A29 A(5,16,15) 119.2207 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 26.8861 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -174.5869 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -160.9039 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -2.3769 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2327 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 171.2783 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -172.0608 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -1.0152 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -23.6467 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 156.0642 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 177.1186 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -3.1704 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -4.1935 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.7694 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 176.1016 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -4.9355 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -0.4206 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) -179.6599 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 179.2664 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 0.0271 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 30.6425 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -165.098 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,16) -68.4216 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) -148.3585 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,12) 15.901 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,16) 112.5773 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 179.5296 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) -0.6473 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -1.5603 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) 178.2628 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -29.334 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 159.7133 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 167.0512 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -3.9015 calculate D2E/DX2 analytically ! ! D35 D(16,5,6,1) 65.9652 calculate D2E/DX2 analytically ! ! D36 D(16,5,6,13) -104.9875 calculate D2E/DX2 analytically ! ! D37 D(4,5,16,15) 68.623 calculate D2E/DX2 analytically ! ! D38 D(6,5,16,15) -51.4086 calculate D2E/DX2 analytically ! ! D39 D(12,5,16,15) -173.9282 calculate D2E/DX2 analytically ! ! D40 D(17,15,16,5) 106.3377 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 0.544173 -0.419557 1.734633 2 6 0 0.198274 0.794355 1.157359 3 6 0 -1.044917 0.915208 0.367528 4 6 0 -1.555946 -0.357947 -0.208658 5 6 0 -0.690270 -1.548631 0.011882 6 6 0 0.091718 -1.625893 1.156645 7 1 0 -1.292467 3.019974 0.626813 8 1 0 1.264599 -0.456309 2.554404 9 1 0 0.618416 1.722695 1.549139 10 6 0 -1.655742 2.097645 0.199970 11 6 0 -2.717484 -0.470376 -0.867010 12 1 0 -0.893694 -2.432879 -0.594917 13 1 0 0.470612 -2.577964 1.514649 14 1 0 -3.076050 -1.398956 -1.288156 15 16 0 1.418902 0.375768 -0.752522 16 8 0 0.668223 -0.818498 -1.171284 17 8 0 2.774115 0.467045 -0.306407 18 1 0 -2.566673 2.225977 -0.364501 19 1 0 -3.394097 0.357092 -1.029578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387974 0.000000 3 C 2.485112 1.477824 0.000000 4 C 2.861936 2.504215 1.487974 0.000000 5 C 2.401360 2.755215 2.514510 1.488543 0.000000 6 C 1.412102 2.422592 2.893414 2.487275 1.388510 7 H 4.053503 2.730782 2.135076 3.489668 4.648971 8 H 1.091965 2.157067 3.463719 3.949640 3.388081 9 H 2.151549 1.091708 2.194291 3.485222 3.844137 10 C 3.678468 2.460191 1.341395 2.491359 3.776618 11 C 4.172474 3.768191 2.498281 1.339865 2.458594 12 H 3.398195 3.831175 3.486955 2.212038 1.091550 13 H 2.170835 3.402110 3.976804 3.464852 2.159973 14 H 4.816896 4.638141 3.496019 2.135353 2.721111 15 S 2.753839 2.304950 2.759694 3.111887 2.955711 16 O 2.935796 2.871363 2.882452 2.466917 1.943830 17 O 3.150325 2.980721 3.903850 4.409035 4.020723 18 H 4.591577 3.465622 2.137691 2.778942 4.232046 19 H 4.873809 4.228359 2.789631 2.136349 3.468011 6 7 8 9 10 6 C 0.000000 7 H 4.876553 0.000000 8 H 2.167326 4.726387 0.000000 9 H 3.412404 2.486984 2.485190 0.000000 10 C 4.222983 1.079284 4.538109 2.670700 0.000000 11 C 3.649934 4.055209 5.250072 4.666429 2.976655 12 H 2.165695 5.602254 4.299218 4.914493 4.662425 13 H 1.085433 5.935790 2.492573 4.303336 5.301989 14 H 4.007906 5.135681 5.873251 5.607497 4.056848 15 S 3.068058 4.030622 3.413491 2.784355 3.650416 16 O 2.530514 4.670260 3.790461 3.723016 3.973039 17 O 3.703534 4.891363 3.363846 3.109139 4.747516 18 H 4.921162 1.799093 5.513013 3.749680 1.079302 19 H 4.567571 3.775105 5.933800 4.961341 2.750125 11 12 13 14 15 11 C 0.000000 12 H 2.692891 0.000000 13 H 4.503130 2.516476 0.000000 14 H 1.080831 2.512419 4.671679 0.000000 15 S 4.223595 3.641625 3.842375 4.862215 0.000000 16 O 3.417131 2.319053 3.216987 3.790800 1.471446 17 O 5.599169 4.684615 4.230183 6.218538 1.429669 18 H 2.746921 4.955490 5.986163 3.775280 4.411195 19 H 1.081173 3.771588 5.479381 1.803253 4.821002 16 17 18 19 16 O 0.000000 17 O 2.614463 0.000000 18 H 4.514895 5.623276 0.000000 19 H 4.231374 6.211433 2.149346 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 0.571654 -0.375425 1.729661 2 6 0 0.204901 0.822043 1.131302 3 6 0 -1.052016 0.913795 0.359483 4 6 0 -1.560160 -0.376565 -0.179800 5 6 0 -0.679721 -1.554033 0.052917 6 6 0 0.121409 -1.598489 1.186131 7 1 0 -1.315373 3.021480 0.575948 8 1 0 1.305582 -0.387219 2.538116 9 1 0 0.622471 1.762730 1.495404 10 6 0 -1.676712 2.086540 0.175729 11 6 0 -2.731087 -0.514337 -0.816343 12 1 0 -0.884516 -2.453466 -0.530657 13 1 0 0.515105 -2.538797 1.558943 14 1 0 -3.087565 -1.455356 -1.210806 15 16 0 1.398363 0.372021 -0.788574 16 8 0 0.652409 -0.838145 -1.168315 17 8 0 2.759694 0.485672 -0.366894 18 1 0 -2.597848 2.193855 -0.376433 19 1 0 -3.418096 0.303051 -0.986140 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5591252 0.9420777 0.8588724 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 347.7601062684 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoTS.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=1902523. 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) = 0.644067468153E-02 A.U. after 2 cycles NFock= 1 Conv=0.80D-09 -V/T= 1.0002 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=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.24D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.34D-07 Max=6.90D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 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 -- -1.17074 -1.10937 -1.07010 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90241 -0.85085 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63636 -0.61212 -0.60350 -0.58616 -0.54763 Alpha occ. eigenvalues -- -0.54387 -0.52823 -0.52119 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44428 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40590 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01498 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16323 0.16934 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26999 0.28011 Alpha virt. eigenvalues -- 0.28580 0.29141 0.32247 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996986 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349568 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.900573 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.008003 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877223 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.353737 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 H 0.838680 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853431 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.828607 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.400740 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.327635 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854868 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 0.827424 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841804 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.810149 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.624133 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.628671 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838100 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.839669 Mulliken charges: 1 1 C 0.003014 2 C -0.349568 3 C 0.099427 4 C -0.008003 5 C 0.122777 6 C -0.353737 7 H 0.161320 8 H 0.146569 9 H 0.171393 10 C -0.400740 11 C -0.327635 12 H 0.145132 13 H 0.172576 14 H 0.158196 15 S 1.189851 16 O -0.624133 17 O -0.628671 18 H 0.161900 19 H 0.160331 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149584 2 C -0.178175 3 C 0.099427 4 C -0.008003 5 C 0.267910 6 C -0.181161 10 C -0.077520 11 C -0.009108 15 S 1.189851 16 O -0.624133 17 O -0.628671 APT charges: 1 1 C 0.309218 2 C -0.612079 3 C 0.219051 4 C -0.023416 5 C 0.338885 6 C -0.744332 7 H 0.218231 8 H 0.163268 9 H 0.185954 10 C -0.519243 11 C -0.398023 12 H 0.145213 13 H 0.217029 14 H 0.215842 15 S 1.275776 16 O -0.566460 17 O -0.762051 18 H 0.170390 19 H 0.166720 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472485 2 C -0.426125 3 C 0.219051 4 C -0.023416 5 C 0.484098 6 C -0.527303 10 C -0.130622 11 C -0.015461 15 S 1.275776 16 O -0.566460 17 O -0.762051 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4722 Y= 0.3410 Z= 0.0835 Tot= 2.4970 N-N= 3.477601062684D+02 E-N=-6.237476844944D+02 KE=-3.449014400515D+01 Exact polarizability: 120.758 11.408 119.319 18.431 3.482 76.832 Approx polarizability: 95.268 15.568 98.075 20.920 3.370 65.962 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 --- -453.3473 -2.2896 -1.5081 -0.4316 0.2053 0.2680 Low frequencies --- 0.6058 57.3839 91.8723 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2304896 41.3959509 34.4052595 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 -- -453.3473 57.3839 91.8723 Red. masses -- 9.1954 3.7856 7.4141 Frc consts -- 1.1135 0.0073 0.0369 IR Inten -- 35.5014 0.1066 6.8361 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.01 0.03 0.06 0.01 -0.06 -0.15 0.10 2 6 -0.20 0.01 0.32 0.04 0.04 -0.03 0.03 -0.11 0.11 3 6 -0.01 -0.02 0.02 -0.02 0.01 0.06 0.10 -0.02 0.01 4 6 -0.01 -0.03 0.04 0.04 0.03 -0.04 0.04 0.01 -0.01 5 6 -0.35 -0.17 0.37 -0.02 0.01 0.08 -0.03 -0.05 0.01 6 6 -0.07 -0.05 -0.04 -0.02 0.04 0.08 -0.10 -0.11 0.06 7 1 -0.01 -0.01 0.01 -0.18 -0.04 0.32 0.32 0.02 -0.13 8 1 0.19 -0.05 -0.16 0.06 0.08 -0.02 -0.10 -0.20 0.13 9 1 -0.11 0.04 0.14 0.07 0.05 -0.09 0.06 -0.15 0.15 10 6 0.01 -0.01 -0.02 -0.14 -0.02 0.25 0.25 0.04 -0.13 11 6 0.00 0.02 -0.02 0.16 0.07 -0.27 0.06 0.09 -0.06 12 1 -0.28 -0.10 0.24 -0.05 -0.03 0.14 -0.07 -0.03 0.00 13 1 0.24 0.03 -0.12 -0.06 0.05 0.14 -0.18 -0.14 0.07 14 1 -0.04 0.02 0.03 0.21 0.08 -0.34 0.01 0.12 -0.08 15 16 0.09 -0.04 -0.11 -0.02 -0.05 -0.04 -0.11 -0.01 0.00 16 8 0.27 0.16 -0.27 0.00 -0.09 0.04 0.06 -0.16 0.13 17 8 0.02 0.04 -0.02 -0.01 0.01 -0.08 -0.09 0.41 -0.20 18 1 0.05 0.00 -0.08 -0.20 -0.03 0.35 0.33 0.12 -0.24 19 1 0.08 0.05 -0.14 0.22 0.09 -0.40 0.11 0.13 -0.07 4 5 6 A A A Frequencies -- 145.7656 175.7549 223.0346 Red. masses -- 6.3133 10.7331 5.6749 Frc consts -- 0.0790 0.1953 0.1663 IR Inten -- 4.2275 6.3157 16.4697 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.09 -0.20 -0.02 0.14 -0.10 0.05 0.13 2 6 -0.01 -0.01 0.14 -0.11 -0.02 0.10 -0.19 0.08 0.29 3 6 0.04 -0.03 0.05 -0.06 -0.03 0.00 -0.04 0.09 0.09 4 6 0.06 -0.04 0.05 -0.04 -0.02 -0.03 0.10 0.08 -0.03 5 6 0.06 -0.04 0.10 0.00 0.01 -0.04 0.20 0.11 -0.16 6 6 0.13 -0.02 0.05 -0.14 -0.01 0.06 0.12 0.06 -0.10 7 1 0.16 0.01 -0.23 -0.16 -0.04 0.02 -0.18 0.07 0.11 8 1 0.08 0.00 0.08 -0.33 -0.04 0.25 -0.19 0.02 0.21 9 1 -0.07 -0.01 0.19 -0.16 -0.02 0.15 -0.23 0.07 0.35 10 6 0.15 -0.01 -0.17 -0.10 -0.05 -0.01 -0.05 0.07 0.00 11 6 0.19 -0.03 -0.18 -0.05 -0.07 -0.01 0.06 0.01 0.06 12 1 0.06 -0.05 0.13 0.10 0.03 -0.11 0.21 0.13 -0.20 13 1 0.19 -0.01 0.01 -0.19 -0.02 0.09 0.21 0.07 -0.20 14 1 0.26 -0.03 -0.25 0.00 -0.08 -0.02 0.14 0.01 -0.01 15 16 -0.14 0.10 0.02 0.13 0.07 0.12 -0.04 -0.11 -0.05 16 8 -0.23 0.17 -0.06 -0.03 0.16 0.14 0.06 -0.16 -0.08 17 8 -0.09 -0.22 -0.04 0.34 -0.12 -0.55 -0.06 -0.06 -0.05 18 1 0.23 -0.01 -0.30 -0.08 -0.08 -0.06 0.06 0.05 -0.19 19 1 0.24 -0.02 -0.33 -0.09 -0.10 0.01 -0.06 -0.06 0.22 7 8 9 A A A Frequencies -- 261.7424 307.3372 329.2936 Red. masses -- 4.4655 12.7252 2.6945 Frc consts -- 0.1802 0.7082 0.1721 IR Inten -- 0.1907 57.4007 7.4975 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.01 -0.17 0.06 -0.03 -0.09 0.02 0.01 -0.05 2 6 -0.07 0.03 0.03 -0.01 0.00 -0.01 -0.04 0.00 -0.02 3 6 -0.10 0.00 0.07 0.00 0.00 -0.01 -0.07 0.04 -0.01 4 6 -0.10 0.00 0.07 0.03 -0.01 -0.03 -0.06 0.03 -0.01 5 6 -0.07 0.01 0.01 -0.05 -0.05 0.02 -0.04 0.04 0.01 6 6 0.19 0.01 -0.17 -0.01 -0.04 -0.03 0.00 0.01 -0.04 7 1 -0.06 0.05 -0.23 -0.15 -0.01 -0.03 0.37 0.05 0.18 8 1 0.37 0.01 -0.33 0.17 -0.05 -0.19 0.07 0.02 -0.10 9 1 -0.15 0.04 0.09 -0.06 -0.01 0.08 -0.05 0.00 -0.01 10 6 -0.06 0.00 -0.11 -0.06 -0.04 -0.05 0.14 0.17 0.10 11 6 -0.04 0.10 -0.08 -0.04 0.16 0.05 -0.01 -0.24 -0.05 12 1 -0.18 0.00 0.06 -0.05 -0.03 -0.02 -0.06 0.03 0.01 13 1 0.36 0.02 -0.34 0.05 -0.04 -0.07 0.04 0.01 -0.08 14 1 -0.05 0.15 -0.18 -0.20 0.23 0.03 0.22 -0.36 0.03 15 16 0.01 -0.08 0.14 -0.18 0.30 -0.02 -0.03 0.01 0.04 16 8 -0.03 -0.05 0.11 0.49 -0.25 0.21 0.06 -0.03 0.01 17 8 0.05 0.06 -0.06 -0.05 -0.35 -0.06 0.00 -0.03 -0.02 18 1 -0.03 -0.05 -0.17 -0.04 -0.10 -0.10 0.15 0.43 0.15 19 1 0.02 0.15 -0.10 0.06 0.27 0.15 -0.18 -0.42 -0.17 10 11 12 A A A Frequencies -- 340.1153 402.0405 429.1144 Red. masses -- 11.7719 2.5723 3.0366 Frc consts -- 0.8023 0.2450 0.3294 IR Inten -- 82.0460 0.1822 7.8626 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.01 0.08 -0.08 -0.10 -0.05 0.01 0.06 2 6 0.13 0.06 -0.14 0.05 0.00 0.05 0.07 -0.01 -0.09 3 6 0.15 0.03 -0.21 0.03 0.12 0.08 -0.11 -0.04 0.19 4 6 0.16 0.00 -0.14 0.07 0.12 0.03 -0.12 -0.03 0.20 5 6 -0.01 -0.08 0.03 -0.03 0.05 -0.02 0.04 0.05 -0.03 6 6 0.02 0.07 -0.01 -0.14 -0.06 0.03 -0.03 0.03 0.03 7 1 -0.13 -0.04 0.19 -0.35 0.13 -0.16 0.27 0.08 -0.50 8 1 -0.17 0.11 0.13 0.25 -0.17 -0.25 -0.12 0.02 0.12 9 1 0.12 0.09 -0.16 0.14 -0.05 0.08 0.16 -0.01 -0.21 10 6 -0.03 -0.03 0.06 -0.12 0.01 -0.08 0.02 -0.01 -0.06 11 6 0.02 0.05 0.10 0.10 -0.09 0.04 0.00 0.02 -0.05 12 1 -0.02 -0.11 0.10 -0.10 0.09 -0.06 0.13 0.10 -0.13 13 1 0.04 0.10 0.07 -0.36 -0.11 0.13 -0.05 0.01 0.02 14 1 -0.19 0.04 0.33 0.32 -0.19 0.06 0.22 0.11 -0.46 15 16 -0.19 -0.09 0.37 -0.01 -0.01 0.02 0.00 0.00 0.01 16 8 0.13 0.00 -0.42 0.00 0.00 -0.03 0.10 -0.03 -0.15 17 8 -0.04 0.01 -0.14 0.00 0.00 0.00 0.02 0.00 -0.01 18 1 -0.09 -0.06 0.15 -0.08 -0.24 -0.20 -0.12 -0.07 0.17 19 1 0.12 0.13 0.08 -0.10 -0.27 0.02 -0.09 -0.02 0.13 13 14 15 A A A Frequencies -- 454.9046 492.4376 550.1862 Red. masses -- 2.7981 3.6332 3.5542 Frc consts -- 0.3412 0.5191 0.6339 IR Inten -- 7.3033 3.6278 2.4723 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.06 -0.02 0.04 0.01 0.15 -0.11 0.11 -0.12 2 6 -0.03 0.03 0.09 0.17 0.01 0.08 0.05 0.20 0.06 3 6 -0.03 -0.13 0.06 0.18 -0.05 0.01 0.08 -0.04 0.04 4 6 -0.03 -0.05 -0.13 -0.12 0.09 -0.05 0.09 -0.06 0.03 5 6 0.06 0.04 -0.06 -0.12 0.14 -0.01 -0.09 -0.18 -0.11 6 6 -0.13 0.12 0.10 0.02 0.14 -0.12 -0.10 0.07 -0.14 7 1 0.07 -0.15 0.20 -0.16 -0.05 -0.11 0.26 -0.01 -0.26 8 1 0.41 0.01 -0.24 -0.12 -0.12 0.29 -0.14 -0.05 -0.08 9 1 -0.10 0.09 0.01 0.14 0.03 0.06 0.04 0.19 0.08 10 6 0.08 -0.08 0.01 0.02 -0.16 0.00 0.07 -0.06 0.03 11 6 -0.10 0.01 -0.03 -0.11 -0.08 -0.07 0.10 -0.03 0.04 12 1 0.16 -0.03 0.00 -0.14 0.10 0.03 -0.12 -0.18 -0.07 13 1 -0.40 0.08 0.29 0.13 0.08 -0.35 0.00 0.15 -0.02 14 1 -0.10 0.09 -0.22 0.02 -0.22 0.12 0.27 0.06 -0.32 15 16 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 16 8 0.01 0.00 -0.04 0.02 -0.02 0.03 -0.04 0.02 0.10 17 8 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.00 18 1 0.23 0.05 -0.19 -0.04 -0.41 0.03 -0.11 -0.11 0.33 19 1 -0.17 0.02 0.27 -0.20 -0.21 -0.30 -0.07 -0.09 0.40 16 17 18 A A A Frequencies -- 599.2484 604.6257 721.5777 Red. masses -- 1.1493 1.4052 3.4744 Frc consts -- 0.2432 0.3027 1.0659 IR Inten -- 6.5027 4.0144 4.1156 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.02 -0.04 0.03 -0.04 0.00 0.00 0.07 2 6 -0.04 0.00 0.06 0.02 0.06 0.00 0.03 -0.05 -0.06 3 6 0.02 0.00 -0.04 -0.02 -0.02 0.08 -0.18 -0.03 0.26 4 6 -0.01 -0.01 0.00 -0.02 -0.04 0.09 0.16 0.05 -0.26 5 6 0.04 0.02 -0.03 0.01 -0.03 -0.06 -0.05 -0.05 0.01 6 6 -0.03 0.00 0.02 -0.05 0.03 -0.03 0.03 0.04 -0.05 7 1 0.30 0.08 -0.45 -0.12 -0.06 0.24 0.21 0.10 -0.39 8 1 0.09 -0.02 -0.07 -0.01 -0.02 -0.06 -0.04 0.00 0.10 9 1 -0.12 0.00 0.14 0.08 0.06 -0.08 0.23 -0.03 -0.33 10 6 0.00 0.00 0.00 0.03 -0.02 0.00 0.00 0.03 -0.03 11 6 -0.01 0.00 0.00 0.03 -0.01 0.00 0.01 -0.01 0.04 12 1 0.08 0.03 -0.06 0.10 0.02 -0.16 -0.25 -0.17 0.26 13 1 -0.11 -0.02 0.07 -0.03 0.05 0.01 0.06 0.04 -0.08 14 1 -0.18 -0.06 0.30 -0.22 -0.11 0.47 -0.21 -0.08 0.41 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.02 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 1 -0.31 -0.08 0.51 0.22 0.04 -0.30 -0.04 0.01 0.02 19 1 0.16 0.08 -0.30 0.32 0.12 -0.54 0.07 0.03 -0.03 19 20 21 A A A Frequencies -- 783.7483 824.2778 840.9397 Red. masses -- 1.3362 5.2222 3.0412 Frc consts -- 0.4836 2.0905 1.2671 IR Inten -- 115.6974 0.1224 1.1989 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.04 0.19 -0.01 0.24 -0.06 0.02 -0.04 2 6 0.00 0.02 -0.01 -0.06 -0.21 -0.02 -0.12 -0.06 -0.09 3 6 -0.01 -0.01 0.02 -0.04 0.04 -0.15 -0.02 -0.15 -0.03 4 6 -0.01 0.01 0.02 0.04 -0.08 0.15 0.09 0.11 0.05 5 6 -0.02 -0.01 -0.01 -0.09 -0.10 -0.14 -0.04 0.18 0.03 6 6 0.06 0.02 -0.03 -0.11 0.27 -0.13 -0.05 0.02 0.01 7 1 0.01 -0.02 0.02 0.02 -0.02 0.13 0.33 -0.33 0.12 8 1 -0.32 0.04 0.28 0.27 -0.14 0.14 0.07 0.14 -0.16 9 1 -0.31 0.01 0.36 -0.03 -0.12 -0.25 -0.31 0.02 -0.04 10 6 0.00 -0.01 0.00 -0.09 0.08 -0.04 0.04 -0.18 -0.01 11 6 0.00 0.00 0.01 0.14 -0.02 0.06 0.13 0.07 0.09 12 1 -0.40 -0.14 0.34 -0.16 -0.19 0.04 -0.21 0.22 0.02 13 1 -0.41 -0.04 0.31 -0.25 0.16 -0.19 0.14 -0.01 -0.29 14 1 0.01 -0.01 0.02 0.08 0.07 -0.06 0.40 -0.10 0.21 15 16 0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 16 8 -0.03 -0.07 -0.06 0.00 0.01 0.02 -0.01 -0.01 0.00 17 8 0.05 0.01 0.02 0.01 0.00 0.00 0.01 0.00 0.00 18 1 0.04 0.01 -0.05 -0.11 0.30 0.06 0.06 0.08 0.05 19 1 0.02 0.00 -0.06 0.29 0.12 0.08 -0.01 -0.10 -0.02 22 23 24 A A A Frequencies -- 863.6016 920.2109 945.9314 Red. masses -- 2.6215 1.4092 1.5571 Frc consts -- 1.1519 0.7031 0.8209 IR Inten -- 4.6663 4.4279 7.6714 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.04 0.08 -0.01 -0.04 0.02 0.02 0.03 2 6 -0.02 -0.02 -0.02 0.06 -0.01 -0.07 -0.03 -0.04 -0.03 3 6 -0.01 -0.03 0.00 -0.03 0.01 0.03 0.00 0.00 0.01 4 6 0.00 0.02 0.02 0.02 -0.01 -0.02 -0.01 0.04 -0.01 5 6 0.01 0.04 0.01 -0.03 0.00 0.02 -0.01 -0.14 -0.02 6 6 0.09 -0.02 -0.08 -0.08 0.03 0.04 0.02 0.02 0.01 7 1 0.05 -0.06 0.04 -0.03 0.05 -0.05 -0.10 0.08 -0.06 8 1 -0.34 0.07 0.31 -0.27 0.01 0.27 0.03 0.10 0.02 9 1 0.05 0.01 -0.18 -0.47 -0.01 0.55 -0.16 -0.01 0.05 10 6 0.00 -0.03 -0.01 -0.01 0.02 0.01 0.02 0.01 0.02 11 6 0.01 0.02 0.01 0.02 -0.02 0.00 -0.04 0.13 0.01 12 1 0.04 0.12 -0.12 0.25 0.07 -0.19 0.28 -0.07 -0.20 13 1 -0.62 -0.09 0.44 0.28 0.05 -0.26 0.05 0.09 0.17 14 1 0.07 -0.02 0.05 -0.09 0.03 -0.01 0.48 -0.20 0.21 15 16 -0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 16 8 0.11 0.18 0.10 0.02 0.04 0.01 -0.01 -0.01 0.00 17 8 -0.14 -0.03 -0.04 -0.03 0.00 -0.01 0.01 0.00 0.00 18 1 0.02 0.04 -0.02 0.04 0.00 -0.08 0.02 -0.15 -0.02 19 1 -0.02 -0.02 -0.05 0.09 0.06 0.08 -0.44 -0.33 -0.29 25 26 27 A A A Frequencies -- 950.0964 981.7873 988.0754 Red. masses -- 1.5577 1.6255 1.5651 Frc consts -- 0.8285 0.9231 0.9003 IR Inten -- 3.4864 13.3407 44.1828 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.01 -0.09 -0.01 0.07 0.08 -0.01 -0.08 2 6 0.09 0.07 0.07 0.09 0.01 -0.04 -0.05 0.00 0.04 3 6 -0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 4 6 0.00 0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.02 5 6 -0.01 -0.02 0.02 0.08 -0.02 -0.05 0.09 0.00 -0.06 6 6 -0.01 -0.03 0.02 0.00 0.00 0.01 -0.09 -0.01 0.07 7 1 0.42 -0.31 0.19 0.12 -0.06 0.01 -0.10 0.03 0.04 8 1 -0.16 -0.15 0.19 0.39 -0.10 -0.36 -0.35 0.03 0.31 9 1 0.19 0.03 0.00 -0.20 -0.04 0.41 0.20 0.01 -0.28 10 6 -0.12 -0.04 -0.08 -0.04 -0.01 -0.01 0.02 0.01 0.00 11 6 -0.02 0.04 0.00 -0.03 0.03 0.00 -0.02 0.03 0.00 12 1 0.14 0.03 -0.12 -0.35 -0.21 0.41 -0.37 -0.20 0.41 13 1 0.05 -0.03 -0.03 0.09 0.03 0.00 0.36 0.04 -0.25 14 1 0.12 -0.06 0.07 0.08 -0.03 0.01 0.12 -0.04 0.01 15 16 0.00 0.01 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 16 8 -0.01 -0.02 -0.01 0.05 0.07 0.01 0.02 0.03 0.00 17 8 0.02 0.00 0.01 -0.07 -0.01 -0.02 -0.03 -0.01 -0.01 18 1 -0.07 0.65 0.07 0.03 0.20 -0.06 -0.03 -0.09 0.05 19 1 -0.14 -0.10 -0.06 -0.08 -0.06 -0.15 -0.09 -0.07 -0.14 28 29 30 A A A Frequencies -- 1026.0090 1039.1503 1137.3013 Red. masses -- 1.3821 1.3604 1.5415 Frc consts -- 0.8572 0.8655 1.1747 IR Inten -- 50.1015 115.9898 13.2765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.06 -0.04 -0.10 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 -0.07 0.00 3 6 -0.03 -0.01 0.05 0.01 0.00 -0.01 0.03 0.03 0.02 4 6 0.01 0.01 -0.02 0.02 0.01 -0.05 0.00 -0.02 0.00 5 6 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.05 0.05 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 7 1 -0.33 -0.11 0.56 0.11 0.03 -0.18 0.07 -0.06 0.03 8 1 0.03 -0.01 -0.03 -0.01 0.00 0.01 -0.10 -0.14 -0.06 9 1 -0.06 0.00 0.08 0.02 0.00 -0.03 0.42 -0.39 0.29 10 6 0.08 0.02 -0.14 -0.02 -0.01 0.04 -0.01 -0.02 -0.01 11 6 -0.02 -0.01 0.05 -0.07 -0.03 0.14 0.00 0.01 0.00 12 1 0.03 0.00 -0.01 0.06 0.01 -0.03 0.48 -0.25 0.33 13 1 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.07 0.22 0.16 14 1 0.09 0.04 -0.18 0.30 0.13 -0.58 0.04 -0.02 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.34 -0.08 0.55 0.11 0.03 -0.17 -0.01 0.02 0.01 19 1 0.10 0.04 -0.18 0.30 0.13 -0.57 0.00 0.00 0.01 31 32 33 A A A Frequencies -- 1146.7249 1160.6084 1182.5653 Red. masses -- 1.4844 11.2119 1.0783 Frc consts -- 1.1500 8.8982 0.8885 IR Inten -- 40.7710 201.0995 2.6756 