Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9568. 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 08-Mar-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic irced produ ct opt and freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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 -1.5849 2.73636 -0.69788 C -1.00108 1.67799 -1.40904 C -0.41703 0.62413 -0.70965 C -0.41703 0.62413 0.70965 C -1.00108 1.67799 1.40904 C -1.5849 2.73636 0.69788 H -2.03985 3.56299 -1.24248 H -1.00344 1.68283 -2.49745 H -1.00344 1.68283 2.49745 H -2.03985 3.56299 1.24248 C 0.24561 -0.54815 1.34891 H -0.46652 -1.13078 1.96976 H 1.03291 -0.23278 2.06477 C 0.24561 -0.54815 -1.34891 H 1.03291 -0.23278 -2.06477 H -0.46652 -1.13078 -1.96976 S 0.90383 -1.50438 0. O 2.34656 -1.40249 0. O 0.29632 -2.81728 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4024 estimate D2E/DX2 ! ! R2 R(1,6) 1.3958 estimate D2E/DX2 ! ! R3 R(1,7) 1.0894 estimate D2E/DX2 ! ! R4 R(2,3) 1.3932 estimate D2E/DX2 ! ! R5 R(2,8) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4193 estimate D2E/DX2 ! ! R7 R(3,14) 1.4906 estimate D2E/DX2 ! ! R8 R(4,5) 1.3932 estimate D2E/DX2 ! ! R9 R(4,11) 1.4906 estimate D2E/DX2 ! ! R10 R(5,6) 1.4024 estimate D2E/DX2 ! ! R11 R(5,9) 1.0884 estimate D2E/DX2 ! ! R12 R(6,10) 1.0894 estimate D2E/DX2 ! ! R13 R(11,12) 1.11 estimate D2E/DX2 ! ! R14 R(11,13) 1.1098 estimate D2E/DX2 ! ! R15 R(11,17) 1.7797 estimate D2E/DX2 ! ! R16 R(14,15) 1.1098 estimate D2E/DX2 ! ! R17 R(14,16) 1.11 estimate D2E/DX2 ! ! R18 R(14,17) 1.7797 estimate D2E/DX2 ! ! R19 R(17,18) 1.4463 estimate D2E/DX2 ! ! R20 R(17,19) 1.4466 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4709 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.5365 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.9926 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.3952 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.1876 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.4171 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.1338 estimate D2E/DX2 ! ! A8 A(2,3,14) 124.4695 estimate D2E/DX2 ! ! A9 A(4,3,14) 115.3948 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.1338 estimate D2E/DX2 ! ! A11 A(3,4,11) 115.3948 estimate D2E/DX2 ! ! A12 A(5,4,11) 124.4695 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.3952 estimate D2E/DX2 ! ! A14 A(4,5,9) 120.4171 estimate D2E/DX2 ! ! A15 A(6,5,9) 120.1876 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.4709 estimate D2E/DX2 ! ! A17 A(1,6,10) 119.9926 estimate D2E/DX2 ! ! A18 A(5,6,10) 119.5365 estimate D2E/DX2 ! ! A19 A(4,11,12) 111.5596 estimate D2E/DX2 ! ! A20 A(4,11,13) 111.6223 estimate D2E/DX2 ! ! A21 A(4,11,17) 105.1841 estimate D2E/DX2 ! ! A22 A(12,11,13) 104.0929 estimate D2E/DX2 ! ! A23 A(12,11,17) 112.2846 estimate D2E/DX2 ! ! A24 A(13,11,17) 112.2848 estimate D2E/DX2 ! ! A25 A(3,14,15) 111.6223 estimate D2E/DX2 ! ! A26 A(3,14,16) 111.5596 estimate D2E/DX2 ! ! A27 A(3,14,17) 105.1841 estimate D2E/DX2 ! ! A28 A(15,14,16) 104.0929 estimate D2E/DX2 ! ! A29 A(15,14,17) 112.2848 estimate D2E/DX2 ! ! A30 A(16,14,17) 112.2846 estimate D2E/DX2 ! ! A31 A(11,17,14) 98.5692 estimate D2E/DX2 ! ! A32 A(11,17,18) 109.3346 estimate D2E/DX2 ! ! A33 A(11,17,19) 109.4096 estimate D2E/DX2 ! ! A34 A(14,17,18) 109.3346 estimate D2E/DX2 ! ! A35 A(14,17,19) 109.4096 estimate D2E/DX2 ! ! A36 A(18,17,19) 118.8707 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.1128 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.9834 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.8328 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0378 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.9453 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9454 estimate D2E/DX2 ! ! D8 D(7,1,6,10) -0.0001 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.1124 estimate D2E/DX2 ! ! D10 D(1,2,3,14) -179.359 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 179.9827 estimate D2E/DX2 ! ! D12 D(8,2,3,14) 0.5112 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -179.5176 estimate D2E/DX2 ! ! D15 D(14,3,4,5) 179.5176 estimate D2E/DX2 ! ! D16 D(14,3,4,11) 0.0 estimate D2E/DX2 ! ! D17 D(2,3,14,15) 54.052 estimate D2E/DX2 ! ! D18 D(2,3,14,16) -61.9399 estimate D2E/DX2 ! ! D19 D(2,3,14,17) 176.074 estimate D2E/DX2 ! ! D20 D(4,3,14,15) -125.442 estimate D2E/DX2 ! ! D21 D(4,3,14,16) 118.5661 estimate D2E/DX2 ! ! D22 D(4,3,14,17) -3.42 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.1124 estimate D2E/DX2 ! ! D24 D(3,4,5,9) -179.9827 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 179.359 estimate D2E/DX2 ! ! D26 D(11,4,5,9) -0.5112 estimate D2E/DX2 ! ! D27 D(3,4,11,12) -118.5661 estimate D2E/DX2 ! ! D28 D(3,4,11,13) 125.4421 estimate D2E/DX2 ! ! D29 D(3,4,11,17) 3.42 estimate D2E/DX2 ! ! D30 D(5,4,11,12) 61.9399 estimate D2E/DX2 ! ! D31 D(5,4,11,13) -54.0519 estimate D2E/DX2 ! ! D32 D(5,4,11,17) -176.074 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.1128 estimate D2E/DX2 ! ! D34 D(4,5,6,10) -179.8327 estimate D2E/DX2 ! ! D35 D(9,5,6,1) 179.9834 estimate D2E/DX2 ! ! D36 D(9,5,6,10) 0.0378 estimate D2E/DX2 ! ! D37 D(4,11,17,14) -4.739 estimate D2E/DX2 ! ! D38 D(4,11,17,18) 109.3218 estimate D2E/DX2 ! ! D39 D(4,11,17,19) -118.9071 estimate D2E/DX2 ! ! D40 D(12,11,17,14) 116.7757 estimate D2E/DX2 ! ! D41 D(12,11,17,18) -129.1635 estimate D2E/DX2 ! ! D42 D(12,11,17,19) 2.6075 estimate D2E/DX2 ! ! D43 D(13,11,17,14) -126.3304 estimate D2E/DX2 ! ! D44 D(13,11,17,18) -12.2696 estimate D2E/DX2 ! ! D45 D(13,11,17,19) 119.5014 estimate D2E/DX2 ! ! D46 D(3,14,17,11) 4.739 estimate D2E/DX2 ! ! D47 D(3,14,17,18) -109.3218 estimate D2E/DX2 ! ! D48 D(3,14,17,19) 118.9071 estimate D2E/DX2 ! ! D49 D(15,14,17,11) 126.3304 estimate D2E/DX2 ! ! D50 D(15,14,17,18) 12.2696 estimate D2E/DX2 ! ! D51 D(15,14,17,19) -119.5014 estimate D2E/DX2 ! ! D52 D(16,14,17,11) -116.7757 estimate D2E/DX2 ! ! D53 D(16,14,17,18) 129.1635 estimate D2E/DX2 ! ! D54 D(16,14,17,19) -2.6076 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.584896 2.736363 -0.697881 2 6 0 -1.001082 1.677988 -1.409043 3 6 0 -0.417027 0.624125 -0.709645 4 6 0 -0.417027 0.624125 0.709645 5 6 0 -1.001082 1.677988 1.409043 6 6 0 -1.584896 2.736363 0.697881 7 1 0 -2.039847 3.562990 -1.242479 8 1 0 -1.003442 1.682832 -2.497452 9 1 0 -1.003442 1.682832 2.497452 10 1 0 -2.039846 3.562990 1.242479 11 6 0 0.245614 -0.548151 1.348906 12 1 0 -0.466522 -1.130783 1.969758 13 1 0 1.032905 -0.232779 2.064767 14 6 0 0.245614 -0.548151 -1.348906 15 1 0 1.032906 -0.232779 -2.064767 16 1 0 -0.466521 -1.130783 -1.969758 17 16 0 0.903829 -1.504383 0.000000 18 8 0 2.346559 -1.402494 0.000000 19 8 0 0.296323 -2.817277 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402408 0.000000 3 C 2.413629 1.393164 0.000000 4 C 2.794029 2.437332 1.419290 0.000000 5 C 2.429017 2.818086 2.437332 1.393164 0.000000 6 C 1.395762 2.429017 2.794029 2.413629 1.402408 7 H 1.089440 2.158705 3.399174 3.883460 3.415089 8 H 2.164826 1.088422 2.158934 3.427859 3.906499 9 H 3.414406 3.906499 3.427859 2.158934 1.088422 10 H 2.157612 3.415089 3.883459 3.399174 2.158705 11 C 4.281137 3.757157 2.459869 1.490630 2.552168 12 H 4.829273 4.426200 3.203335 2.161027 2.913649 13 H 4.827102 4.455950 3.245605 2.161699 2.866724 14 C 3.816102 2.552168 1.490630 2.459869 3.757157 15 H 4.187728 2.866725 2.161700 3.245605 4.455950 16 H 4.221759 2.913649 2.161027 3.203335 4.426200 17 S 4.966358 3.967565 2.603613 2.603613 3.967565 18 O 5.750958 4.762507 3.499741 3.499741 4.762507 19 O 5.904993 4.886314 3.585486 3.585486 4.886314 6 7 8 9 10 6 C 0.000000 7 H 2.157612 0.000000 8 H 3.414406 2.486782 0.000000 9 H 2.164826 4.312333 4.994904 0.000000 10 H 1.089440 2.484958 4.312332 2.486782 0.000000 11 C 3.816102 5.370297 4.618647 2.802960 4.704905 12 H 4.221759 5.901298 5.306664 2.912589 5.003578 13 H 4.187728 5.898097 5.350712 2.829044 4.952355 14 C 4.281137 4.704906 2.802960 4.618647 5.370296 15 H 4.827102 4.952356 2.829045 5.350712 5.898097 16 H 4.829273 5.003578 2.912589 5.306664 5.901298 17 S 4.966358 5.990597 4.475856 4.475856 5.990596 18 O 5.750958 6.740945 5.194132 5.194132 6.740945 19 O 5.904993 6.907188 5.308261 5.308261 6.907188 11 12 13 14 15 11 C 0.000000 12 H 1.109980 0.000000 13 H 1.109839 1.750348 0.000000 14 C 2.697812 3.443854 3.517449 0.000000 15 H 3.517450 4.396827 4.129534 1.109840 0.000000 16 H 3.443854 3.939516 4.396826 1.109979 1.750348 17 S 1.779656 2.428453 2.428353 1.779656 2.428353 18 O 2.638829 3.444880 2.712413 2.638829 2.712412 19 O 2.640275 2.702987 3.389018 2.640275 3.389019 16 17 18 19 16 H 0.000000 17 S 2.428453 0.000000 18 O 3.444879 1.446323 0.000000 19 O 2.702987 1.446635 2.491000 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.081747 0.423874 0.697881 2 6 0 1.887873 0.235033 1.409043 3 6 0 0.697412 0.049153 0.709645 4 6 0 0.697412 0.049153 -0.709645 5 6 0 1.887873 0.235033 -1.409043 6 6 0 3.081747 0.423874 -0.697881 7 1 0 4.013572 0.572176 1.242479 8 1 0 1.893145 0.236144 2.497452 9 1 0 1.893145 0.236144 -2.497452 10 1 0 4.013572 0.572176 -1.242479 11 6 0 -0.634766 -0.147382 -1.348906 12 1 0 -0.657538 -1.067208 -1.969758 13 1 0 -0.869105 0.667708 -2.064767 14 6 0 -0.634766 -0.147382 1.348906 15 1 0 -0.869105 0.667708 2.064767 16 1 0 -0.657538 -1.067208 1.969758 17 16 0 -1.793680 -0.214788 0.000000 18 8 0 -2.598900 0.986658 0.000000 19 8 0 -2.457155 -1.500305 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5268057 0.6764031 0.6005458 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 340.9836849344 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Initial guess 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 of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 19 Cut=1.00D-07 Err=1.15D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101545384313 A.U. after 19 cycles NFock= 18 Conv=0.94D-08 -V/T= 0.9971 ********************************************************************** 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 -- -1.17795 -1.11929 -1.04473 -1.03174 -0.99806 Alpha occ. eigenvalues -- -0.91455 -0.89281 -0.79305 -0.76049 -0.72276 Alpha occ. eigenvalues -- -0.64533 -0.59837 -0.59740 -0.59364 -0.55613 Alpha occ. eigenvalues -- -0.54819 -0.53897 -0.53392 -0.52423 -0.52183 Alpha occ. eigenvalues -- -0.48034 -0.47602 -0.45924 -0.43304 -0.42816 Alpha occ. eigenvalues -- -0.42112 -0.40655 -0.37281 -0.36099 Alpha virt. eigenvalues -- -0.00753 -0.00744 0.02406 0.07694 0.09672 Alpha virt. eigenvalues -- 0.10711 0.12238 0.13345 0.13886 0.14559 Alpha virt. eigenvalues -- 0.15940 0.16286 0.16478 0.16966 0.17223 Alpha virt. eigenvalues -- 0.17730 0.18795 0.19789 0.20411 0.20670 Alpha virt. eigenvalues -- 0.20949 0.21155 0.21497 0.32217 0.32726 Alpha virt. eigenvalues -- 0.32956 0.34530 0.36200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137210 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169532 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.957101 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.957101 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169532 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137210 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.848856 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.842482 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842482 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848856 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.796858 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772910 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 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 0.773122 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.796858 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.773122 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772910 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.555892 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.922955 19 O 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 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.925009 Mulliken charges: 1 1 C -0.137210 2 C -0.169532 3 C 0.042899 4 C 0.042899 5 C -0.169532 6 C -0.137210 7 H 0.151144 8 H 0.157518 9 H 0.157518 10 H 0.151144 11 C -0.796858 12 H 0.227090 13 H 0.226878 14 C -0.796858 15 H 0.226878 16 H 0.227090 17 S 2.444108 18 O -0.922955 19 O -0.925009 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013934 2 C -0.012014 3 C 0.042899 4 C 0.042899 5 C -0.012014 6 C 0.013934 11 C -0.342890 14 C -0.342890 17 S 2.444108 18 O -0.922955 19 O -0.925009 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.8473 Y= 0.1868 Z= 0.0000 Tot= 4.8509 N-N= 3.409836849344D+02 E-N=-6.098101784977D+02 KE=-3.445683594300D+01 Symmetry A' KE=-2.210986989765D+01 Symmetry A" KE=-1.234696604535D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000108298 -0.000070433 -0.000008703 2 6 -0.000021688 -0.000004694 0.000018950 3 6 0.000061651 0.000053185 -0.000012742 4 6 0.000061651 0.000053185 0.000012742 5 6 -0.000021688 -0.000004694 -0.000018950 6 6 -0.000108298 -0.000070433 0.000008703 7 1 -0.000010397 -0.000018522 0.000003350 8 1 -0.000001806 -0.000000467 0.000001684 9 1 -0.000001806 -0.000000467 -0.000001684 10 1 -0.000010397 -0.000018522 -0.000003350 11 6 0.000147233 0.000078374 0.000010066 12 1 0.000035886 0.000024054 -0.000006350 13 1 -0.000000462 0.000003320 -0.000027181 14 6 0.000147233 0.000078374 -0.000010066 15 1 -0.000000462 0.000003320 0.000027181 16 1 0.000035886 0.000024054 0.000006350 17 16 0.000045646 -0.000036265 0.000000000 18 8 -0.000048930 -0.000279088 0.000000000 19 8 -0.000200954 0.000185717 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279088 RMS 0.000068757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242198 RMS 0.000078882 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00703 0.01195 0.01426 0.01624 0.02083 Eigenvalues --- 0.02100 0.02104 0.02118 0.02135 0.02139 Eigenvalues --- 0.03178 0.04775 0.05814 0.05989 0.06476 Eigenvalues --- 0.08094 0.08567 0.08606 0.09184 0.09351 Eigenvalues --- 0.10596 0.13482 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23230 0.24039 Eigenvalues --- 0.24646 0.27370 0.27455 0.32130 0.32602 Eigenvalues --- 0.32602 0.32617 0.32617 0.33069 0.34877 Eigenvalues --- 0.34877 0.34996 0.34996 0.38719 0.41783 Eigenvalues --- 0.44102 0.45681 0.46113 0.46654 0.97458 Eigenvalues --- 0.97600 RFO step: Lambda=-4.21058329D-05 EMin= 7.03088228D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01027845 RMS(Int)= 0.00005644 Iteration 2 RMS(Cart)= 0.00007266 RMS(Int)= 0.00000642 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000642 ClnCor: largest displacement from symmetrization is 3.33D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65017 -0.00002 0.00000 -0.00006 -0.00006 2.65011 R2 2.63761 0.00000 0.00000 -0.00002 -0.00002 2.63759 R3 2.05874 -0.00001 0.00000 -0.00003 -0.00003 2.05871 R4 2.63270 -0.00002 0.00000 -0.00003 -0.00003 2.63267 R5 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 R6 2.68207 0.00000 0.00000 -0.00001 -0.00001 2.68206 R7 2.81688 0.00000 0.00000 -0.00001 -0.00001 2.81688 R8 2.63270 -0.00002 0.00000 -0.00003 -0.00003 2.63267 R9 2.81688 0.00000 0.00000 -0.00001 -0.00001 2.81688 R10 2.65017 -0.00002 0.00000 -0.00006 -0.00006 2.65011 R11 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 R12 2.05874 -0.00001 0.00000 -0.00003 -0.00003 2.05871 R13 2.09756 -0.00004 0.00000 -0.00012 -0.00012 2.09744 R14 2.09729 -0.00002 0.00000 -0.00005 -0.00005 2.09724 R15 3.36306 -0.00002 0.00000 -0.00003 -0.00004 3.36302 R16 2.09729 -0.00002 0.00000 -0.00005 -0.00005 2.09724 R17 2.09756 -0.00004 0.00000 -0.00012 -0.00012 2.09744 R18 3.36306 -0.00002 0.00000 -0.00003 -0.00004 3.36302 R19 2.73316 -0.00007 0.00000 -0.00007 -0.00007 2.73308 R20 2.73374 -0.00008 0.00000 -0.00009 -0.00009 2.73366 A1 2.10261 0.00000 0.00000 -0.00001 -0.00001 2.10260 A2 2.08631 0.00000 0.00000 -0.00001 -0.00001 2.08629 A3 2.09427 0.00000 0.00000 0.00002 0.00002 2.09429 A4 2.08384 0.00000 0.00000 0.00003 0.00003 2.08387 A5 2.09767 0.00000 0.00000 -0.00001 -0.00002 2.09765 A6 2.10167 0.00000 0.00000 -0.00001 -0.00001 2.10166 A7 2.09673 0.00000 0.00000 -0.00002 -0.00002 2.09671 A8 2.17240 0.00001 0.00000 -0.00007 -0.00006 2.17234 A9 2.01402 -0.00001 0.00000 0.00013 0.00011 2.01413 A10 2.09673 0.00000 0.00000 -0.00002 -0.00002 2.09671 A11 2.01402 -0.00001 0.00000 0.00013 0.00011 2.01413 A12 2.17240 0.00001 0.00000 -0.00007 -0.00006 2.17234 A13 2.08384 0.00000 0.00000 0.00003 0.00003 2.08387 A14 2.10167 0.00000 0.00000 -0.00001 -0.00001 2.10166 A15 2.09767 0.00000 0.00000 -0.00001 -0.00002 2.09765 A16 2.10261 0.00000 0.00000 -0.00001 -0.00001 2.10260 A17 2.09427 0.00000 0.00000 0.00002 0.00002 2.09429 A18 2.08631 0.00000 0.00000 -0.00001 -0.00001 2.08629 A19 1.94708 -0.00012 0.00000 -0.00209 -0.00208 1.94500 A20 1.94818 0.00010 0.00000 0.00187 0.00188 1.95006 A21 1.83581 0.00003 0.00000 0.00051 0.00048 1.83629 A22 1.81676 0.00001 0.00000 -0.00008 -0.00008 1.81668 A23 1.95974 -0.00007 0.00000 -0.00187 -0.00186 1.95787 A24 1.95974 0.00005 0.00000 0.00163 0.00163 1.96137 A25 1.94818 0.00010 0.00000 0.00187 0.00188 1.95006 A26 1.94708 -0.00012 0.00000 -0.00209 -0.00208 1.94500 A27 1.83581 0.00003 0.00000 0.00051 0.00048 1.83629 A28 1.81676 0.00001 0.00000 -0.00008 -0.00008 1.81668 A29 1.95974 0.00005 0.00000 0.00163 0.00163 1.96137 A30 1.95974 -0.00007 0.00000 -0.00187 -0.00186 1.95787 A31 1.72036 -0.00002 0.00000 0.00030 0.00027 1.72062 A32 1.90825 0.00008 0.00000 0.00101 0.00102 1.90927 A33 1.90956 -0.00006 0.00000 -0.00107 -0.00107 1.90849 A34 1.90825 0.00008 0.00000 0.00101 0.00102 1.90927 A35 1.90956 -0.00006 0.00000 -0.00107 -0.00107 1.90849 A36 2.07469 -0.00001 0.00000 -0.00010 -0.00011 2.07458 D1 -0.00197 0.00007 0.00000 0.00296 0.00296 0.00099 D2 -3.14130 -0.00003 0.00000 -0.00145 -0.00145 3.14043 D3 3.13867 0.00006 0.00000 0.00298 0.00298 -3.14153 D4 -0.00066 -0.00003 0.00000 -0.00143 -0.00143 -0.00209 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14064 0.00000 0.00000 0.00002 0.00002 3.14066 D7 -3.14064 0.00000 0.00000 -0.00002 -0.00002 -3.14066 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00196 -0.00007 0.00000 -0.00295 -0.00295 -0.00099 D10 -3.13041 -0.00018 0.00000 -0.00846 -0.00846 -3.13887 D11 3.14129 0.00003 0.00000 0.00147 0.00147 -3.14042 D12 0.00892 -0.00008 0.00000 -0.00404 -0.00404 0.00488 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13317 -0.00010 0.00000 -0.00503 -0.00503 -3.13821 D15 3.13317 0.00010 0.00000 0.00503 0.00503 3.13821 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.94338 0.00007 0.00000 0.01171 0.01171 0.95510 D18 -1.08106 0.00007 0.00000 0.01194 0.01194 -1.06911 D19 3.07307 0.00021 0.00000 0.01507 0.01508 3.08815 D20 -2.18938 -0.00004 0.00000 0.00643 0.00643 -2.18294 D21 2.06937 -0.00003 0.00000 0.00667 0.00666 2.07603 D22 -0.05969 0.00010 0.00000 0.00980 0.00980 -0.04989 D23 -0.00196 0.00007 0.00000 0.00295 0.00295 0.00099 D24 -3.14129 -0.00003 0.00000 -0.00147 -0.00147 3.14042 D25 3.13041 0.00018 0.00000 0.00846 0.00846 3.13887 D26 -0.00892 0.00008 0.00000 0.00404 0.00404 -0.00488 D27 -2.06937 0.00003 0.00000 -0.00667 -0.00666 -2.07603 D28 2.18938 0.00004 0.00000 -0.00643 -0.00643 2.18294 D29 0.05969 -0.00010 0.00000 -0.00980 -0.00980 0.04989 D30 1.08106 -0.00007 0.00000 -0.01194 -0.01194 1.06911 D31 -0.94338 -0.00007 0.00000 -0.01171 -0.01171 -0.95510 D32 -3.07307 -0.00021 0.00000 -0.01507 -0.01508 -3.08815 D33 0.00197 -0.00007 0.00000 -0.00296 -0.00296 -0.00099 D34 -3.13867 -0.00006 0.00000 -0.00298 -0.00298 3.14153 D35 3.14130 0.00003 0.00000 0.00145 0.00145 -3.14043 D36 0.00066 0.00003 0.00000 0.00143 0.00143 0.00209 D37 -0.08271 0.00014 0.00000 0.01358 0.01358 -0.06913 D38 1.90803 0.00024 0.00000 0.01516 0.01516 1.92319 D39 -2.07532 0.00024 0.00000 0.01498 0.01498 -2.06034 D40 2.03812 -0.00003 0.00000 0.01029 0.01029 2.04841 D41 -2.25433 0.00007 0.00000 0.01188 0.01187 -2.24246 D42 0.04551 0.00007 0.00000 0.01169 0.01169 0.05720 D43 -2.20488 -0.00003 0.00000 0.01003 0.01003 -2.19485 D44 -0.21415 0.00007 0.00000 0.01162 0.01162 -0.20253 D45 2.08569 0.00007 0.00000 0.01143 0.01144 2.09713 D46 0.08271 -0.00014 0.00000 -0.01358 -0.01358 0.06913 D47 -1.90803 -0.00024 0.00000 -0.01516 -0.01516 -1.92319 D48 2.07532 -0.00024 0.00000 -0.01498 -0.01498 2.06034 D49 2.20488 0.00003 0.00000 -0.01003 -0.01003 2.19485 D50 0.21415 -0.00007 0.00000 -0.01162 -0.01162 0.20253 D51 -2.08569 -0.00007 0.00000 -0.01143 -0.01144 -2.09713 D52 -2.03812 0.00003 0.00000 -0.01029 -0.01029 -2.04841 D53 2.25433 -0.00007 0.00000 -0.01188 -0.01187 2.24246 D54 -0.04551 -0.00007 0.00000 -0.01169 -0.01169 -0.05720 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.053390 0.001800 NO RMS Displacement 0.010278 0.001200 NO Predicted change in Energy=-2.116038D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.591076 2.733151 -0.697875 2 6 0 -0.998788 1.679517 -1.409010 3 6 0 -0.409417 0.628619 -0.709642 4 6 0 -0.409418 0.628619 0.709642 5 6 0 -0.998788 1.679517 1.409010 6 6 0 -1.591076 2.733151 0.697875 7 1 0 -2.052655 3.556064 -1.242485 8 1 0 -1.002381 1.683679 -2.497416 9 1 0 -1.002382 1.683679 2.497416 10 1 0 -2.052655 3.556064 1.242485 11 6 0 0.253211 -0.543582 1.349046 12 1 0 -0.458984 -1.120777 1.974775 13 1 0 1.045325 -0.230275 2.060438 14 6 0 0.253211 -0.543582 -1.349046 15 1 0 1.045325 -0.230275 -2.060438 16 1 0 -0.458984 -1.120777 -1.974775 17 16 0 0.897386 -1.509095 0.000000 18 8 0 2.341548 -1.430747 0.000000 19 8 0 0.268715 -2.811936 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402378 0.000000 3 C 2.413610 1.393148 0.000000 4 C 2.794007 2.437300 1.419284 0.000000 5 C 2.428974 2.818021 2.437300 1.393148 0.000000 6 C 1.395750 2.428974 2.794007 2.413610 1.402378 7 H 1.089423 2.158656 3.399131 3.883422 3.415039 8 H 2.164787 1.088420 2.158911 3.427825 3.906431 9 H 3.414358 3.906431 3.427825 2.158911 1.088420 10 H 2.157600 3.415039 3.883422 3.399131 2.158656 11 C 4.281152 3.757200 2.459945 1.490627 2.552110 12 H 4.824671 4.425273 3.204518 2.159492 2.907426 13 H 4.831231 4.456767 3.244583 2.163012 2.872292 14 C 3.816071 2.552110 1.490627 2.459945 3.757200 15 H 4.193933 2.872292 2.163012 3.244583 4.456767 16 H 4.214839 2.907426 2.159492 3.204518 4.425273 17 S 4.967507 3.968379 2.604064 2.604064 3.968379 18 O 5.769801 4.776704 3.508902 3.508902 4.776704 19 O 5.890148 4.874939 3.577831 3.577831 4.874939 6 7 8 9 10 6 C 0.000000 7 H 2.157600 0.000000 8 H 3.414358 2.486715 0.000000 9 H 2.164787 4.312280 4.994833 0.000000 10 H 1.089423 2.484970 4.312280 2.486715 0.000000 11 C 3.816071 5.370303 4.618710 2.802848 4.704835 12 H 4.214839 5.896049 5.306671 2.904034 4.994886 13 H 4.193933 5.902808 5.350734 2.836771 4.960130 14 C 4.281152 4.704835 2.802848 4.618710 5.370303 15 H 4.831231 4.960130 2.836771 5.350734 5.902808 16 H 4.824671 4.994886 2.904034 5.306671 5.896049 17 S 4.967507 5.991857 4.476607 4.476607 5.991857 18 O 5.769801 6.761737 5.207553 5.207553 6.761737 19 O 5.890148 6.890861 5.297484 5.297484 6.890861 11 12 13 14 15 11 C 0.000000 12 H 1.109916 0.000000 13 H 1.109812 1.750222 0.000000 14 C 2.698093 3.447922 3.514284 0.000000 15 H 3.514284 4.397600 4.120876 1.109812 0.000000 16 H 3.447922 3.949550 4.397600 1.109916 1.750222 17 S 1.779636 2.426987 2.429542 1.779636 2.429542 18 O 2.639723 3.440756 2.714173 2.639723 2.714173 19 O 2.639242 2.699871 3.393156 2.639242 3.393156 16 17 18 19 16 H 0.000000 17 S 2.426987 0.000000 18 O 3.440756 1.446286 0.000000 19 O 2.699871 1.446590 2.490848 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017886 3.111367 0.697875 2 6 0 0.005300 1.902892 1.409010 3 6 0 0.029615 0.698254 0.709642 4 6 0 0.029615 0.698254 -0.709642 5 6 0 0.005300 1.902892 -1.409010 6 6 0 -0.017886 3.111367 -0.697875 7 1 0 -0.036866 4.054703 1.242485 8 1 0 0.006289 1.908301 2.497416 9 1 0 0.006289 1.908301 -2.497416 10 1 0 -0.036866 4.054703 -1.242485 11 6 0 0.052228 -0.648082 -1.349046 12 1 0 0.958685 -0.784875 -1.974775 13 1 0 -0.789431 -0.779290 -2.060438 14 6 0 0.052228 -0.648082 1.349046 15 1 0 -0.789431 -0.779290 2.060438 16 1 0 0.958685 -0.784875 1.974775 17 16 0 -0.013968 -1.806872 0.000000 18 8 0 -1.298748 -2.471013 0.000000 19 8 0 1.188129 -2.611599 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5272467 0.6761576 0.6003129 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 340.9719952646 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic irced product opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.750501 0.000000 0.000000 -0.660869 Ang= -82.73 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=1.47D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101578708918 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000031634 0.000028123 -0.000008313 2 6 -0.000246779 -0.000139694 -0.000007563 3 6 0.000125263 0.000044033 0.000006763 4 6 0.000125263 0.000044033 -0.000006763 5 6 -0.000246779 -0.000139694 0.000007563 6 6 0.000031634 0.000028123 0.000008313 7 1 -0.000009251 -0.000005814 0.000000245 8 1 0.000083517 0.000045712 -0.000003175 9 1 0.000083517 0.000045712 0.000003175 10 1 -0.000009251 -0.000005814 -0.000000245 11 6 0.000060329 0.000042558 -0.000030325 12 1 0.000011443 -0.000060470 0.000173141 13 1 -0.000018049 0.000056845 -0.000172223 14 6 0.000060329 0.000042558 0.000030325 15 1 -0.000018049 0.000056845 0.000172223 16 1 0.000011443 -0.000060470 -0.000173141 17 16 0.000175433 0.000098258 0.000000000 18 8 -0.000074631 -0.000175393 0.000000000 19 8 -0.000177019 0.000054551 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246779 RMS 0.000091401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121714 RMS 0.000045937 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.33D-05 DEPred=-2.12D-05 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 6.69D-02 DXNew= 5.0454D-01 2.0080D-01 Trust test= 1.57D+00 RLast= 6.69D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00211 0.01195 0.01442 0.01624 0.02077 Eigenvalues --- 0.02100 0.02104 0.02120 0.02135 0.02483 Eigenvalues --- 0.03177 0.05609 0.05814 0.05989 0.06457 Eigenvalues --- 0.08098 0.08571 0.08610 0.09187 0.09349 Eigenvalues --- 0.10591 0.13487 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23237 0.24046 Eigenvalues --- 0.24651 0.27375 0.27457 0.32135 0.32602 Eigenvalues --- 0.32608 0.32617 0.32990 0.33104 0.34877 Eigenvalues --- 0.34878 0.34996 0.34996 0.38722 0.41783 Eigenvalues --- 0.44107 0.45685 0.46113 0.46664 0.97506 Eigenvalues --- 0.97598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.43690017D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.39854 -1.39854 Iteration 1 RMS(Cart)= 0.02386732 RMS(Int)= 0.00030286 Iteration 2 RMS(Cart)= 0.00037484 RMS(Int)= 0.00005826 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005826 ClnCor: largest displacement from symmetrization is 1.14D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65011 0.00001 -0.00008 0.00007 0.00000 2.65011 R2 2.63759 0.00001 -0.00003 0.00006 0.00005 2.63763 R3 2.05871 0.00000 -0.00005 0.00001 -0.00003 2.05868 R4 2.63267 0.00001 -0.00004 0.00007 0.00002 2.63269 R5 2.05682 0.00000 -0.00001 0.00002 0.00002 2.05683 R6 2.68206 -0.00001 -0.00002 -0.00006 -0.00006 2.68200 R7 2.81688 -0.00002 -0.00001 -0.00015 -0.00015 2.81673 R8 2.63267 0.00001 -0.00004 0.00007 0.00002 2.63269 R9 2.81688 -0.00002 -0.00001 -0.00015 -0.00015 2.81673 R10 2.65011 0.00001 -0.00008 0.00007 0.00000 2.65011 R11 2.05682 0.00000 -0.00001 0.00002 0.00002 2.05683 R12 2.05871 0.00000 -0.00005 0.00001 -0.00003 2.05868 R13 2.09744 0.00012 -0.00017 0.00096 0.00079 2.09823 R14 2.09724 -0.00011 -0.00007 -0.00076 -0.00083 2.09641 R15 3.36302 -0.00002 -0.00005 -0.00013 -0.00021 3.36281 R16 2.09724 -0.00011 -0.00007 -0.00076 -0.00083 2.09641 R17 2.09744 0.00012 -0.00017 0.00096 0.00079 2.09823 R18 3.36302 -0.00002 -0.00005 -0.00013 -0.00021 3.36281 R19 2.73308 -0.00008 -0.00010 -0.00017 -0.00027 2.73282 R20 2.73366 0.00003 -0.00012 0.00011 -0.00001 2.73365 A1 2.10260 0.00000 -0.00001 -0.00003 -0.00003 2.10257 A2 2.08629 0.00000 -0.00002 0.00002 0.00000 2.08629 A3 2.09429 0.00000 0.00003 0.00001 0.00003 2.09432 A4 2.08387 0.00000 0.00004 0.00004 0.00005 2.08392 A5 2.09765 0.00000 -0.00002 0.00001 -0.00001 2.09764 A6 2.10166 0.00000 -0.00002 -0.00003 -0.00004 2.10163 A7 2.09671 0.00000 -0.00003 0.00000 -0.00001 2.09670 A8 2.17234 0.00000 -0.00009 -0.00019 -0.00018 2.17216 A9 2.01413 0.00000 0.00015 0.00019 0.00019 2.01432 A10 2.09671 0.00000 -0.00003 0.00000 -0.00001 2.09670 A11 2.01413 0.00000 0.00015 0.00019 0.00019 2.01432 A12 2.17234 0.00000 -0.00009 -0.00019 -0.00018 2.17216 A13 2.08387 0.00000 0.00004 0.00004 0.00005 2.08392 A14 2.10166 0.00000 -0.00002 -0.00003 -0.00004 2.10163 A15 2.09765 0.00000 -0.00002 0.00001 -0.00001 2.09764 A16 2.10260 0.00000 -0.00001 -0.00003 -0.00003 2.10257 A17 2.09429 0.00000 0.00003 0.00001 0.00003 2.09432 A18 2.08629 0.00000 -0.00002 0.00002 0.00000 2.08629 A19 1.94500 -0.00002 -0.00291 0.00074 -0.00209 1.94291 A20 1.95006 0.00001 0.00263 -0.00099 0.00171 1.95177 A21 1.83629 0.00001 0.00067 0.00042 0.00085 1.83713 A22 1.81668 0.00000 -0.00011 0.00003 -0.00011 1.81657 A23 1.95787 0.00000 -0.00260 0.00050 -0.00204 1.95584 A24 1.96137 -0.00001 0.00228 -0.00072 0.00162 1.96299 A25 1.95006 0.00001 0.00263 -0.00099 0.00171 1.95177 A26 1.94500 -0.00002 -0.00291 0.00074 -0.00209 1.94291 A27 1.83629 0.00001 0.00067 0.00042 0.00085 1.83713 A28 1.81668 0.00000 -0.00011 0.00003 -0.00011 1.81657 A29 1.96137 -0.00001 0.00228 -0.00072 0.00162 1.96299 A30 1.95787 0.00000 -0.00260 0.00050 -0.00204 1.95584 A31 1.72062 0.00000 0.00037 0.00045 0.00051 1.72113 A32 1.90927 0.00003 0.00143 0.00037 0.00188 1.91115 A33 1.90849 -0.00003 -0.00149 -0.00059 -0.00201 1.90649 A34 1.90927 0.00003 0.00143 0.00037 0.00188 1.91115 A35 1.90849 -0.00003 -0.00149 -0.00059 -0.00201 1.90649 A36 2.07458 0.00000 -0.00015 0.00006 -0.00014 2.07444 D1 0.00099 -0.00002 0.00414 -0.00360 0.00054 0.00154 D2 3.14043 0.00004 -0.00203 0.00500 0.00297 -3.13978 D3 -3.14153 -0.00002 0.00417 -0.00359 0.00058 -3.14095 D4 -0.00209 0.00004 -0.00200 0.00501 0.00301 0.00092 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14066 0.00000 0.00003 0.00001 0.00004 3.14069 D7 -3.14066 0.00000 -0.00003 -0.00001 -0.00004 -3.14069 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00099 0.00002 -0.00413 0.00358 -0.00054 -0.00153 D10 -3.13887 -0.00001 -0.01184 0.00442 -0.00742 3.13690 D11 -3.14042 -0.00004 0.00206 -0.00504 -0.00298 3.13979 D12 0.00488 -0.00006 -0.00565 -0.00420 -0.00985 -0.00497 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13821 -0.00002 -0.00704 0.00076 -0.00627 3.13871 D15 3.13821 0.00002 0.00704 -0.00076 0.00627 -3.13871 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.95510 0.00007 0.01638 0.01295 0.02935 0.98445 D18 -1.06911 0.00007 0.01670 0.01306 0.02974 -1.03937 D19 3.08815 0.00007 0.02108 0.01177 0.03286 3.12100 D20 -2.18294 0.00004 0.00900 0.01375 0.02277 -2.16018 D21 2.07603 0.00004 0.00932 0.01386 0.02316 2.09919 D22 -0.04989 0.00004 0.01370 0.01257 0.02627 -0.02362 D23 0.00099 -0.00002 0.00413 -0.00358 0.00054 0.00153 D24 3.14042 0.00004 -0.00206 0.00504 0.00298 -3.13979 D25 3.13887 0.00001 0.01184 -0.00442 0.00742 -3.13690 D26 -0.00488 0.00006 0.00565 0.00420 0.00985 0.00497 D27 -2.07603 -0.00004 -0.00932 -0.01386 -0.02316 -2.09919 D28 2.18294 -0.00004 -0.00900 -0.01375 -0.02277 2.16018 D29 0.04989 -0.00004 -0.01370 -0.01257 -0.02627 0.02362 D30 1.06911 -0.00007 -0.01670 -0.01306 -0.02974 1.03937 D31 -0.95510 -0.00007 -0.01638 -0.01295 -0.02935 -0.98445 D32 -3.08815 -0.00007 -0.02108 -0.01177 -0.03286 -3.12100 D33 -0.00099 0.00002 -0.00414 0.00360 -0.00054 -0.00154 D34 3.14153 0.00002 -0.00417 0.00359 -0.00058 3.14095 D35 -3.14043 -0.00004 0.00203 -0.00500 -0.00297 3.13978 D36 0.00209 -0.00004 0.00200 -0.00501 -0.00301 -0.00092 D37 -0.06913 0.00006 0.01899 0.01742 0.03641 -0.03272 D38 1.92319 0.00009 0.02120 0.01815 0.03933 1.96252 D39 -2.06034 0.00010 0.02095 0.01806 0.03905 -2.02129 D40 2.04841 0.00005 0.01439 0.01888 0.03325 2.08166 D41 -2.24246 0.00008 0.01660 0.01962 0.03617 -2.20628 D42 0.05720 0.00009 0.01635 0.01953 0.03589 0.09309 D43 -2.19485 0.00005 0.01403 0.01877 0.03282 -2.16202 D44 -0.20253 0.00008 0.01625 0.01951 0.03575 -0.16678 D45 2.09713 0.00009 0.01600 0.01942 0.03546 2.13259 D46 0.06913 -0.00006 -0.01899 -0.01742 -0.03641 0.03272 D47 -1.92319 -0.00009 -0.02120 -0.01815 -0.03933 -1.96252 D48 2.06034 -0.00010 -0.02095 -0.01806 -0.03905 2.02129 D49 2.19485 -0.00005 -0.01403 -0.01877 -0.03282 2.16202 D50 0.20253 -0.00008 -0.01625 -0.01951 -0.03575 0.16678 D51 -2.09713 -0.00009 -0.01600 -0.01942 -0.03546 -2.13259 D52 -2.04841 -0.00005 -0.01439 -0.01888 -0.03325 -2.08166 D53 2.24246 -0.00008 -0.01660 -0.01962 -0.03617 2.20628 D54 -0.05720 -0.00009 -0.01635 -0.01953 -0.03589 -0.09309 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.121873 0.001800 NO RMS Displacement 0.023864 0.001200 NO Predicted change in Energy=-3.536853D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.604318 2.725915 -0.697887 2 6 0 -0.999536 1.679374 -1.408981 3 6 0 -0.398280 0.635209 -0.709625 4 6 0 -0.398280 0.635209 0.709625 5 6 0 -0.999536 1.679374 1.408981 6 6 0 -1.604318 2.725915 0.697887 7 1 0 -2.075660 3.543239 -1.242520 8 1 0 -1.000743 1.684868 -2.497395 9 1 0 -1.000743 1.684868 2.497395 10 1 0 -2.075660 3.543239 1.242520 11 6 0 0.270180 -0.533454 1.349256 12 1 0 -0.435276 -1.099247 1.993503 13 1 0 1.076316 -0.218586 2.043307 14 6 0 0.270180 -0.533454 -1.349256 15 1 0 1.076316 -0.218586 -2.043307 16 1 0 -0.435276 -1.099247 -1.993503 17 16 0 0.881098 -1.519857 0.000000 18 8 0 2.327034 -1.495239 0.000000 19 8 0 0.204617 -2.798523 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402379 0.000000 3 C 2.413653 1.393158 0.000000 4 C 2.794043 2.437270 1.419251 0.000000 5 C 2.428972 2.817962 2.437270 1.393158 0.000000 6 C 1.395774 2.428972 2.794043 2.413653 1.402379 7 H 1.089406 2.158644 3.399149 3.883441 3.415039 8 H 2.164789 1.088429 2.158905 3.427788 3.906381 9 H 3.414369 3.906381 3.427788 2.158905 1.088429 10 H 2.157628 3.415039 3.883441 3.399149 2.158644 11 C 4.281125 3.757214 2.460001 1.490550 2.551931 12 H 4.821007 4.428998 3.211948 2.158251 2.894959 13 H 4.834257 4.453056 3.237597 2.163818 2.883363 14 C 3.815955 2.551931 1.490550 2.460001 3.757214 15 H 4.203100 2.883363 2.163818 3.237597 4.453056 16 H 4.204420 2.894959 2.158251 3.211948 4.428998 17 S 4.968996 3.969520 2.604743 2.604743 3.969520 18 O 5.810398 4.809310 3.531248 3.531248 4.809310 19 O 5.854802 4.846315 3.557747 3.557747 4.846315 6 7 8 9 10 6 C 0.000000 7 H 2.157628 0.000000 8 H 3.414369 2.486704 0.000000 9 H 2.164789 4.312302 4.994791 0.000000 10 H 1.089406 2.485040 4.312302 2.486704 0.000000 11 C 3.815955 5.370260 4.618758 2.802575 4.704655 12 H 4.204420 5.891976 5.314059 2.885300 4.980713 13 H 4.203100 5.906178 5.343716 2.853684 4.972679 14 C 4.281125 4.704655 2.802575 4.618758 5.370260 15 H 4.834257 4.972679 2.853684 5.343716 5.906178 16 H 4.821007 4.980713 2.885300 5.314059 5.891976 17 S 4.968996 5.993431 4.477563 4.477563 5.993431 18 O 5.810398 6.805426 5.236809 5.236809 6.805426 19 O 5.854802 6.852843 5.271686 5.271686 6.852843 11 12 13 14 15 11 C 0.000000 12 H 1.110335 0.000000 13 H 1.109371 1.750130 0.000000 14 C 2.698512 3.462922 3.501212 0.000000 15 H 3.501212 4.399581 4.086615 1.109371 0.000000 16 H 3.462922 3.987007 4.399581 1.110335 1.750130 17 S 1.779523 2.425657 2.430333 1.779523 2.430333 18 O 2.641244 3.429463 2.714635 2.641244 2.714635 19 O 2.637295 2.696490 3.404561 2.637295 3.404561 16 17 18 19 16 H 0.000000 17 S 2.425657 0.000000 18 O 3.429463 1.446145 0.000000 19 O 2.696490 1.446587 2.490622 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006202 3.112261 0.697887 2 6 0 0.000500 1.903557 1.408981 3 6 0 0.009045 0.698685 0.709625 4 6 0 0.009045 0.698685 -0.709625 5 6 0 0.000500 1.903557 -1.408981 6 6 0 -0.006202 3.112261 -0.697887 7 1 0 -0.012281 4.055735 1.242520 8 1 0 -0.001234 1.908909 2.497395 9 1 0 -0.001234 1.908909 -2.497395 10 1 0 -0.012281 4.055735 -1.242520 11 6 0 0.022480 -0.647580 -1.349256 12 1 0 0.917120 -0.779525 -1.993503 13 1 0 -0.832298 -0.783051 -2.043307 14 6 0 0.022480 -0.647580 1.349256 15 1 0 -0.832298 -0.783051 2.043307 16 1 0 0.917120 -0.779525 1.993503 17 16 0 -0.006491 -1.807482 0.000000 18 8 0 -1.266822 -2.516638 0.000000 19 8 0 1.223243 -2.569299 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277505 0.6758372 0.6000041 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 340.9569579080 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic irced product opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002250 Ang= -0.26 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=2.72D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101622747878 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000075103 0.000031010 0.000007338 2 6 0.000017933 0.000034231 -0.000012233 3 6 0.000040169 -0.000001838 0.000042186 4 6 0.000040169 -0.000001838 -0.000042186 5 6 0.000017933 0.000034231 0.000012233 6 6 0.000075103 0.000031010 -0.000007338 7 1 -0.000018298 -0.000003649 -0.000000657 8 1 -0.000035160 -0.000020089 0.000000281 9 1 -0.000035160 -0.000020089 -0.000000281 10 1 -0.000018298 -0.000003649 0.000000657 11 6 -0.000257653 -0.000151763 -0.000005839 12 1 0.000115228 -0.000046039 0.000215073 13 1 0.000092531 0.000158842 -0.000168248 14 6 -0.000257653 -0.000151763 0.000005839 15 1 0.000092531 0.000158842 0.000168248 16 1 0.000115228 -0.000046039 -0.000215073 17 16 -0.000027450 0.000056930 0.000000000 18 8 -0.000001894 0.000073539 0.000000000 19 8 -0.000030360 -0.000131875 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257653 RMS 0.000091909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165347 RMS 0.000064744 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.40D-05 DEPred=-3.54D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 5.0454D-01 5.4540D-01 Trust test= 1.25D+00 RLast= 1.82D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00135 0.01194 0.01490 0.01624 0.02080 Eigenvalues --- 0.02100 0.02104 0.02135 0.02164 0.02481 Eigenvalues --- 0.03175 0.05812 0.05988 0.06304 0.07008 Eigenvalues --- 0.08105 0.08577 0.08617 0.09194 0.09345 Eigenvalues --- 0.10831 0.13495 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22542 0.23263 0.24058 Eigenvalues --- 0.24653 0.27384 0.27462 0.32143 0.32602 Eigenvalues --- 0.32617 0.32625 0.32993 0.33104 0.34877 Eigenvalues --- 0.34879 0.34996 0.34996 