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.01 2 6 -0.04 -0.06 -0.01 0.00 0.05 0.02 -0.02 0.02 -0.01 3 6 0.07 0.03 0.05 -0.02 -0.01 -0.01 0.04 0.03 0.03 4 6 -0.02 0.10 0.00 0.02 -0.04 -0.02 0.00 -0.03 0.00 5 6 -0.01 -0.07 -0.05 -0.09 0.00 0.05 -0.02 -0.01 -0.02 6 6 0.01 0.00 0.03 0.03 0.01 0.00 0.00 -0.02 0.01 7 1 0.16 -0.13 0.07 -0.05 0.06 -0.05 0.05 -0.03 0.02 8 1 0.01 0.49 0.00 0.01 -0.23 -0.01 0.05 0.70 -0.01 9 1 0.15 -0.18 0.12 -0.08 0.17 -0.26 0.15 -0.10 0.13 10 6 -0.02 -0.04 -0.02 0.00 0.02 0.01 -0.01 -0.01 -0.01 11 6 -0.01 -0.05 -0.02 0.01 0.02 0.01 -0.01 0.00 0.00 12 1 -0.30 0.16 -0.28 0.33 -0.07 0.00 0.15 -0.14 0.11 13 1 0.33 0.28 0.39 -0.23 -0.21 -0.28 -0.31 -0.32 -0.43 14 1 -0.20 0.07 -0.09 0.10 -0.04 0.04 0.01 -0.01 0.01 15 16 0.02 0.01 0.01 0.33 0.14 0.11 0.00 0.00 0.00 16 8 0.00 -0.01 -0.01 -0.11 -0.21 -0.08 0.00 0.00 0.00 17 8 -0.04 0.00 -0.01 -0.53 -0.05 -0.16 0.00 0.00 0.00 18 1 0.00 0.09 0.01 0.00 -0.01 0.00 0.00 0.05 0.01 19 1 0.08 0.06 0.04 -0.01 -0.01 0.03 -0.03 -0.02 -0.02 34 35 36 A A A Frequencies -- 1244.5132 1305.5573 1328.9161 Red. masses -- 1.3882 1.3337 1.2449 Frc consts -- 1.2668 1.3394 1.2954 IR Inten -- 0.2994 15.3159 17.5518 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.01 -0.05 0.00 -0.02 -0.01 -0.03 2 6 -0.02 -0.02 -0.01 0.07 -0.01 0.05 -0.02 -0.04 0.00 3 6 0.08 0.04 0.05 -0.02 -0.04 -0.02 0.07 0.01 0.04 4 6 -0.03 0.12 0.02 -0.01 -0.06 -0.01 0.04 -0.07 0.01 5 6 -0.01 -0.03 -0.02 -0.05 0.08 -0.03 0.01 0.02 0.03 6 6 0.00 -0.02 -0.01 -0.02 -0.04 -0.04 0.00 0.04 -0.01 7 1 0.11 -0.09 0.05 -0.33 0.20 -0.17 -0.32 0.18 -0.17 8 1 -0.01 -0.05 0.00 0.02 0.43 -0.02 -0.03 -0.01 -0.03 9 1 -0.47 0.33 -0.39 -0.11 0.12 -0.10 -0.12 0.05 -0.10 10 6 -0.02 -0.03 -0.02 0.01 0.00 0.01 0.00 -0.03 0.00 11 6 0.00 -0.04 -0.01 0.00 0.01 0.00 0.02 0.01 0.02 12 1 0.43 -0.35 0.32 0.11 -0.07 0.12 -0.10 0.11 -0.07 13 1 0.02 -0.01 0.02 0.21 0.21 0.32 -0.03 0.01 -0.03 14 1 -0.14 0.05 -0.05 0.32 -0.18 0.13 -0.36 0.22 -0.14 15 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.10 0.02 0.00 0.34 0.06 0.02 0.50 0.10 19 1 0.07 0.06 0.05 0.18 0.19 0.13 -0.33 -0.35 -0.25 37 38 39 A A A Frequencies -- 1344.2623 1371.2589 1435.2462 Red. masses -- 1.3859 2.4107 4.2095 Frc consts -- 1.4755 2.6708 5.1090 IR Inten -- 5.1341 31.9823 6.5444 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.03 0.02 0.04 -0.13 -0.12 -0.16 2 6 0.06 0.00 0.04 0.03 0.06 0.01 0.19 -0.13 0.17 3 6 -0.06 0.01 -0.03 -0.15 -0.13 -0.11 -0.11 -0.06 -0.07 4 6 0.04 -0.06 0.01 -0.02 0.22 0.04 -0.03 0.13 0.01 5 6 -0.04 0.07 -0.01 -0.01 -0.05 -0.04 0.16 -0.13 0.15 6 6 -0.03 -0.03 -0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 7 1 0.32 -0.15 0.17 -0.39 0.19 -0.19 0.01 0.00 0.01 8 1 0.02 0.29 0.00 0.03 0.03 0.03 -0.08 0.44 -0.14 9 1 -0.09 0.10 -0.07 0.33 -0.18 0.24 -0.26 0.19 -0.27 10 6 -0.02 0.06 0.00 0.06 -0.05 0.03 -0.01 0.03 0.00 11 6 0.05 0.02 0.03 0.07 -0.03 0.03 -0.01 -0.01 -0.01 12 1 0.12 -0.06 0.11 0.28 -0.24 0.18 -0.19 0.21 -0.19 13 1 0.15 0.15 0.22 0.02 -0.04 0.01 -0.24 -0.04 -0.32 14 1 -0.31 0.21 -0.12 -0.37 0.24 -0.13 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.45 -0.10 0.04 0.18 0.05 -0.03 -0.12 -0.04 19 1 -0.27 -0.31 -0.21 -0.08 -0.14 -0.07 0.05 0.08 0.05 40 41 42 A A A Frequencies -- 1500.0277 1605.0157 1763.8574 Red. masses -- 10.2236 8.7257 9.9426 Frc consts -- 13.5535 13.2436 18.2254 IR Inten -- 258.4993 48.7575 7.7438 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.52 0.01 -0.11 0.39 -0.17 0.01 -0.02 0.00 2 6 0.11 -0.29 0.03 0.18 -0.34 0.19 0.05 -0.02 0.04 3 6 0.00 0.04 0.03 -0.03 -0.03 -0.02 -0.27 0.57 -0.07 4 6 -0.03 0.01 0.00 -0.01 -0.04 -0.01 -0.26 -0.10 -0.16 5 6 0.28 0.02 0.22 -0.26 0.06 -0.29 0.00 -0.02 0.00 6 6 -0.29 -0.28 -0.39 0.23 -0.04 0.31 0.02 0.01 0.02 7 1 0.02 -0.03 0.03 0.03 0.02 0.02 -0.08 -0.23 -0.09 8 1 -0.06 0.09 0.05 -0.12 -0.30 -0.09 0.00 0.01 0.03 9 1 -0.02 -0.20 0.17 -0.12 -0.08 -0.08 -0.09 0.08 -0.06 10 6 -0.02 -0.01 -0.02 -0.04 0.06 -0.01 0.23 -0.43 0.06 11 6 -0.03 0.00 -0.02 0.06 0.00 0.03 0.21 0.03 0.11 12 1 0.12 0.01 0.22 0.04 -0.18 -0.02 -0.06 0.00 -0.04 13 1 -0.10 0.01 0.01 -0.09 -0.28 -0.18 0.00 -0.01 0.01 14 1 0.00 -0.02 0.01 0.00 0.03 0.01 0.07 0.09 0.05 15 16 0.01 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 -0.08 -0.08 0.02 0.01 0.00 0.00 0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.05 -0.02 -0.05 -0.03 -0.03 0.22 -0.01 0.13 19 1 0.02 0.04 0.02 0.02 -0.05 -0.02 0.07 -0.10 0.02 43 44 45 A A A Frequencies -- 1768.2194 2723.4241 2729.5746 Red. masses -- 9.8052 1.0945 1.0945 Frc consts -- 18.0625 4.7830 4.8046 IR Inten -- 6.9739 37.0847 41.5809 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 3 6 -0.19 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.54 0.04 0.30 0.00 0.01 0.00 0.00 0.00 0.00 5 6 -0.05 0.03 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 -0.09 -0.07 -0.02 -0.06 -0.02 0.19 0.60 0.23 8 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.05 0.00 0.05 9 1 -0.05 0.00 -0.03 0.01 0.02 0.01 -0.06 -0.14 -0.05 10 6 0.12 -0.21 0.04 0.01 0.00 0.00 -0.06 -0.04 -0.05 11 6 -0.44 -0.05 -0.24 -0.02 0.08 0.01 0.00 0.01 0.00 12 1 0.09 -0.05 0.03 0.03 0.13 0.09 0.00 -0.01 0.00 13 1 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 0.01 0.00 14 1 -0.07 -0.24 -0.09 -0.26 -0.56 -0.26 -0.03 -0.06 -0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.11 -0.01 0.07 -0.06 0.01 -0.04 0.61 -0.12 0.35 19 1 -0.16 0.22 -0.04 0.48 -0.51 0.13 0.05 -0.05 0.01 46 47 48 A A A Frequencies -- 2736.1222 2739.2923 2750.1078 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7347 