0.38724 0.41783 Eigenvalues --- 0.44109 0.45686 0.46113 0.46665 0.97562 Eigenvalues --- 0.97594 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.07109311D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47585 -0.79909 0.32325 Iteration 1 RMS(Cart)= 0.01270473 RMS(Int)= 0.00008459 Iteration 2 RMS(Cart)= 0.00010229 RMS(Int)= 0.00002567 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002567 ClnCor: largest displacement from symmetrization is 8.75D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65011 0.00000 0.00002 -0.00007 -0.00005 2.65006 R2 2.63763 -0.00001 0.00003 -0.00006 -0.00002 2.63761 R3 2.05868 0.00001 0.00000 0.00000 0.00000 2.05867 R4 2.63269 0.00002 0.00002 0.00003 0.00004 2.63273 R5 2.05683 0.00000 0.00001 -0.00001 0.00000 2.05683 R6 2.68200 -0.00001 -0.00003 0.00000 -0.00003 2.68197 R7 2.81673 0.00001 -0.00007 0.00006 0.00000 2.81673 R8 2.63269 0.00002 0.00002 0.00003 0.00004 2.63273 R9 2.81673 0.00001 -0.00007 0.00006 0.00000 2.81673 R10 2.65011 0.00000 0.00002 -0.00007 -0.00005 2.65006 R11 2.05683 0.00000 0.00001 -0.00001 0.00000 2.05683 R12 2.05868 0.00001 0.00000 0.00000 0.00000 2.05867 R13 2.09823 0.00008 0.00042 -0.00003 0.00039 2.09861 R14 2.09641 0.00001 -0.00038 0.00023 -0.00015 2.09626 R15 3.36281 0.00000 -0.00009 0.00004 -0.00006 3.36275 R16 2.09641 0.00001 -0.00038 0.00023 -0.00015 2.09626 R17 2.09823 0.00008 0.00042 -0.00003 0.00039 2.09861 R18 3.36281 0.00000 -0.00009 0.00004 -0.00006 3.36275 R19 2.73282 0.00000 -0.00010 0.00001 -0.00009 2.73272 R20 2.73365 0.00013 0.00003 0.00011 0.00013 2.73379 A1 2.10257 0.00000 -0.00001 0.00001 0.00000 2.10257 A2 2.08629 0.00000 0.00000 0.00001 0.00001 2.08630 A3 2.09432 0.00000 0.00001 -0.00001 -0.00001 2.09431 A4 2.08392 0.00000 0.00001 0.00001 0.00001 2.08393 A5 2.09764 0.00000 0.00000 -0.00001 -0.00001 2.09764 A6 2.10163 0.00000 -0.00001 0.00000 -0.00001 2.10162 A7 2.09670 0.00000 0.00000 -0.00003 -0.00002 2.09668 A8 2.17216 -0.00001 -0.00006 -0.00008 -0.00009 2.17208 A9 2.01432 0.00002 0.00006 0.00011 0.00010 2.01442 A10 2.09670 0.00000 0.00000 -0.00003 -0.00002 2.09668 A11 2.01432 0.00002 0.00006 0.00011 0.00010 2.01442 A12 2.17216 -0.00001 -0.00006 -0.00008 -0.00009 2.17208 A13 2.08392 0.00000 0.00001 0.00001 0.00001 2.08393 A14 2.10163 0.00000 -0.00001 0.00000 -0.00001 2.10162 A15 2.09764 0.00000 0.00000 -0.00001 -0.00001 2.09764 A16 2.10257 0.00000 -0.00001 0.00001 0.00000 2.10257 A17 2.09432 0.00000 0.00001 -0.00001 -0.00001 2.09431 A18 2.08629 0.00000 0.00000 0.00001 0.00001 2.08630 A19 1.94291 0.00014 -0.00032 0.00183 0.00154 1.94444 A20 1.95177 -0.00012 0.00020 -0.00181 -0.00157 1.95020 A21 1.83713 -0.00003 0.00025 -0.00006 0.00008 1.83721 A22 1.81657 0.00000 -0.00003 0.00007 0.00002 1.81660 A23 1.95584 0.00007 -0.00037 0.00118 0.00084 1.95668 A24 1.96299 -0.00005 0.00024 -0.00118 -0.00090 1.96209 A25 1.95177 -0.00012 0.00020 -0.00181 -0.00157 1.95020 A26 1.94291 0.00014 -0.00032 0.00183 0.00154 1.94444 A27 1.83713 -0.00003 0.00025 -0.00006 0.00008 1.83721 A28 1.81657 0.00000 -0.00003 0.00007 0.00002 1.81660 A29 1.96299 -0.00005 0.00024 -0.00118 -0.00090 1.96209 A30 1.95584 0.00007 -0.00037 0.00118 0.00084 1.95668 A31 1.72113 0.00003 0.00016 0.00025 0.00027 1.72140 A32 1.91115 -0.00009 0.00056 -0.00105 -0.00045 1.91069 A33 1.90649 0.00006 -0.00061 0.00090 0.00032 1.90681 A34 1.91115 -0.00009 0.00056 -0.00105 -0.00045 1.91069 A35 1.90649 0.00006 -0.00061 0.00090 0.00032 1.90681 A36 2.07444 0.00002 -0.00003 0.00009 0.00004 2.07447 D1 0.00154 -0.00001 -0.00070 0.00207 0.00137 0.00291 D2 -3.13978 0.00000 0.00188 -0.00234 -0.00046 -3.14024 D3 -3.14095 0.00000 -0.00069 0.00303 0.00234 -3.13861 D4 0.00092 0.00001 0.00189 -0.00138 0.00051 0.00143 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14069 0.00002 0.00001 0.00097 0.00098 -3.14152 D7 -3.14069 -0.00002 -0.00001 -0.00097 -0.00098 3.14152 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00153 0.00001 0.00070 -0.00206 -0.00137 -0.00290 D10 3.13690 0.00009 -0.00079 0.00014 -0.00066 3.13624 D11 3.13979 0.00000 -0.00189 0.00236 0.00047 3.14025 D12 -0.00497 0.00008 -0.00338 0.00456 0.00118 -0.00379 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.13871 0.00007 -0.00136 0.00201 0.00065 3.13935 D15 -3.13871 -0.00007 0.00136 -0.00201 -0.00065 -3.13935 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.98445 0.00006 0.01018 0.00582 0.01601 1.00046 D18 -1.03937 0.00005 0.01029 0.00571 0.01599 -1.02338 D19 3.12100 -0.00009 0.01076 0.00330 0.01406 3.13506 D20 -2.16018 0.00013 0.00875 0.00793 0.01669 -2.14348 D21 2.09919 0.00012 0.00887 0.00782 0.01667 2.11587 D22 -0.02362 -0.00002 0.00934 0.00540 0.01474 -0.00888 D23 0.00153 -0.00001 -0.00070 0.00206 0.00137 0.00290 D24 -3.13979 0.00000 0.00189 -0.00236 -0.00047 -3.14025 D25 -3.13690 -0.00009 0.00079 -0.00014 0.00066 -3.13624 D26 0.00497 -0.00008 0.00338 -0.00456 -0.00118 0.00379 D27 -2.09919 -0.00012 -0.00887 -0.00782 -0.01667 -2.11587 D28 2.16018 -0.00013 -0.00875 -0.00793 -0.01669 2.14348 D29 0.02362 0.00002 -0.00934 -0.00540 -0.01474 0.00888 D30 1.03937 -0.00005 -0.01029 -0.00571 -0.01599 1.02338 D31 -0.98445 -0.00006 -0.01018 -0.00582 -0.01601 -1.00046 D32 -3.12100 0.00009 -0.01076 -0.00330 -0.01406 -3.13506 D33 -0.00154 0.00001 0.00070 -0.00207 -0.00137 -0.00291 D34 3.14095 0.00000 0.00069 -0.00303 -0.00234 3.13861 D35 3.13978 0.00000 -0.00188 0.00234 0.00046 3.14024 D36 -0.00092 -0.00001 -0.00189 0.00138 -0.00051 -0.00143 D37 -0.03272 -0.00003 0.01294 0.00748 0.02042 -0.01230 D38 1.96252 -0.00014 0.01382 0.00609 0.01989 1.98241 D39 -2.02129 -0.00013 0.01374 0.00609 0.01984 -2.00145 D40 2.08166 0.00016 0.01250 0.01033 0.02282 2.10448 D41 -2.20628 0.00004 0.01337 0.00894 0.02229 -2.18399 D42 0.09309 0.00005 0.01330 0.00894 0.02223 0.11532 D43 -2.16202 0.00017 0.01238 0.01043 0.02281 -2.13921 D44 -0.16678 0.00005 0.01326 0.00903 0.02228 -0.14450 D45 2.13259 0.00006 0.01318 0.00903 0.02223 2.15482 D46 0.03272 0.00003 -0.01294 -0.00748 -0.02042 0.01230 D47 -1.96252 0.00014 -0.01382 -0.00609 -0.01989 -1.98241 D48 2.02129 0.00013 -0.01374 -0.00609 -0.01984 2.00145 D49 2.16202 -0.00017 -0.01238 -0.01043 -0.02281 2.13921 D50 0.16678 -0.00005 -0.01326 -0.00903 -0.02228 0.14450 D51 -2.13259 -0.00006 -0.01318 -0.00903 -0.02223 -2.15482 D52 -2.08166 -0.00016 -0.01250 -0.01033 -0.02282 -2.10448 D53 2.20628 -0.00004 -0.01337 -0.00894 -0.02229 2.18399 D54 -0.09309 -0.00005 -0.01330 -0.00894 -0.02223 -0.11532 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.060795 0.001800 NO RMS Displacement 0.012704 0.001200 NO Predicted change in Energy=-9.645679D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.609714 2.722800 -0.697882 2 6 0 -1.000033 1.679131 -1.408966 3 6 0 -0.395302 0.636940 -0.709619 4 6 0 -0.395302 0.636940 0.709619 5 6 0 -1.000033 1.679131 1.408966 6 6 0 -1.609714 2.722800 0.697882 7 1 0 -2.085686 3.537438 -1.242505 8 1 0 -1.001645 1.684411 -2.497379 9 1 0 -1.001645 1.684410 2.497380 10 1 0 -2.085687 3.537438 1.242505 11 6 0 0.277753 -0.529006 1.349390 12 1 0 -0.419913 -1.088815 2.007550 13 1 0 1.093461 -0.209865 2.030052 14 6 0 0.277753 -0.529006 -1.349390 15 1 0 1.093461 -0.209865 -2.030052 16 1 0 -0.419912 -1.088815 -2.007550 17 16 0 0.870868 -1.525979 0.000000 18 8 0 2.316963 -1.526199 0.000000 19 8 0 0.172446 -2.792874 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402354 0.000000 3 C 2.413658 1.393179 0.000000 4 C 2.794041 2.437265 1.419237 0.000000 5 C 2.428943 2.817931 2.437265 1.393179 0.000000 6 C 1.395764 2.428943 2.794041 2.413658 1.402354 7 H 1.089403 2.158624 3.399155 3.883436 3.415003 8 H 2.164762 1.088428 2.158920 3.427781 3.906349 9 H 3.414337 3.906349 3.427781 2.158920 1.088428 10 H 2.157611 3.415003 3.883436 3.399155 2.158624 11 C 4.281133 3.757278 2.460072 1.490551 2.551893 12 H 4.823215 4.435160 3.218981 2.159505 2.890738 13 H 4.832111 4.447231 3.230989 2.162646 2.887347 14 C 3.815920 2.551893 1.490551 2.460072 3.757278 15 H 4.205039 2.887347 2.162646 3.230989 4.447231 16 H 4.202293 2.890738 2.159505 3.218981 4.435160 17 S 4.969150 3.969658 2.604797 2.604797 3.969658 18 O 5.827506 4.823048 3.541061 3.541061 4.823048 19 O 5.838305 4.833086 3.548172 3.548172 4.833086 6 7 8 9 10 6 C 0.000000 7 H 2.157611 0.000000 8 H 3.414337 2.486678 0.000000 9 H 2.164762 4.312261 4.994759 0.000000 10 H 1.089403 2.485010 4.312261 2.486678 0.000000 11 C 3.815920 5.370265 4.618843 2.802491 4.704598 12 H 4.202293 5.894054 5.321990 2.875609 4.976175 13 H 4.205039 5.904141 5.336233 2.862891 4.976895 14 C 4.281133 4.704598 2.802491 4.618843 5.370265 15 H 4.832111 4.976895 2.862891 5.336233 5.904141 16 H 4.823215 4.976175 2.875609 5.321990 5.894054 17 S 4.969150 5.993599 4.477701 4.477701 5.993599 18 O 5.827506 6.824043 5.249579 5.249579 6.824043 19 O 5.838305 6.834899 5.259418 5.259418 6.834899 11 12 13 14 15 11 C 0.000000 12 H 1.110539 0.000000 13 H 1.109293 1.750245 0.000000 14 C 2.698780 3.474071 3.491111 0.000000 15 H 3.491111 4.400577 4.060103 1.109293 0.000000 16 H 3.474071 4.015099 4.400577 1.110539 1.750245 17 S 1.779493 2.426413 2.429571 1.779493 2.429571 18 O 2.640762 3.422287 2.711236 2.640762 2.711236 19 O 2.637621 2.699067 3.411937 2.637621 3.411937 16 17 18 19 16 H 0.000000 17 S 2.426413 0.000000 18 O 3.422287 1.446095 0.000000 19 O 2.699067 1.446657 2.490666 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002666 3.112353 0.697882 2 6 0 -0.002666 1.903652 1.408966 3 6 0 0.000862 0.698726 0.709619 4 6 0 0.000862 0.698726 -0.709619 5 6 0 -0.002666 1.903652 -1.408966 6 6 0 -0.002666 3.112353 -0.697882 7 1 0 -0.002593 4.055849 1.242505 8 1 0 -0.003937 1.909024 2.497380 9 1 0 -0.003937 1.909024 -2.497380 10 1 0 -0.002593 4.055849 -1.242505 11 6 0 0.007818 -0.647524 -1.349390 12 1 0 0.892601 -0.778988 -2.007550 13 1 0 -0.857494 -0.783408 -2.030052 14 6 0 0.007818 -0.647524 1.349390 15 1 0 -0.857494 -0.783408 2.030052 16 1 0 0.892601 -0.778988 2.007550 17 16 0 -0.001431 -1.807547 0.000000 18 8 0 -1.249971 -2.537162 0.000000 19 8 0 1.240666 -2.549174 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277328 0.6758074 0.5999653 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 340.9542474109 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic irced product opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001259 Ang= -0.14 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=1.20D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101637663651 A.U. after 13 cycles NFock= 12 Conv=0.16D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000059084 0.000034426 -0.000005279 2 6 -0.000101453 -0.000053992 -0.000015770 3 6 0.000088534 0.000022763 0.000040059 4 6 0.000088534 0.000022763 -0.000040059 5 6 -0.000101453 -0.000053992 0.000015770 6 6 0.000059084 0.000034426 0.000005279 7 1 0.000019614 0.000021453 -0.000002601 8 1 -0.000001025 -0.000002800 -0.000000805 9 1 -0.000001025 -0.000002800 0.000000805 10 1 0.000019614 0.000021453 0.000002601 11 6 -0.000352901 -0.000202197 0.000020507 12 1 0.000161780 0.000055823 0.000051651 13 1 0.000151124 0.000128237 -0.000040112 14 6 -0.000352901 -0.000202197 -0.000020507 15 1 0.000151124 0.000128237 0.000040112 16 1 0.000161780 0.000055823 -0.000051651 17 16 -0.000239552 -0.000074714 0.000000000 18 8 0.000127091 0.000102355 0.000000000 19 8 0.000062951 -0.000035066 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352901 RMS 0.000105143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127075 RMS 0.000056168 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.49D-05 DEPred=-9.65D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 8.4853D-01 3.2124D-01 Trust test= 1.55D+00 RLast= 1.07D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00103 0.01194 0.01472 0.01624 0.02100 Eigenvalues --- 0.02103 0.02104 0.02135 0.02140 0.02603 Eigenvalues --- 0.03175 0.05813 0.05873 0.05988 0.06568 Eigenvalues --- 0.08107 0.08578 0.08617 0.09197 0.09344 Eigenvalues --- 0.10650 0.13497 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22542 0.23247 0.24061 Eigenvalues --- 0.24653 0.27387 0.27464 0.32145 0.32602 Eigenvalues --- 0.32616 0.32617 0.33079 0.33605 0.34877 Eigenvalues --- 0.34879 0.34996 0.34996 0.38727 0.41783 Eigenvalues --- 0.44111 0.45685 0.46113 0.46664 0.97519 Eigenvalues --- 0.97793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.38546672D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77569 -0.68670 -0.69089 0.60190 Iteration 1 RMS(Cart)= 0.00745931 RMS(Int)= 0.00003533 Iteration 2 RMS(Cart)= 0.00003977 RMS(Int)= 0.00001139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001139 ClnCor: largest displacement from symmetrization is 2.84D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65006 0.00001 0.00000 -0.00001 -0.00001 2.65006 R2 2.63761 0.00001 0.00000 0.00003 0.00003 2.63764 R3 2.05867 0.00001 0.00001 0.00001 0.00003 2.05870 R4 2.63273 0.00002 0.00005 0.00000 0.00005 2.63277 R5 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R6 2.68197 -0.00001 -0.00002 -0.00003 -0.00005 2.68192 R7 2.81673 0.00000 -0.00001 0.00000 -0.00001 2.81673 R8 2.63273 0.00002 0.00005 0.00000 0.00005 2.63277 R9 2.81673 0.00000 -0.00001 0.00000 -0.00001 2.81673 R10 2.65006 0.00001 0.00000 -0.00001 -0.00001 2.65006 R11 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R12 2.05867 0.00001 0.00001 0.00001 0.00003 2.05870 R13 2.09861 -0.00010 0.00044 -0.00099 -0.00055 2.09806 R14 2.09626 0.00012 -0.00016 0.00083 0.00067 2.09693 R15 3.36275 0.00001 -0.00004 0.00004 0.00001 3.36276 R16 2.09626 0.00012 -0.00016 0.00083 0.00067 2.09693 R17 2.09861 -0.00010 0.00044 -0.00099 -0.00055 2.09806 R18 3.36275 0.00001 -0.00004 0.00004 0.00001 3.36276 R19 2.73272 0.00013 -0.00005 0.00024 0.00018 2.73291 R20 2.73379 0.00000 0.00015 -0.00016 0.00000 2.73378 A1 2.10257 0.00000 0.00000 -0.00001 0.00000 2.10257 A2 2.08630 0.00000 0.00001 0.00001 0.00002 2.08632 A3 2.09431 0.00000 -0.00002 0.00000 -0.00002 2.09430 A4 2.08393 0.00000 0.00000 0.00001 0.00001 2.08393 A5 2.09764 0.00000 0.00000 0.00001 0.00001 2.09765 A6 2.10162 0.00000 0.00000 -0.00002 -0.00002 2.10160 A7 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A8 2.17208 -0.00001 -0.00005 -0.00003 -0.00009 2.17199 A9 2.01442 0.00001 0.00003 0.00003 0.00009 2.01452 A10 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A11 2.01442 0.00001 0.00003 0.00003 0.00009 2.01452 A12 2.17208 -0.00001 -0.00005 -0.00003 -0.00009 2.17199 A13 2.08393 0.00000 0.00000 0.00001 0.00001 2.08393 A14 2.10162 0.00000 0.00000 -0.00002 -0.00002 2.10160 A15 2.09764 0.00000 0.00000 0.00001 0.00001 2.09765 A16 2.10257 0.00000 0.00000 -0.00001 0.00000 2.10257 A17 2.09431 0.00000 -0.00002 0.00000 -0.00002 2.09430 A18 2.08630 0.00000 0.00001 0.00001 0.00002 2.08632 A19 1.94444 0.00010 0.00226 0.00019 0.00244 1.94688 A20 1.95020 -0.00008 -0.00220 -0.00022 -0.00243 1.94777 A21 1.83721 -0.00002 -0.00015 -0.00003 -0.00013 1.83708 A22 1.81660 0.00000 0.00006 0.00003 0.00010 1.81670 A23 1.95668 0.00005 0.00159 0.00028 0.00186 1.95854 A24 1.96209 -0.00004 -0.00154 -0.00026 -0.00181 1.96028 A25 1.95020 -0.00008 -0.00220 -0.00022 -0.00243 1.94777 A26 1.94444 0.00010 0.00226 0.00019 0.00244 1.94688 A27 1.83721 -0.00002 -0.00015 -0.00003 -0.00013 1.83708 A28 1.81660 0.00000 0.00006 0.00003 0.00010 1.81670 A29 1.96209 -0.00004 -0.00154 -0.00026 -0.00181 1.96028 A30 1.95668 0.00005 0.00159 0.00028 0.00186 1.95854 A31 1.72140 0.00002 0.00009 0.00003 0.00019 1.72159 A32 1.91069 -0.00008 -0.00080 -0.00065 -0.00146 1.90923 A33 1.90681 0.00006 0.00071 0.00062 0.00131 1.90812 A34 1.91069 -0.00008 -0.00080 -0.00065 -0.00146 1.90923 A35 1.90681 0.00006 0.00071 0.00062 0.00131 1.90812 A36 2.07447 0.00001 0.00008 0.00004 0.00013 2.07460 D1 0.00291 -0.00005 -0.00067 -0.00144 -0.00211 0.00080 D2 -3.14024 0.00001 0.00078 -0.00100 -0.00022 -3.14046 D3 -3.13861 -0.00006 0.00008 -0.00216 -0.00209 -3.14070 D4 0.00143 0.00001 0.00153 -0.00172 -0.00020 0.00123 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14152 0.00000 0.00075 -0.00073 0.00002 -3.14149 D7 3.14152 0.00000 -0.00075 0.00073 -0.00002 3.14149 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00290 0.00005 0.00067 0.00144 0.00210 -0.00079 D10 3.13624 0.00011 0.00393 0.00059 0.00451 3.14076 D11 3.14025 -0.00001 -0.00079 0.00100 0.00021 3.14046 D12 -0.00379 0.00004 0.00247 0.00015 0.00262 -0.00117 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.13935 0.00005 0.00297 -0.00077 0.00220 3.14155 D15 -3.13935 -0.00005 -0.00297 0.00077 -0.00220 -3.14155 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 1.00046 0.00004 0.00798 0.00253 0.01051 1.01097 D18 -1.02338 0.00003 0.00786 0.00251 0.01038 -1.01300 D19 3.13506 -0.00007 0.00476 0.00207 0.00683 -3.14130 D20 -2.14348 0.00009 0.01110 0.00172 0.01282 -2.13067 D21 2.11587 0.00009 0.01098 0.00170 0.01269 2.12855 D22 -0.00888 -0.00002 0.00788 0.00126 0.00914 0.00026 D23 0.00290 -0.00005 -0.00067 -0.00144 -0.00210 0.00079 D24 -3.14025 0.00001 0.00079 -0.00100 -0.00021 -3.14046 D25 -3.13624 -0.00011 -0.00393 -0.00059 -0.00451 -3.14076 D26 0.00379 -0.00004 -0.00247 -0.00015 -0.00262 0.00117 D27 -2.11587 -0.00009 -0.01098 -0.00170 -0.01269 -2.12855 D28 2.14348 -0.00009 -0.01110 -0.00172 -0.01282 2.13067 D29 0.00888 0.00002 -0.00788 -0.00126 -0.00914 -0.00026 D30 1.02338 -0.00003 -0.00786 -0.00251 -0.01038 1.01300 D31 -1.00046 -0.00004 -0.00798 -0.00253 -0.01051 -1.01097 D32 -3.13506 0.00007 -0.00476 -0.00207 -0.00683 3.14130 D33 -0.00291 0.00005 0.00067 0.00144 0.00211 -0.00080 D34 3.13861 0.00006 -0.00008 0.00216 0.00209 3.14070 D35 3.14024 -0.00001 -0.00078 0.00100 0.00022 3.14046 D36 -0.00143 -0.00001 -0.00153 0.00172 0.00020 -0.00123 D37 -0.01230 -0.00002 0.01091 0.00175 0.01266 0.00035 D38 1.98241 -0.00013 0.00981 0.00083 0.01064 1.99306 D39 -2.00145 -0.00012 0.00984 0.00086 0.01070 -1.99076 D40 2.10448 0.00011 0.01447 0.00213 0.01660 2.12108 D41 -2.18399 0.00001 0.01336 0.00121 0.01459 -2.16941 D42 0.11532 0.00001 0.01340 0.00124 0.01464 0.12996 D43 -2.13921 0.00012 0.01458 0.00219 0.01676 -2.12245 D44 -0.14450 0.00002 0.01348 0.00127 0.01475 -0.12975 D45 2.15482 0.00002 0.01352 0.00130 0.01480 2.16962 D46 0.01230 0.00002 -0.01091 -0.00175 -0.01266 -0.00035 D47 -1.98241 0.00013 -0.00981 -0.00083 -0.01064 -1.99306 D48 2.00145 0.00012 -0.00984 -0.00086 -0.01070 1.99076 D49 2.13921 -0.00012 -0.01458 -0.00219 -0.01676 2.12245 D50 0.14450 -0.00002 -0.01348 -0.00127 -0.01475 0.12975 D51 -2.15482 -0.00002 -0.01352 -0.00130 -0.01480 -2.16962 D52 -2.10448 -0.00011 -0.01447 -0.00213 -0.01660 -2.12108 D53 2.18399 -0.00001 -0.01336 -0.00121 -0.01459 2.16941 D54 -0.11532 -0.00001 -0.01340 -0.00124 -0.01464 -0.12996 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.030311 0.001800 NO RMS Displacement 0.007459 0.001200 NO Predicted change in Energy=-4.468612D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.611754 2.721574 -0.697890 2 6 0 -1.002683 1.677549 -1.408966 3 6 0 -0.396337 0.636273 -0.709604 4 6 0 -0.396337 0.636273 0.709604 5 6 0 -1.002683 1.677549 1.408966 6 6 0 -1.611754 2.721574 0.697890 7 1 0 -2.087278 3.536498 -1.242506 8 1 0 -1.004460 1.682707 -2.497379 9 1 0 -1.004460 1.682707 2.497379 10 1 0 -2.087278 3.536497 1.242506 11 6 0 0.281044 -0.527093 1.349501 12 1 0 -0.408863 -1.083443 2.018194 13 1 0 1.103790 -0.202735 2.019724 14 6 0 0.281044 -0.527093 -1.349501 15 1 0 1.103790 -0.202735 -2.019724 16 1 0 -0.408863 -1.083443 -2.018194 17 16 0 0.864321 -1.529712 0.000000 18 8 0 2.310471 -1.540606 0.000000 19 8 0 0.156406 -2.791327 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402349 0.000000 3 C 2.413681 1.393204 0.000000 4 C 2.794058 2.437263 1.419209 0.000000 5 C 2.428950 2.817931 2.437263 1.393204 0.000000 6 C 1.395780 2.428950 2.794058 2.413681 1.402349 7 H 1.089417 2.158644 3.399201 3.883467 3.415016 8 H 2.164766 1.088427 2.158929 3.427766 3.906348 9 H 3.414352 3.906348 3.427766 2.158929 1.088427 10 H 2.157629 3.415016 3.883467 3.399201 2.158644 11 C 4.281160 3.757331 2.460118 1.490548 2.551850 12 H 4.827237 4.440847 3.224665 2.161015 2.889093 13 H 4.828167 4.441690 3.225454 2.161187 2.888897 14 C 3.815904 2.551850 1.490548 2.460118 3.757331 15 H 4.203928 2.888897 2.161187 3.225454 4.441690 16 H 4.203368 2.889093 2.161015 3.224665 4.440847 17 S 4.969047 3.969560 2.604666 2.604666 3.969560 18 O 5.834130 4.828944 3.545300 3.545300 4.828944 19 O 5.831425 4.826958 3.543657 3.543657 4.826958 6 7 8 9 10 6 C 0.000000 7 H 2.157629 0.000000 8 H 3.414352 2.486713 0.000000 9 H 2.164766 4.312282 4.994758 0.000000 10 H 1.089417 2.485012 4.312282 2.486713 0.000000 11 C 3.815904 5.370309 4.618898 2.802385 4.704590 12 H 4.203368 5.898567 5.328857 2.869832 4.976205 13 H 4.203928 5.899739 5.329525 2.868408 4.976831 14 C 4.281160 4.704590 2.802385 4.618898 5.370309 15 H 4.828167 4.976831 2.868408 5.329525 5.899739 16 H 4.827237 4.976205 2.869832 5.328857 5.898567 17 S 4.969047 5.993516 4.477597 4.477597 5.993516 18 O 5.834130 6.830885 5.255037 5.255037 6.830885 19 O 5.831425 6.827833 5.253712 5.253712 6.827833 11 12 13 14 15 11 C 0.000000 12 H 1.110247 0.000000 13 H 1.109648 1.750363 0.000000 14 C 2.699001 3.482365 3.483360 0.000000 15 H 3.483360 4.400972 4.039449 1.109648 0.000000 16 H 3.482365 4.036388 4.400972 1.110247 1.750363 17 S 1.779496 2.427604 2.428477 1.779496 2.428477 18 O 2.639495 3.417145 2.706522 2.639495 2.706522 19 O 2.638833 2.703609 3.417255 2.638833 3.417255 16 17 18 19 16 H 0.000000 17 S 2.427604 0.000000 18 O 3.417145 1.446191 0.000000 19 O 2.703609 1.446656 2.490843 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000475 3.112305 0.697890 2 6 0 -0.000542 1.903605 1.408966 3 6 0 -0.000588 0.698652 0.709604 4 6 0 -0.000588 0.698652 -0.709604 5 6 0 -0.000542 1.903605 -1.408966 6 6 0 0.000475 3.112305 -0.697890 7 1 0 0.001363 4.055821 1.242506 8 1 0 -0.001602 1.908956 2.497379 9 1 0 -0.001602 1.908956 -2.497379 10 1 0 0.001363 4.055821 -1.242506 11 6 0 -0.000588 -0.647552 -1.349501 12 1 0 0.875561 -0.781193 -2.018194 13 1 0 -0.874801 -0.781236 -2.019724 14 6 0 -0.000588 -0.647552 1.349501 15 1 0 -0.874801 -0.781236 2.019724 16 1 0 0.875561 -0.781193 2.018194 17 16 0 -0.000149 -1.807490 0.000000 18 8 0 -1.244404 -2.544576 0.000000 19 8 0 1.246436 -2.541548 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275506 0.6758378 0.5999867 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 340.9540757217 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic irced product opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000121 Ang= -0.01 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=3.09D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101644664440 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000003866 -0.000004331 -0.000003720 2 6 0.000010598 0.000011908 -0.000003073 3 6 0.000025890 0.000013441 0.000014550 4 6 0.000025890 0.000013441 -0.000014550 5 6 0.000010598 0.000011908 0.000003073 6 6 -0.000003866 -0.000004331 0.000003720 7 1 0.000010732 0.000007861 0.000000394 8 1 -0.000025922 -0.000016457 -0.000000559 9 1 -0.000025922 -0.000016457 0.000000559 10 1 0.000010732 0.000007861 -0.000000394 11 6 -0.000189018 -0.000108643 0.000012796 12 1 0.000075036 0.000068553 -0.000037856 13 1 0.000088709 0.000028044 0.000027374 14 6 -0.000189018 -0.000108643 -0.000012796 15 1 0.000088709 0.000028044 -0.000027374 16 1 0.000075036 0.000068553 0.000037856 17 16 -0.000255495 -0.000141736 0.000000000 18 8 0.000177665 0.000032004 0.000000000 19 8 0.000093510 0.000108982 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255495 RMS 0.000070249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177419 RMS 0.000030858 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.00D-06 DEPred=-4.47D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 7.14D-02 DXNew= 8.4853D-01 2.1425D-01 Trust test= 1.57D+00 RLast= 7.14D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00117 0.01194 0.01443 0.01624 0.01985 Eigenvalues --- 0.02100 0.02104 0.02115 0.02135 0.02586 Eigenvalues --- 0.03175 0.04011 0.05812 0.05988 0.06403 Eigenvalues --- 0.08107 0.08576 0.08616 0.09199 0.09342 Eigenvalues --- 0.10501 0.13499 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23227 0.24062 Eigenvalues --- 0.24653 0.27388 0.27464 0.32145 0.32578 Eigenvalues --- 0.32602 0.32617 0.33078 0.33635 0.34877 Eigenvalues --- 0.34878 0.34996 0.34996 0.38727 0.41783 Eigenvalues --- 0.44111 0.45685 0.46113 0.46659 0.97479 Eigenvalues --- 0.98190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.11376102D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48295 -0.71718 0.09000 0.42621 -0.28198 Iteration 1 RMS(Cart)= 0.00077433 RMS(Int)= 0.00000432 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000430 ClnCor: largest displacement from symmetrization is 8.26D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65006 0.00000 -0.00001 0.00001 0.00000 2.65005 R2 2.63764 0.00000 0.00001 0.00001 0.00001 2.63765 R3 2.05870 0.00000 0.00001 0.00000 0.00001 2.05871 R4 2.63277 0.00000 0.00000 0.00001 0.00002 2.63279 R5 2.05683 0.00000 0.00000 0.00001 0.00000 2.05683 R6 2.68192 -0.00001 -0.00001 -0.00003 -0.00004 2.68188 R7 2.81673 0.00000 0.00002 0.00000 0.00001 2.81674 R8 2.63277 0.00000 0.00000 0.00001 0.00002 2.63279 R9 2.81673 0.00000 0.00002 0.00000 0.00001 2.81674 R10 2.65006 0.00000 -0.00001 0.00001 0.00000 2.65005 R11 2.05683 0.00000 0.00000 0.00001 0.00000 2.05683 R12 2.05870 0.00000 0.00001 0.00000 0.00001 2.05871 R13 2.09806 -0.00010 -0.00051 -0.00004 -0.00054 2.09752 R14 2.09693 0.00009 0.00046 0.00002 0.00048 2.09741 R15 3.36276 0.00000 0.00004 -0.00001 0.00003 3.36279 R16 2.09693 0.00009 0.00046 0.00002 0.00048 2.09741 R17 2.09806 -0.00010 -0.00051 -0.00004 -0.00054 2.09752 R18 3.36276 0.00000 