4.7331 4.7824 IR Inten -- 101.5819 34.8915 135.0819 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.04 0.00 -0.05 -0.02 -0.01 -0.03 2 6 0.00 -0.01 0.00 0.01 0.03 0.01 -0.03 -0.06 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 0.01 0.03 0.01 -0.02 -0.08 -0.03 0.00 0.02 0.01 8 1 -0.06 0.00 -0.06 0.57 -0.01 0.64 0.31 -0.01 0.35 9 1 0.06 0.12 0.05 -0.18 -0.40 -0.15 0.33 0.73 0.28 10 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.18 0.79 0.51 0.03 0.13 0.09 -0.01 -0.05 -0.03 13 1 0.06 -0.14 0.06 -0.04 0.08 -0.04 -0.07 0.18 -0.07 14 1 0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.01 0.02 -0.08 0.02 -0.05 0.10 -0.02 0.06 19 1 -0.09 0.10 -0.03 -0.01 0.01 0.00 0.01 -0.01 0.00 49 50 51 A A A Frequencies -- 2769.2604 2780.3041 2790.1370 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8554 4.8043 4.8355 IR Inten -- 205.4675 217.5455 151.8116 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 0.01 0.02 0.01 0.10 0.26 0.11 0.22 0.58 0.25 8 1 -0.13 0.00 -0.15 -0.01 0.00 -0.01 0.03 0.00 0.03 9 1 -0.04 -0.09 -0.03 0.00 0.00 0.00 0.02 0.05 0.02 10 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.03 -0.05 0.01 11 6 0.01 0.00 0.00 -0.05 -0.01 -0.03 0.02 0.00 0.01 12 1 0.03 0.12 0.08 0.01 0.04 0.02 -0.01 -0.03 -0.02 13 1 -0.34 0.82 -0.33 -0.04 0.09 -0.04 0.02 -0.06 0.02 14 1 -0.03 -0.09 -0.04 0.22 0.58 0.24 -0.10 -0.25 -0.11 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.00 -0.02 -0.23 0.03 -0.14 -0.53 0.06 -0.32 19 1 -0.06 0.08 -0.02 0.39 -0.46 0.10 -0.17 0.20 -0.04 ------------------- - 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 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 -- 1157.534481915.703072101.29147 X 0.99861 -0.02358 0.04715 Y 0.02256 0.99950 0.02196 Z -0.04765 -0.02087 0.99865 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07483 0.04521 0.04122 Rotational constants (GHZ): 1.55913 0.94208 0.85887 1 imaginary frequencies ignored. Zero-point vibrational energy 344898.7 (Joules/Mol) 82.43277 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.56 132.18 209.72 252.87 320.90 (Kelvin) 376.59 442.19 473.78 489.35 578.45 617.40 654.51 708.51 791.59 862.18 869.92 1038.19 1127.64 1185.95 1209.92 1242.53 1323.98 1360.98 1366.98 1412.57 1421.62 1476.20 1495.10 1636.32 1649.88 1669.85 1701.45 1790.57 1878.40 1912.01 1934.09 1972.93 2065.00 2158.20 2309.26 2537.79 2544.07 3918.39 3927.24 3936.66 3941.23 3956.79 3984.34 4000.23 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141590 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095629 Sum of electronic and zero-point Energies= 0.137806 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148975 Sum of electronic and thermal Free Energies= 0.102069 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.720 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.776 27.533 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.620 Vibration 3 0.617 1.907 2.727 Vibration 4 0.628 1.872 2.373 Vibration 5 0.649 1.806 1.934 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.212 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103255D-43 -43.986089 -101.281713 Total V=0 0.273827D+17 16.437476 37.848688 Vib (Bot) 0.156090D-57 -57.806624 -133.104670 Vib (Bot) 1 0.359969D+01 0.556265 1.280848 Vib (Bot) 2 0.223721D+01 0.349706 0.805229 Vib (Bot) 3 0.139274D+01 0.143870 0.331273 Vib (Bot) 4 0.114444D+01 0.058595 0.134919 Vib (Bot) 5 0.885740D+00 -0.052694 -0.121332 Vib (Bot) 6 0.741434D+00 -0.129927 -0.299169 Vib (Bot) 7 0.616210D+00 -0.210271 -0.484168 Vib (Bot) 8 0.567662D+00 -0.245910 -0.566230 Vib (Bot) 9 0.545908D+00 -0.262881 -0.605306 Vib (Bot) 10 0.442666D+00 -0.353923 -0.814939 Vib (Bot) 11 0.406323D+00 -0.391129 -0.900607 Vib (Bot) 12 0.375470D+00 -0.425425 -0.979577 Vib (Bot) 13 0.335988D+00 -0.473677 -1.090681 Vib (Bot) 14 0.285184D+00 -0.544874 -1.254620 Vib (Bot) 15 0.249371D+00 -0.603154 -1.388813 Vib (Bot) 16 0.245787D+00 -0.609442 -1.403291 Vib (V=0) 0.413944D+03 2.616941 6.025730 Vib (V=0) 1 0.413425D+01 0.616397 1.419306 Vib (V=0) 2 0.279240D+01 0.445978 1.026902 Vib (V=0) 3 0.197977D+01 0.296615 0.682981 Vib (V=0) 4 0.174890D+01 0.242765 0.558987 Vib (V=0) 5 0.151712D+01 0.181020 0.416815 Vib (V=0) 6 0.139427D+01 0.144348 0.332373 Vib (V=0) 7 0.129355D+01 0.111782 0.257387 Vib (V=0) 8 0.125647D+01 0.099151 0.228303 Vib (V=0) 9 0.124028D+01 0.093520 0.215337 Vib (V=0) 10 0.116780D+01 0.067368 0.155120 Vib (V=0) 11 0.114428D+01 0.058533 0.134777 Vib (V=0) 12 0.112528D+01 0.051261 0.118034 Vib (V=0) 13 0.110240D+01 0.042340 0.097491 Vib (V=0) 14 0.107561D+01 0.031656 0.072891 Vib (V=0) 15 0.105874D+01 0.024788 0.057076 Vib (V=0) 16 0.105715D+01 0.024135 0.055572 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772717D+06 5.888021 13.557669 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003903 -0.000051900 0.000027366 2 6 0.000017024 0.000037162 -0.000002043 3 6 -0.000012523 0.000000880 -0.000014789 4 6 0.000018903 -0.000005349 0.000017053 5 6 -0.000027717 -0.000004350 0.000002914 6 6 -0.000004748 0.000010416 0.000003006 7 1 0.000000158 0.000000507 -0.000000063 8 1 0.000002602 -0.000002292 -0.000000396 9 1 -0.000004693 0.000007207 0.000009442 10 6 0.000001941 -0.000001180 -0.000001593 11 6 0.000001225 0.000001289 -0.000005490 12 1 0.000005891 0.000010180 -0.000002689 13 1 0.000006600 -0.000000786 -0.000003807 14 1 -0.000000128 -0.000000047 -0.000000193 15 16 -0.000002937 0.000023795 -0.000055156 16 8 0.000003825 -0.000026684 0.000003499 17 8 -0.000008950 0.000000976 0.000023742 18 1 -0.000000301 0.000000218 -0.000000360 