0.00004 -0.00001 0.00003 3.36279 R19 2.73291 0.00018 0.00013 0.00016 0.00029 2.73319 R20 2.73378 -0.00014 -0.00005 -0.00016 -0.00022 2.73357 A1 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A2 2.08632 0.00000 0.00000 0.00001 0.00001 2.08633 A3 2.09430 0.00000 0.00000 -0.00001 -0.00001 2.09429 A4 2.08393 0.00000 0.00000 -0.00001 -0.00001 2.08393 A5 2.09765 0.00000 0.00001 0.00001 0.00001 2.09767 A6 2.10160 0.00000 -0.00001 0.00000 -0.00001 2.10159 A7 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A8 2.17199 0.00000 -0.00002 0.00001 -0.00002 2.17197 A9 2.01452 0.00000 0.00002 -0.00002 0.00001 2.01453 A10 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A11 2.01452 0.00000 0.00002 -0.00002 0.00001 2.01453 A12 2.17199 0.00000 -0.00002 0.00001 -0.00002 2.17197 A13 2.08393 0.00000 0.00000 -0.00001 -0.00001 2.08393 A14 2.10160 0.00000 -0.00001 0.00000 -0.00001 2.10159 A15 2.09765 0.00000 0.00001 0.00001 0.00001 2.09767 A16 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A17 2.09430 0.00000 0.00000 -0.00001 -0.00001 2.09429 A18 2.08632 0.00000 0.00000 0.00001 0.00001 2.08633 A19 1.94688 0.00001 0.00053 -0.00002 0.00051 1.94738 A20 1.94777 -0.00001 -0.00052 0.00001 -0.00052 1.94725 A21 1.83708 0.00000 -0.00007 0.00005 0.00000 1.83707 A22 1.81670 0.00000 0.00004 0.00000 0.00004 1.81674 A23 1.95854 0.00002 0.00047 0.00028 0.00075 1.95928 A24 1.96028 -0.00002 -0.00044 -0.00033 -0.00077 1.95951 A25 1.94777 -0.00001 -0.00052 0.00001 -0.00052 1.94725 A26 1.94688 0.00001 0.00053 -0.00002 0.00051 1.94738 A27 1.83708 0.00000 -0.00007 0.00005 0.00000 1.83707 A28 1.81670 0.00000 0.00004 0.00000 0.00004 1.81674 A29 1.96028 -0.00002 -0.00044 -0.00033 -0.00077 1.95951 A30 1.95854 0.00002 0.00047 0.00028 0.00075 1.95928 A31 1.72159 0.00000 0.00003 -0.00006 -0.00001 1.72158 A32 1.90923 -0.00001 -0.00058 0.00012 -0.00047 1.90876 A33 1.90812 0.00001 0.00055 -0.00010 0.00044 1.90856 A34 1.90923 -0.00001 -0.00058 0.00012 -0.00047 1.90876 A35 1.90812 0.00001 0.00055 -0.00010 0.00044 1.90856 A36 2.07460 0.00000 0.00004 0.00001 0.00005 2.07465 D1 0.00080 -0.00001 -0.00058 -0.00019 -0.00078 0.00002 D2 -3.14046 -0.00001 -0.00084 -0.00027 -0.00111 -3.14157 D3 -3.14070 -0.00001 -0.00080 0.00000 -0.00080 -3.14149 D4 0.00123 -0.00001 -0.00105 -0.00008 -0.00113 0.00010 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14149 0.00000 -0.00022 0.00020 -0.00002 -3.14151 D7 3.14149 0.00000 0.00022 -0.00020 0.00002 3.14151 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00079 0.00001 0.00058 0.00019 0.00077 -0.00002 D10 3.14076 0.00002 0.00102 -0.00014 0.00088 -3.14155 D11 3.14046 0.00001 0.00084 0.00027 0.00111 3.14157 D12 -0.00117 0.00002 0.00127 -0.00006 0.00121 0.00004 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14155 0.00001 0.00040 -0.00030 0.00009 -3.14154 D15 -3.14155 -0.00001 -0.00040 0.00030 -0.00009 3.14154 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 1.01097 0.00002 0.00039 0.00051 0.00091 1.01187 D18 -1.01300 0.00002 0.00034 0.00052 0.00086 -1.01214 D19 -3.14130 -0.00001 -0.00048 0.00015 -0.00033 3.14156 D20 -2.13067 0.00003 0.00081 0.00020 0.00100 -2.12966 D21 2.12855 0.00002 0.00076 0.00020 0.00096 2.12951 D22 0.00026 -0.00001 -0.00007 -0.00016 -0.00023 0.00002 D23 0.00079 -0.00001 -0.00058 -0.00019 -0.00077 0.00002 D24 -3.14046 -0.00001 -0.00084 -0.00027 -0.00111 -3.14157 D25 -3.14076 -0.00002 -0.00102 0.00014 -0.00088 3.14155 D26 0.00117 -0.00002 -0.00127 0.00006 -0.00121 -0.00004 D27 -2.12855 -0.00002 -0.00076 -0.00020 -0.00096 -2.12951 D28 2.13067 -0.00003 -0.00081 -0.00020 -0.00100 2.12966 D29 -0.00026 0.00001 0.00007 0.00016 0.00023 -0.00002 D30 1.01300 -0.00002 -0.00034 -0.00052 -0.00086 1.01214 D31 -1.01097 -0.00002 -0.00039 -0.00051 -0.00091 -1.01187 D32 3.14130 0.00001 0.00048 -0.00015 0.00033 -3.14156 D33 -0.00080 0.00001 0.00058 0.00019 0.00078 -0.00002 D34 3.14070 0.00001 0.00080 0.00000 0.00080 3.14149 D35 3.14046 0.00001 0.00084 0.00027 0.00111 3.14157 D36 -0.00123 0.00001 0.00105 0.00008 0.00113 -0.00010 D37 0.00035 -0.00001 -0.00009 -0.00023 -0.00032 0.00003 D38 1.99306 -0.00003 -0.00092 -0.00008 -0.00100 1.99206 D39 -1.99076 -0.00003 -0.00089 -0.00006 -0.00095 -1.99171 D40 2.12108 0.00002 0.00078 -0.00006 0.00072 2.12180 D41 -2.16941 -0.00001 -0.00005 0.00009 0.00005 -2.16936 D42 0.12996 0.00000 -0.00002 0.00011 0.00009 0.13006 D43 -2.12245 0.00002 0.00085 -0.00009 0.00075 -2.12169 D44 -0.12975 -0.00001 0.00002 0.00005 0.00008 -0.12967 D45 2.16962 0.00000 0.00005 0.00008 0.00013 2.16975 D46 -0.00035 0.00001 0.00009 0.00023 0.00032 -0.00003 D47 -1.99306 0.00003 0.00092 0.00008 0.00100 -1.99206 D48 1.99076 0.00003 0.00089 0.00006 0.00095 1.99171 D49 2.12245 -0.00002 -0.00085 0.00009 -0.00075 2.12169 D50 0.12975 0.00001 -0.00002 -0.00005 -0.00008 0.12967 D51 -2.16962 0.00000 -0.00005 -0.00008 -0.00013 -2.16975 D52 -2.12108 -0.00002 -0.00078 0.00006 -0.00072 -2.12180 D53 2.16941 0.00001 0.00005 -0.00009 -0.00005 2.16936 D54 -0.12996 0.00000 0.00002 -0.00011 -0.00009 -0.13006 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002822 0.001800 NO RMS Displacement 0.000774 0.001200 YES Predicted change in Energy=-3.211163D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.611246 2.721871 -0.697893 2 6 0 -1.003101 1.677309 -1.408967 3 6 0 -0.396860 0.635967 -0.709594 4 6 0 -0.396860 0.635967 0.709594 5 6 0 -1.003101 1.677309 1.408967 6 6 0 -1.611246 2.721871 0.697893 7 1 0 -2.086035 3.537233 -1.242500 8 1 0 -1.005766 1.681929 -2.497382 9 1 0 -1.005766 1.681929 2.497382 10 1 0 -2.086035 3.537233 1.242500 11 6 0 0.280510 -0.527405 1.349505 12 1 0 -0.408542 -1.083382 2.018912 13 1 0 1.103999 -0.202477 2.018963 14 6 0 0.280510 -0.527405 -1.349505 15 1 0 1.103999 -0.202477 -2.018963 16 1 0 -0.408541 -1.083382 -2.018912 17 16 0 0.864129 -1.529845 0.000000 18 8 0 2.310442 -1.539113 0.000000 19 8 0 0.157624 -2.792117 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402347 0.000000 3 C 2.413683 1.393213 0.000000 4 C 2.794056 2.437256 1.419188 0.000000 5 C 2.428953 2.817934 2.437256 1.393213 0.000000 6 C 1.395786 2.428953 2.794056 2.413683 1.402347 7 H 1.089420 2.158651 3.399212 3.883468 3.415017 8 H 2.164774 1.088428 2.158932 3.427753 3.906352 9 H 3.414362 3.906352 3.427753 2.158932 1.088428 10 H 2.157630 3.415017 3.883468 3.399212 2.158651 11 C 4.281165 3.757337 2.460112 1.490554 2.551853 12 H 4.827782 4.441314 3.225065 2.161160 2.889108 13 H 4.827595 4.441190 3.224995 2.161022 2.888868 14 C 3.815905 2.551853 1.490554 2.460112 3.757337 15 H 4.203521 2.888868 2.161022 3.224995 4.441190 16 H 4.203753 2.889108 2.161160 3.225065 4.441314 17 S 4.969066 3.969580 2.604680 2.604680 3.969580 18 O 5.832896 4.828056 3.544571 3.544571 4.828056 19 O 5.832668 4.827860 3.544395 3.544395 4.827860 6 7 8 9 10 6 C 0.000000 7 H 2.157630 0.000000 8 H 3.414362 2.486737 0.000000 9 H 2.164774 4.312291 4.994763 0.000000 10 H 1.089420 2.485001 4.312291 2.486737 0.000000 11 C 3.815905 5.370317 4.618896 2.802371 4.704600 12 H 4.203753 5.899227 5.329215 2.869243 4.976633 13 H 4.203521 5.899058 5.329114 2.868968 4.976408 14 C 4.281165 4.704600 2.802371 4.618896 5.370317 15 H 4.827595 4.976408 2.868968 5.329114 5.899058 16 H 4.827782 4.976633 2.869243 5.329215 5.899227 17 S 4.969066 5.993542 4.477601 4.477601 5.993542 18 O 5.832896 6.829502 5.254452 5.254452 6.829502 19 O 5.832668 6.829237 5.254282 5.254282 6.829237 11 12 13 14 15 11 C 0.000000 12 H 1.109959 0.000000 13 H 1.109904 1.750364 0.000000 14 C 2.699010 3.482834 3.482856 0.000000 15 H 3.482856 4.400933 4.037926 1.109904 0.000000 16 H 3.482834 4.037824 4.400933 1.109959 1.750364 17 S 1.779511 2.427967 2.428097 1.779511 2.428097 18 O 2.639193 3.417100 2.705238 2.639193 2.705238 19 O 2.639163 2.704871 3.417319 2.639163 3.417319 16 17 18 19 16 H 0.000000 17 S 2.427967 0.000000 18 O 3.417100 1.446343 0.000000 19 O 2.704871 1.446540 2.490912 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000032 3.112308 0.697893 2 6 0 0.000007 1.903610 1.408967 3 6 0 0.000007 0.698654 0.709594 4 6 0 0.000007 0.698654 -0.709594 5 6 0 0.000007 1.903610 -1.408967 6 6 0 0.000032 3.112308 -0.697893 7 1 0 0.000125 4.055833 1.242500 8 1 0 -0.000015 1.908944 2.497382 9 1 0 -0.000015 1.908944 -2.497382 10 1 0 0.000125 4.055833 -1.242500 11 6 0 -0.000068 -0.647551 -1.349505 12 1 0 0.875145 -0.781357 -2.018912 13 1 0 -0.875219 -0.781059 -2.018963 14 6 0 -0.000068 -0.647551 1.349505 15 1 0 -0.875219 -0.781059 2.018963 16 1 0 0.875145 -0.781357 2.018912 17 16 0 -0.000090 -1.807506 0.000000 18 8 0 -1.245353 -2.543188 0.000000 19 8 0 1.245559 -2.542922 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275186 0.6758338 0.5999858 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 340.9535876249 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic irced product opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000073 Ang= 0.01 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=1.13D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101645179135 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000003012 -0.000005331 -0.000004626 2 6 -0.000001921 0.000004356 -0.000000153 3 6 -0.000001185 -0.000001953 -0.000000186 4 6 -0.000001185 -0.000001953 0.000000186 5 6 -0.000001921 0.000004356 0.000000153 6 6 -0.000003012 -0.000005331 0.000004626 7 1 0.000003145 0.000001225 0.000000509 8 1 -0.000000576 -0.000000672 0.000000345 9 1 -0.000000576 -0.000000672 -0.000000345 10 1 0.000003145 0.000001225 -0.000000509 11 6 -0.000008820 -0.000004937 -0.000001470 12 1 0.000002488 0.000011071 -0.000005544 13 1 0.000012280 -0.000003113 0.000006210 14 6 -0.000008820 -0.000004937 0.000001470 15 1 0.000012280 -0.000003113 -0.000006210 16 1 0.000002488 0.000011071 0.000005544 17 16 -0.000128870 -0.000070077 0.000000000 18 8 0.000077291 0.000002168 0.000000000 19 8 0.000046777 0.000066619 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128870 RMS 0.000024867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080979 RMS 0.000011081 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.15D-07 DEPred=-3.21D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 5.88D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00106 0.01194 0.01438 0.01624 0.01739 Eigenvalues --- 0.02100 0.02104 0.02132 0.02135 0.02615 Eigenvalues --- 0.03176 0.03838 0.05812 0.05988 0.06327 Eigenvalues --- 0.08107 0.08576 0.08615 0.09199 0.09343 Eigenvalues --- 0.10532 0.13498 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22540 0.23229 0.24062 Eigenvalues --- 0.24653 0.27388 0.27463 0.30561 0.32145 Eigenvalues --- 0.32602 0.32617 0.32630 0.33081 0.34877 Eigenvalues --- 0.34878 0.34996 0.34996 0.38726 0.41783 Eigenvalues --- 0.44111 0.45689 0.46113 0.46655 0.92314 Eigenvalues --- 0.97544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.62294547D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18755 -0.20165 -0.00445 0.03180 -0.01325 Iteration 1 RMS(Cart)= 0.00008299 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000119 ClnCor: largest displacement from symmetrization is 1.10D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R2 2.63765 0.00000 0.00000 0.00000 0.00001 2.63766 R3 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R4 2.63279 0.00000 0.00000 0.00000 0.00000 2.63279 R5 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R6 2.68188 0.00000 -0.00001 0.00001 0.00000 2.68188 R7 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R8 2.63279 0.00000 0.00000 0.00000 0.00000 2.63279 R9 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R10 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R11 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R12 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R13 2.09752 -0.00001 -0.00009 0.00002 -0.00007 2.09745 R14 2.09741 0.00001 0.00007 0.00000 0.00007 2.09748 R15 3.36279 0.00000 0.00000 -0.00001 0.00000 3.36279 R16 2.09741 0.00001 0.00007 0.00000 0.00007 2.09748 R17 2.09752 -0.00001 -0.00009 0.00002 -0.00007 2.09745 R18 3.36279 0.00000 0.00000 -0.00001 0.00000 3.36279 R19 2.73319 0.00008 0.00005 0.00006 0.00011 2.73330 R20 2.73357 -0.00008 -0.00004 -0.00007 -0.00011 2.73345 A1 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A2 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A3 2.09429 0.00000 0.00000 0.00000 0.00000 2.09428 A4 2.08393 0.00000 0.00000 0.00000 0.00000 2.08392 A5 2.09767 0.00000 0.00000 0.00000 0.00001 2.09767 A6 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A7 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A8 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A9 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A10 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A11 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A12 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A13 2.08393 0.00000 0.00000 0.00000 0.00000 