19 1 -0.000000075 -0.000000041 -0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055156 RMS 0.000014834 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052654 RMS 0.000013672 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 --- -0.06416 0.00216 0.01086 0.01139 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02944 0.04199 0.04422 0.04655 Eigenvalues --- 0.06068 0.07777 0.07985 0.08517 0.08589 Eigenvalues --- 0.09254 0.10118 0.10408 0.10656 0.10774 Eigenvalues --- 0.10869 0.14120 0.14727 0.14867 0.16119 Eigenvalues --- 0.18472 0.22915 0.25904 0.26378 0.26833 Eigenvalues --- 0.26938 0.27183 0.27650 0.27936 0.28115 Eigenvalues --- 0.28704 0.36838 0.37731 0.39064 0.45017 Eigenvalues --- 0.49936 0.53995 0.61813 0.75673 0.76880 Eigenvalues --- 0.83736 Eigenvectors required to have negative eigenvalues: R12 R18 D1 D9 D3 1 0.77747 -0.21965 -0.18904 0.18256 -0.16068 R2 R1 D31 R10 D21 1 0.15873 -0.15182 0.14975 -0.14614 -0.14251 Angle between quadratic step and forces= 59.45 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032017 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62289 0.00004 0.00000 0.00011 0.00011 2.62300 R2 2.66849 -0.00001 0.00000 -0.00006 -0.00006 2.66843 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.79268 0.00003 0.00000 0.00002 0.00002 2.79270 R5 2.06303 0.00001 0.00000 0.00001 0.00001 2.06304 R6 2.81186 0.00001 0.00000 -0.00002 -0.00002 2.81185 R7 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R8 2.81294 -0.00001 0.00000 -0.00003 -0.00003 2.81291 R9 2.53198 0.00000 0.00000 0.00001 0.00001 2.53199 R10 2.62390 0.00001 0.00000 0.00003 0.00003 2.62393 R11 2.06273 -0.00001 0.00000 -0.00002 -0.00002 2.06271 R12 3.67331 0.00001 0.00000 -0.00025 -0.00025 3.67305 R13 2.05117 0.00000 0.00000 0.00001 0.00001 2.05119 R14 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R15 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R16 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.78063 0.00001 0.00000 0.00010 0.00010 2.78073 R19 2.70168 0.00000 0.00000 0.00003 0.00003 2.70171 A1 2.09101 -0.00001 0.00000 0.00000 0.00000 2.09101 A2 2.10144 0.00001 0.00000 -0.00003 -0.00003 2.10142 A3 2.08280 0.00000 0.00000 0.00001 0.00001 2.08281 A4 2.09839 -0.00001 0.00000 -0.00001 -0.00001 2.09838 A5 2.09272 0.00001 0.00000 -0.00003 -0.00003 2.09269 A6 2.03309 0.00000 0.00000 0.00000 0.00000 2.03309 A7 2.01075 0.00001 0.00000 -0.00003 -0.00003 2.01072 A8 2.11989 0.00000 0.00000 0.00002 0.00002 2.11991 A9 2.15253 0.00000 0.00000 0.00001 0.00001 2.15254 A10 2.01232 0.00000 0.00000 0.00006 0.00006 2.01237 A11 2.16493 0.00000 0.00000 -0.00003 -0.00003 2.16491 A12 2.10579 0.00000 0.00000 -0.00003 -0.00003 2.10576 A13 2.08769 -0.00001 0.00000 0.00001 0.00001 2.08770 A14 2.04569 0.00002 0.00000 0.00000 0.00000 2.04569 A15 1.58660 -0.00002 0.00000 0.00012 0.00012 1.58672 A16 2.11554 -0.00001 0.00000 0.00003 0.00003 2.11557 A17 1.70029 0.00004 0.00000 -0.00004 -0.00004 1.70025 A18 1.66710 -0.00002 0.00000 -0.00020 -0.00020 1.66690 A19 2.06051 0.00002 0.00000 0.00001 0.00001 2.06052 A20 2.09725 -0.00001 0.00000 0.00000 0.00000 2.09725 A21 2.11452 -0.00001 0.00000 -0.00003 -0.00003 2.11449 A22 2.15392 0.00000 0.00000 -0.00001 -0.00001 2.15391 A23 2.15852 0.00000 0.00000 0.00001 0.00001 2.15853 A24 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A26 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.24493 0.00001 0.00000 -0.00006 -0.00006 2.24486 A29 2.08079 0.00001 0.00000 -0.00002 -0.00002 2.08077 D1 0.46925 0.00000 0.00000 -0.00001 -0.00001 0.46924 D2 -3.04712 0.00000 0.00000 -0.00014 -0.00014 -3.04726 D3 -2.80830 -0.00001 0.00000 -0.00009 -0.00009 -2.80839 D4 -0.04148 -0.00001 0.00000 -0.00022 -0.00022 -0.04170 D5 0.00406 -0.00001 0.00000 0.00000 0.00000 0.00406 D6 2.98937 -0.00001 0.00000 -0.00018 -0.00018 2.98920 D7 -3.00303 0.00000 0.00000 0.00007 0.00007 -3.00296 D8 -0.01772 0.00000 0.00000 -0.00010 -0.00010 -0.01782 D9 -0.41271 0.00001 0.00000 -0.00004 -0.00004 -0.41275 D10 2.72383 0.00000 0.00000 0.00005 0.00005 2.72388 D11 3.09130 0.00001 0.00000 0.00010 0.00010 3.09140 D12 -0.05533 0.00000 0.00000 0.00018 0.00018 -0.05515 D13 -0.07319 -0.00001 0.00000 0.00010 0.00010 -0.07309 D14 3.05030 -0.00001 0.00000 0.00031 0.00031 3.05061 D15 3.07355 0.00000 0.00000 0.00001 0.00001 3.07357 D16 -0.08614 0.00000 0.00000 0.00022 0.00022 -0.08592 D17 -0.00734 0.00000 0.00000 -0.00006 -0.00006 -0.00740 D18 -3.13566 0.00000 0.00000 -0.00005 -0.00005 -3.13571 D19 3.12879 0.00000 0.00000 0.00003 0.00003 3.12882 D20 0.00047 0.00000 0.00000 0.00004 0.00004 0.00051 D21 0.53481 0.00000 0.00000 -0.00012 -0.00012 0.53469 D22 -2.88150 0.00000 0.00000 0.00002 0.00002 -2.88149 D23 -1.19418 -0.00003 0.00000 -0.00014 -0.00014 -1.19433 D24 -2.58934 0.00000 0.00000 -0.00032 -0.00032 -2.58967 D25 0.27752 0.00000 0.00000 -0.00018 -0.00018 0.27734 D26 1.96485 -0.00003 0.00000 -0.00034 -0.00034 1.96450 D27 3.13338 0.00000 0.00000 -0.00008 -0.00008 3.13331 D28 -0.01130 0.00000 0.00000 -0.00011 -0.00011 -0.01140 D29 -0.02723 0.00000 0.00000 0.00014 0.00014 -0.02709 D30 3.11127 0.00000 0.00000 0.00011 0.00011 3.11138 D31 -0.51197 0.00000 0.00000 0.00008 0.00008 -0.51189 D32 2.78752 0.00000 0.00000 0.00025 0.00025 2.78777 D33 2.91559 0.00000 0.00000 -0.00006 -0.00006 2.91553 D34 -0.06809 0.00000 0.00000 0.00011 0.00011 -0.06798 D35 1.15131 0.00000 0.00000 0.00020 0.00020 1.15151 D36 -1.83238 0.00000 0.00000 0.00037 0.00037 -1.83201 D37 1.19770 -0.00004 0.00000 -0.00086 -0.00086 1.19683 D38 -0.89725 -0.00004 0.00000 -0.00089 -0.00089 -0.89814 D39 -3.03562 -0.00003 0.00000 -0.00086 -0.00086 -3.03648 D40 1.85594 -0.00005 0.00000 -0.00007 -0.00007 1.85587 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001367 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-5.996188D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,8) 1.092 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4778 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,4) 1.488 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3414 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4885 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3399 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3885 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0915 -DE/DX = 0.0 ! ! R12 R(5,16) 1.9438 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0854 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0793 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0793 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0808 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0812 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4714 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.8059 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.4038 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.3354 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2287 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.9041 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.4876 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2074 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.4608 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3311 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.2974 -DE/DX = 0.0 ! ! A11 A(3,4,11) 124.0415 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.6529 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.616 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.2093 -DE/DX = 0.0 ! ! A15 A(4,5,16) 90.9054 -DE/DX = 0.0 ! ! A16 A(6,5,12) 121.2116 -DE/DX = 0.0 ! ! A17 A(6,5,16) 97.4195 -DE/DX = 0.0 ! ! A18 A(12,5,16) 95.518 -DE/DX = 0.0 ! ! A19 A(1,6,5) 118.0585 -DE/DX = 0.0 ! ! A20 A(1,6,13) 120.1638 -DE/DX = 0.0 ! ! A21 A(5,6,13) 121.153 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.4105 -DE/DX = 0.0 ! ! A23 A(3,10,18) 123.6742 -DE/DX = 0.0 ! ! A24 A(7,10,18) 112.9115 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.4456 -DE/DX = 0.0 ! ! A26 A(4,11,19) 123.5169 -DE/DX = 0.0 ! ! A27 A(14,11,19) 113.0373 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.6248 -DE/DX = 0.0 ! ! A29 A(5,16,15) 119.2207 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 26.8861 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -174.5869 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -160.9039 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -2.3769 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2327 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 171.2783 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -172.0608 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -1.0152 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -23.6467 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 156.0642 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 177.1186 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -3.1704 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -4.1935 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.7694 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 176.1016 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.9355 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -0.4206 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) -179.6599 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 179.2664 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 0.0271 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 30.6425 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -165.098 -DE/DX = 0.0 ! ! D23 D(3,4,5,16) -68.4216 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) -148.3585 -DE/DX = 0.0 ! ! D25 D(11,4,5,12) 15.901 -DE/DX = 0.0 ! ! D26 D(11,4,5,16) 112.5773 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 179.5296 -DE/DX = 0.0 ! ! D28 D(3,4,11,19) -0.6473 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -1.5603 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) 178.2628 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -29.334 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 159.7133 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 167.0512 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -3.9015 -DE/DX = 0.0 ! ! D35 D(16,5,6,1) 65.9652 -DE/DX = 0.0 ! ! D36 D(16,5,6,13) -104.9875 -DE/DX = 0.0 ! ! D37 D(4,5,16,15) 68.623 -DE/DX = 0.0 ! ! D38 D(6,5,16,15) -51.4086 -DE/DX = 0.0 ! ! D39 D(12,5,16,15) -173.9282 -DE/DX = 0.0 ! ! 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-0.00001890,0.00000535,-0.00001705,0.00002772,0.00000435,-0.00000291,0 .00000475,-0.00001042,-0.00000301,-0.00000016,-0.00000051,0.00000006,- 0.00000260,0.00000229,0.00000040,0.00000469,-0.00000721,-0.00000944,-0 .00000194,0.00000118,0.00000159,-0.00000122,-0.00000129,0.00000549,-0. 00000589,-0.00001018,0.00000269,-0.00000660,0.00000079,0.00000381,0.00 000013,0.00000005,0.00000019,0.00000294,-0.00002380,0.00005516,-0.0000 0383,0.00002668,-0.00000350,0.00000895,-0.00000098,-0.00002374,0.00000 030,-0.00000022,0.00000036,0.00000007,0.00000004,0.00000044|||@ I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726) Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 07 17:55:29 2017.