2.08392 A14 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A15 2.09767 0.00000 0.00000 0.00000 0.00001 2.09767 A16 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A17 2.09429 0.00000 0.00000 0.00000 0.00000 2.09428 A18 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A19 1.94738 0.00000 0.00000 -0.00004 -0.00004 1.94735 A20 1.94725 0.00000 -0.00001 0.00005 0.00004 1.94729 A21 1.83707 0.00000 0.00001 -0.00001 0.00000 1.83707 A22 1.81674 0.00000 0.00000 0.00000 0.00000 1.81674 A23 1.95928 0.00000 0.00007 0.00002 0.00010 1.95938 A24 1.95951 0.00000 -0.00008 -0.00002 -0.00010 1.95941 A25 1.94725 0.00000 -0.00001 0.00005 0.00004 1.94729 A26 1.94738 0.00000 0.00000 -0.00004 -0.00004 1.94735 A27 1.83707 0.00000 0.00001 -0.00001 0.00000 1.83707 A28 1.81674 0.00000 0.00000 0.00000 0.00000 1.81674 A29 1.95951 0.00000 -0.00008 -0.00002 -0.00010 1.95941 A30 1.95928 0.00000 0.00007 0.00002 0.00010 1.95938 A31 1.72158 0.00000 0.00000 0.00001 0.00000 1.72158 A32 1.90876 0.00000 -0.00003 -0.00004 -0.00007 1.90869 A33 1.90856 0.00000 0.00003 0.00005 0.00008 1.90865 A34 1.90876 0.00000 -0.00003 -0.00004 -0.00007 1.90869 A35 1.90856 0.00000 0.00003 0.00005 0.00008 1.90865 A36 2.07465 0.00000 0.00001 -0.00003 -0.00002 2.07463 D1 0.00002 0.00000 -0.00013 0.00009 -0.00005 -0.00003 D2 -3.14157 0.00000 -0.00016 0.00009 -0.00007 3.14155 D3 -3.14149 0.00000 -0.00016 0.00000 -0.00016 3.14153 D4 0.00010 0.00000 -0.00018 0.00000 -0.00018 -0.00008 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14151 0.00000 -0.00002 -0.00009 -0.00011 3.14156 D7 3.14151 0.00000 0.00002 0.00009 0.00011 -3.14156 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00002 0.00000 0.00013 -0.00009 0.00005 0.00003 D10 -3.14155 0.00000 0.00001 0.00000 0.00002 -3.14154 D11 3.14157 0.00000 0.00016 -0.00009 0.00007 -3.14155 D12 0.00004 0.00000 0.00004 0.00000 0.00004 0.00008 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14154 0.00000 -0.00011 0.00008 -0.00003 -3.14157 D15 3.14154 0.00000 0.00011 -0.00008 0.00003 3.14157 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 1.01187 0.00000 0.00011 -0.00002 0.00009 1.01197 D18 -1.01214 0.00000 0.00011 -0.00003 0.00009 -1.01205 D19 3.14156 0.00000 0.00002 -0.00002 -0.00001 3.14155 D20 -2.12966 0.00000 0.00000 0.00006 0.00006 -2.12960 D21 2.12951 0.00000 0.00000 0.00006 0.00006 2.12957 D22 0.00002 0.00000 -0.00010 0.00006 -0.00004 -0.00001 D23 0.00002 0.00000 -0.00013 0.00009 -0.00005 -0.00003 D24 -3.14157 0.00000 -0.00016 0.00009 -0.00007 3.14155 D25 3.14155 0.00000 -0.00001 0.00000 -0.00002 3.14154 D26 -0.00004 0.00000 -0.00004 0.00000 -0.00004 -0.00008 D27 -2.12951 0.00000 0.00000 -0.00006 -0.00006 -2.12957 D28 2.12966 0.00000 0.00000 -0.00006 -0.00006 2.12960 D29 -0.00002 0.00000 0.00010 -0.00006 0.00004 0.00001 D30 1.01214 0.00000 -0.00011 0.00003 -0.00009 1.01205 D31 -1.01187 0.00000 -0.00011 0.00002 -0.00009 -1.01197 D32 -3.14156 0.00000 -0.00002 0.00002 0.00001 -3.14155 D33 -0.00002 0.00000 0.00013 -0.00009 0.00005 0.00003 D34 3.14149 0.00000 0.00016 0.00000 0.00016 -3.14153 D35 3.14157 0.00000 0.00016 -0.00009 0.00007 -3.14155 D36 -0.00010 0.00000 0.00018 0.00000 0.00018 0.00008 D37 0.00003 0.00000 -0.00013 0.00008 -0.00005 -0.00002 D38 1.99206 0.00000 -0.00018 0.00004 -0.00015 1.99191 D39 -1.99171 0.00000 -0.00018 0.00001 -0.00017 -1.99187 D40 2.12180 0.00000 -0.00008 0.00004 -0.00005 2.12175 D41 -2.16936 0.00000 -0.00013 -0.00001 -0.00014 -2.16951 D42 0.13006 0.00000 -0.00013 -0.00004 -0.00016 0.12990 D43 -2.12169 0.00000 -0.00008 0.00004 -0.00004 -2.12174 D44 -0.12967 0.00000 -0.00013 -0.00001 -0.00014 -0.12981 D45 2.16975 0.00000 -0.00013 -0.00003 -0.00016 2.16959 D46 -0.00003 0.00000 0.00013 -0.00008 0.00005 0.00002 D47 -1.99206 0.00000 0.00018 -0.00004 0.00015 -1.99191 D48 1.99171 0.00000 0.00018 -0.00001 0.00017 1.99187 D49 2.12169 0.00000 0.00008 -0.00004 0.00004 2.12174 D50 0.12967 0.00000 0.00013 0.00001 0.00014 0.12981 D51 -2.16975 0.00000 0.00013 0.00003 0.00016 -2.16959 D52 -2.12180 0.00000 0.00008 -0.00004 0.00005 -2.12175 D53 2.16936 0.00000 0.00013 0.00001 0.00014 2.16951 D54 -0.13006 0.00000 0.00013 0.00004 0.00016 -0.12990 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000412 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-1.420935D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4023 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3958 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4192 -DE/DX = 0.0 ! ! R7 R(3,14) 1.4906 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4906 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0894 -DE/DX = 0.0 ! ! R13 R(11,12) 1.11 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1099 -DE/DX = 0.0 ! ! R15 R(11,17) 1.7795 -DE/DX = 0.0 ! ! R16 R(14,15) 1.1099 -DE/DX = 0.0 ! ! R17 R(14,16) 1.11 -DE/DX = 0.0 ! ! R18 R(14,17) 1.7795 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4463 -DE/DX = 0.0001 ! ! R20 R(17,19) 1.4465 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 120.4682 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.5381 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.9938 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4004 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.1874 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.4122 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1315 -DE/DX = 0.0 ! ! A8 A(2,3,14) 124.4447 -DE/DX = 0.0 ! ! A9 A(4,3,14) 115.4238 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.1315 -DE/DX = 0.0 ! ! A11 A(3,4,11) 115.4238 -DE/DX = 0.0 ! ! A12 A(5,4,11) 124.4447 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.4004 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.4122 -DE/DX = 0.0 ! ! A15 A(6,5,9) 120.1874 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4682 -DE/DX = 0.0 ! ! A17 A(1,6,10) 119.9938 -DE/DX = 0.0 ! ! A18 A(5,6,10) 119.5381 -DE/DX = 0.0 ! ! A19 A(4,11,12) 111.5769 -DE/DX = 0.0 ! ! A20 A(4,11,13) 111.5692 -DE/DX = 0.0 ! ! A21 A(4,11,17) 105.2566 -DE/DX = 0.0 ! ! A22 A(12,11,13) 104.0913 -DE/DX = 0.0 ! ! A23 A(12,11,17) 112.2587 -DE/DX = 0.0 ! ! A24 A(13,11,17) 112.2717 -DE/DX = 0.0 ! ! A25 A(3,14,15) 111.5692 -DE/DX = 0.0 ! ! A26 A(3,14,16) 111.5769 -DE/DX = 0.0 ! ! A27 A(3,14,17) 105.2566 -DE/DX = 0.0 ! ! A28 A(15,14,16) 104.0913 -DE/DX = 0.0 ! ! A29 A(15,14,17) 112.2717 -DE/DX = 0.0 ! ! A30 A(16,14,17) 112.2587 -DE/DX = 0.0 ! ! A31 A(11,17,14) 98.6392 -DE/DX = 0.0 ! ! A32 A(11,17,18) 109.364 -DE/DX = 0.0 ! ! A33 A(11,17,19) 109.3527 -DE/DX = 0.0 ! ! A34 A(14,17,18) 109.364 -DE/DX = 0.0 ! ! A35 A(14,17,19) 109.3527 -DE/DX = 0.0 ! ! A36 A(18,17,19) 118.869 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0012 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.0013 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0056 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0058 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 180.0045 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -180.0045 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0012 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -179.9977 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -180.0013 -DE/DX = 0.0 ! ! D12 D(8,2,3,14) 0.0022 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -179.9968 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 179.9968 -DE/DX = 0.0 ! ! D16 D(14,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,14,15) 57.976 -DE/DX = 0.0 ! ! D18 D(2,3,14,16) -57.9912 -DE/DX = 0.0 ! ! D19 D(2,3,14,17) 179.9981 -DE/DX = 0.0 ! ! D20 D(4,3,14,15) -122.0206 -DE/DX = 0.0 ! ! D21 D(4,3,14,16) 122.0121 -DE/DX = 0.0 ! ! D22 D(4,3,14,17) 0.0014 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0012 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 180.0013 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 179.9977 -DE/DX = 0.0 ! ! D26 D(11,4,5,9) -0.0022 -DE/DX = 0.0 ! ! D27 D(3,4,11,12) -122.0121 -DE/DX = 0.0 ! ! D28 D(3,4,11,13) 122.0206 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) -0.0014 -DE/DX = 0.0 ! ! D30 D(5,4,11,12) 57.9912 -DE/DX = 0.0 ! ! D31 D(5,4,11,13) -57.976 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) -179.9981 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0012 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -180.0056 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -180.0013 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.0058 -DE/DX = 0.0 ! ! D37 D(4,11,17,14) 0.002 -DE/DX = 0.0 ! ! D38 D(4,11,17,18) 114.1365 -DE/DX = 0.0 ! ! D39 D(4,11,17,19) -114.1164 -DE/DX = 0.0 ! ! D40 D(12,11,17,14) 121.5701 -DE/DX = 0.0 ! ! D41 D(12,11,17,18) -124.2954 -DE/DX = 0.0 ! ! D42 D(12,11,17,19) 7.4517 -DE/DX = 0.0 ! ! D43 D(13,11,17,14) -121.5641 -DE/DX = 0.0 ! ! D44 D(13,11,17,18) -7.4295 -DE/DX = 0.0 ! ! D45 D(13,11,17,19) 124.3176 -DE/DX = 0.0 ! ! D46 D(3,14,17,11) -0.002 -DE/DX = 0.0 ! ! D47 D(3,14,17,18) -114.1365 -DE/DX = 0.0 ! ! D48 D(3,14,17,19) 114.1164 -DE/DX = 0.0 ! ! D49 D(15,14,17,11) 121.5641 -DE/DX = 0.0 ! ! D50 D(15,14,17,18) 7.4295 -DE/DX = 0.0 ! ! D51 D(15,14,17,19) -124.3176 -DE/DX = 0.0 ! ! D52 D(16,14,17,11) -121.5701 -DE/DX = 0.0 ! ! D53 D(16,14,17,18) 124.2954 -DE/DX = 0.0 ! ! D54 D(16,14,17,19) -7.4517 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.611246 2.721871 -0.697893 2 6 0 -1.003101 1.677309 -1.408967 3 6 0 -0.396860 0.635967 -0.709594 4 6 0 -0.396860 0.635967 0.709594 5 6 0 -1.003101 1.677309 1.408967 6 6 0 -1.611246 2.721871 0.697893 7 1 0 -2.086035 3.537233 -1.242500 8 1 0 -1.005766 1.681929 -2.497382 9 1 0 -1.005766 1.681929 2.497382 10 1 0 -2.086035 3.537233 1.242500 11 6 0 0.280510 -0.527405 1.349505 12 1 0 -0.408542 -1.083382 2.018912 13 1 0 1.103999 -0.202477 2.018963 14 6 0 0.280510 -0.527405 -1.349505 15 1 0 1.103999 -0.202477 -2.018963 16 1 0 -0.408541 -1.083382 -2.018912 17 16 0 0.864129 -1.529845 0.000000 18 8 0 2.310442 -1.539113 0.000000 19 8 0 0.157624 -2.792117 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402347 0.000000 3 C 2.413683 1.393213 0.000000 4 C 2.794056 2.437256 1.419188 0.000000 5 C 2.428953 2.817934 2.437256 1.393213 0.000000 6 C 1.395786 2.428953 2.794056 2.413683 1.402347 7 H 1.089420 2.158651 3.399212 3.883468 3.415017 8 H 2.164774 1.088428 2.158932 3.427753 3.906352 9 H 3.414362 3.906352 3.427753 2.158932 1.088428 10 H 2.157630 3.415017 3.883468 3.399212 2.158651 11 C 4.281165 3.757337 2.460112 1.490554 2.551853 12 H 4.827782 4.441314 3.225065 2.161160 2.889108 13 H 4.827595 4.441190 3.224995 2.161022 2.888868 14 C 3.815905 2.551853 1.490554 2.460112 3.757337 15 H 4.203521 2.888868 2.161022 3.224995 4.441190 16 H 4.203753 2.889108 2.161160 3.225065 4.441314 17 S 4.969066 3.969580 2.604680 2.604680 3.969580 18 O 5.832896 4.828056 3.544571 3.544571 4.828056 19 O 5.832668 4.827860 3.544395 3.544395 4.827860 6 7 8 9 10 6 C 0.000000 7 H 2.157630 0.000000 8 H 3.414362 2.486737 0.000000 9 H 2.164774 4.312291 4.994763 0.000000 10 H 1.089420 2.485001 4.312291 2.486737 0.000000 11 C 3.815905 5.370317 4.618896 2.802371 4.704600 12 H 4.203753 5.899227 5.329215 2.869243 4.976633 13 H 4.203521 5.899058 5.329114 2.868968 4.976408 14 C 4.281165 4.704600 2.802371 4.618896 5.370317 15 H 4.827595 4.976408 2.868968 5.329114 5.899058 16 H 4.827782 4.976633 2.869243 5.329215 5.899227 17 S 4.969066 5.993542 4.477601 4.477601 5.993542 18 O 5.832896 6.829502 5.254452 5.254452 6.829502 19 O 5.832668 6.829237 5.254282 5.254282 6.829237 11 12 13 14 15 11 C 0.000000 12 H 1.109959 0.000000 13 H 1.109904 1.750364 0.000000 14 C 2.699010 3.482834 3.482856 0.000000 15 H 3.482856 4.400933 4.037926 1.109904 0.000000 16 H 3.482834 4.037824 4.400933 1.109959 1.750364 17 S 1.779511 2.427967 2.428097 1.779511 2.428097 18 O 2.639193 3.417100 2.705238 2.639193 2.705238 19 O 2.639163 2.704871 3.417319 2.639163 3.417319 16 17 18 19 16 H 0.000000 17 S 2.427967 0.000000 18 O 3.417100 1.446343 0.000000 19 O 2.704871 1.446540 2.490912 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000032 3.112308 0.697893 2 6 0 0.000007 1.903610 1.408967 3 6 0 0.000007 0.698654 0.709594 4 6 0 0.000007 0.698654 -0.709594 5 6 0 0.000007 1.903610 -1.408967 6 6 0 0.000032 3.112308 -0.697893 7 1 0 0.000125 4.055833 1.242500 8 1 0 -0.000015 1.908944 2.497382 9 1 0 -0.000015 1.908944 -2.497382 10 1 0 0.000125 4.055833 -1.242500 11 6 0 -0.000068 -0.647551 -1.349505 12 1 0 0.875145 -0.781357 -2.018912 13 1 0 -0.875219 -0.781059 -2.018963 14 6 0 -0.000068 -0.647551 1.349505 15 1 0 -0.875219 -0.781059 2.018963 16 1 0 0.875145 -0.781357 2.018912 17 16 0 -0.000090 -1.807506 0.000000 18 8 0 -1.245353 -2.543188 0.000000 19 8 0 1.245559 -2.542922 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275186 0.6758338 0.5999858 ********************************************************************** 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 -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137211 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169651 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.956972 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.956972 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169651 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137211 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.848855 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.842475 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842475 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848855 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.797111 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772861 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 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 0.772888 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.797111 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772888 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772861 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.555580 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924115 19 O 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 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.924259 Mulliken charges: 1 1 C -0.137211 2 C -0.169651 3 C 0.043028 4 C 0.043028 5 C -0.169651 6 C -0.137211 7 H 0.151145 8 H 0.157525 9 H 0.157525 10 H 0.151145 11 C -0.797111 12 H 0.227139 13 H 0.227112 14 C -0.797111 15 H 0.227112 16 H 0.227139 17 S 2.444420 18 O -0.924115 19 O -0.924259 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013934 2 C -0.012125 3 C 0.043028 4 C 0.043028 5 C -0.012125 6 C 0.013934 11 C -0.342860 14 C -0.342860 17 S 2.444420 18 O -0.924115 19 O -0.924259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0020 Y= 5.0178 Z= 0.0000 Tot= 5.0178 N-N= 3.409535876249D+02 E-N=-6.097491843415D+02 KE=-3.445633086969D+01 Symmetry A' KE=-2.210929860861D+01 Symmetry A" KE=-1.234703226108D+01 1|1| IMPERIAL COLLEGE-CHWS-125|FOpt|RPM6|ZDO|C8H8O2S1|YTL14|08-Mar-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-1.6112455366,2.721871304,-0.6978930675|C,-1.00310 06521,1.6773086208,-1.4089668749|C,-0.3968602383,0.6359673331,-0.70959 39036|C,-0.3968602825,0.6359672987,0.7095939093|C,-1.00310074,1.677308 5525,1.4089668933|C,-1.6112455802,2.7218712702,0.6978930987|H,-2.08603 45944,3.5372327186,-1.2425004392|H,-1.0057657676,1.6819290677,-2.49738 1586|H,-1.0057659233,1.6819289466,2.4973816045|H,-2.0860346719,3.53723 26584,1.2425004803|C,0.2805101878,-0.527405024,1.3495047647|H,-0.40854 1531,-1.0833819527,2.0189121274|H,1.1039991222,-0.2024769624,2.0189628 707|C,0.2805102719,-0.5274049585,-1.3495047731|H,1.103999248,-0.202476 8645,-2.0189628121|H,-0.4085414051,-1.0833818549,-2.0189122058|S,0.864 1285808,-1.5298446179,-0.0000000103|O,2.3104423235,-1.5391128507,0.000 0000345|O,0.1576241365,-2.7921167293,-0.000000063||Version=EM64W-G09Re vD.01|State=1-A'|HF=-0.1016452|RMSD=4.207e-009|RMSF=2.487e-005|Dipole= -0.99256,1.7064834,0.|PG=CS [SG(O2S1),X(C8H8)]||@ UPON JULIA'S CLOTHES WHENAS IN SILKS MY JULIA GOES, THEN, THEN, METHINKS, HOW SWEETLY FLOWS THAT LIQUEFACTION OF HER CLOTHES. NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648 Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 12:27:19 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic irced product opt and freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.6112455366,2.721871304,-0.6978930675 C,0,-1.0031006521,1.6773086208,-1.4089668749 C,0,-0.3968602383,0.6359673331,-0.7095939036 C,0,-0.3968602825,0.6359672987,0.7095939093 C,0,-1.00310074,1.6773085525,1.4089668933 C,0,-1.6112455802,2.7218712702,0.6978930987 H,0,-2.0860345944,3.5372327186,-1.2425004392 H,0,-1.0057657676,1.6819290677,-2.497381586 H,0,-1.0057659233,1.6819289466,2.4973816045 H,0,-2.0860346719,3.5372326584,1.2425004803 C,0,0.2805101878,-0.527405024,1.3495047647 H,0,-0.408541531,-1.0833819527,2.0189121274 H,0,1.1039991222,-0.2024769624,2.0189628707 C,0,0.2805102719,-0.5274049585,-1.3495047731 H,0,1.103999248,-0.2024768645,-2.0189628121 H,0,-0.4085414051,-1.0833818549,-2.0189122058 S,0,0.8641285808,-1.5298446179,-0.0000000103 O,0,2.3104423235,-1.5391128507,0.0000000345 O,0,0.1576241365,-2.7921167293,-0.000000063 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4023 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3958 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4192 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.4906 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4906 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4023 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0894 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.11 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.1099 calculate D2E/DX2 analytically ! ! R15 R(11,17) 1.7795 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.1099 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.11 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.7795 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4463 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4682 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.5381 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.9938 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.4004 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1874 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.4122 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1315 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 124.4447 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 115.4238 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.1315 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 115.4238 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 124.4447 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.4004 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.4122 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 120.1874 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.4682 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 119.9938 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 119.5381 calculate D2E/DX2 analytically ! ! A19 A(4,11,12) 111.5769 calculate D2E/DX2 analytically ! ! A20 A(4,11,13) 111.5692 calculate D2E/DX2 analytically ! ! A21 A(4,11,17) 105.2566 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 104.0913 calculate D2E/DX2 analytically ! ! A23 A(12,11,17) 112.2587 calculate D2E/DX2 analytically ! ! A24 A(13,11,17) 112.2717 calculate D2E/DX2 analytically ! ! A25 A(3,14,15) 111.5692 calculate D2E/DX2 analytically ! ! A26 A(3,14,16) 111.5769 calculate D2E/DX2 analytically ! ! A27 A(3,14,17) 105.2566 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 104.0913 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 112.2717 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 112.2587 calculate D2E/DX2 analytically ! ! A31 A(11,17,14) 98.6392 calculate D2E/DX2 analytically ! ! A32 A(11,17,18) 109.364 calculate D2E/DX2 analytically ! ! A33 A(11,17,19) 109.3527 calculate D2E/DX2 analytically ! ! A34 A(14,17,18) 109.364 calculate D2E/DX2 analytically ! ! A35 A(14,17,19) 109.3527 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 118.869 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0012 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9987 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9944 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0058 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.9955 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9955 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0012 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -179.9977 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.9987 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,14) 0.0022 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -179.9968 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) 179.9968 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,14,15) 57.976 calculate D2E/DX2 analytically ! ! D18 D(2,3,14,16) -57.9912 calculate D2E/DX2 analytically ! ! D19 D(2,3,14,17) 179.9981 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,15) -122.0206 calculate D2E/DX2 analytically ! ! D21 D(4,3,14,16) 122.0121 calculate D2E/DX2 analytically ! ! D22 D(4,3,14,17) 0.0014 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0012 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.9987 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 179.9977 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,9) -0.0022 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,12) -122.0121 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,13) 122.0206 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,17) -0.0014 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,12) 57.9912 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,13) -57.976 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,17) -179.9981 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0012 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.9944 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.9987 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.0058 calculate D2E/DX2 analytically ! ! D37 D(4,11,17,14) 0.002 calculate D2E/DX2 analytically ! ! D38 D(4,11,17,18) 114.1365 calculate D2E/DX2 analytically ! ! D39 D(4,11,17,19) -114.1164 calculate D2E/DX2 analytically ! ! D40 D(12,11,17,14) 121.5701 calculate D2E/DX2 analytically ! ! D41 D(12,11,17,18) -124.2954 calculate D2E/DX2 analytically ! ! D42 D(12,11,17,19) 7.4517 calculate D2E/DX2 analytically ! ! D43 D(13,11,17,14) -121.5641 calculate D2E/DX2 analytically ! ! D44 D(13,11,17,18) -7.4295 calculate D2E/DX2 analytically ! ! D45 D(13,11,17,19) 124.3176 calculate D2E/DX2 analytically ! ! D46 D(3,14,17,11) -0.002 calculate D2E/DX2 analytically ! ! D47 D(3,14,17,18) -114.1365 calculate D2E/DX2 analytically ! ! D48 D(3,14,17,19) 114.1164 calculate D2E/DX2 analytically ! ! D49 D(15,14,17,11) 121.5641 calculate D2E/DX2 analytically ! ! D50 D(15,14,17,18) 7.4295 calculate D2E/DX2 analytically ! ! D51 D(15,14,17,19) -124.3176 calculate D2E/DX2 analytically ! ! D52 D(16,14,17,11) -121.5701 calculate D2E/DX2 analytically ! ! D53 D(16,14,17,18) 124.2954 calculate D2E/DX2 analytically ! ! D54 D(16,14,17,19) -7.4517 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.611246 2.721871 -0.697893 2 6 0 -1.003101 1.677309 -1.408967 3 6 0 -0.396860 0.635967 -0.709594 4 6 0 -0.396860 0.635967 0.709594 5 6 0 -1.003101 1.677309 1.408967 6 6 0 -1.611246 2.721871 0.697893 7 1 0 -2.086035 3.537233 -1.242500 8 1 0 -1.005766 1.681929 -2.497382 9 1 0 -1.005766 1.681929 2.497382 10 1 0 -2.086035 3.537233 1.242500 11 6 0 0.280510 -0.527405 1.349505 12 1 0 -0.408542 -1.083382 2.018912 13 1 0 1.103999 -0.202477 2.018963 14 6 0 0.280510 -0.527405 -1.349505 15 1 0 1.103999 -0.202477 -2.018963 16 1 0 -0.408541 -1.083382 -2.018912 17 16 0 0.864129 -1.529845 0.000000 18 8 0 2.310442 -1.539113 0.000000 19 8 0 0.157624 -2.792117 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402347 0.000000 3 C 2.413683 1.393213 0.000000 4 C 2.794056 2.437256 1.419188 0.000000 5 C 2.428953 2.817934 2.437256 1.393213 0.000000 6 C 1.395786 2.428953 2.794056 2.413683 1.402347 7 H 1.089420 2.158651 3.399212 3.883468 3.415017 8 H 2.164774 1.088428 2.158932 3.427753 3.906352 9 H 3.414362 3.906352 3.427753 2.158932 1.088428 10 H 2.157630 3.415017 3.883468 3.399212 2.158651 11 C 4.281165 3.757337 2.460112 1.490554 2.551853 12 H 4.827782 4.441314 3.225065 2.161160 2.889108 13 H 4.827595 4.441190 3.224995 2.161022 2.888868 14 C 3.815905 2.551853 1.490554 2.460112 3.757337 15 H 4.203521 2.888868 2.161022 3.224995 4.441190 16 H 4.203753 2.889108 2.161160 3.225065 4.441314 17 S 4.969066 3.969580 2.604680 2.604680 3.969580 18 O 5.832896 4.828056 3.544571 3.544571 4.828056 19 O 5.832668 4.827860 3.544395 3.544395 4.827860 6 7 8 9 10 6 C 0.000000 7 H 2.157630 0.000000 8 H 3.414362 2.486737 0.000000 9 H 2.164774 4.312291 4.994763 0.000000 10 H 1.089420 2.485001 4.312291 2.486737 0.000000 11 C 3.815905 5.370317 4.618896 2.802371 4.704600 12 H 4.203753 5.899227 5.329215 2.869243 4.976633 13 H 4.203521 5.899058 5.329114 2.868968 4.976408 14 C 4.281165 4.704600 2.802371 4.618896 5.370317 15 H 4.827595 4.976408 2.868968 5.329114 5.899058 16 H 4.827782 4.976633 2.869243 5.329215 5.899227 17 S 4.969066 5.993542 4.477601 4.477601 5.993542 18 O 5.832896 6.829502 5.254452 5.254452 6.829502 19 O 5.832668 6.829237 5.254282 5.254282 6.829237 11 12 13 14 15 11 C 0.000000 12 H 1.109959 0.000000 13 H 1.109904 1.750364 0.000000 14 C 2.699010 3.482834 3.482856 0.000000 15 H 3.482856 4.400933 4.037926 1.109904 0.000000 16 H 3.482834 4.037824 4.400933 1.109959 1.750364 17 S 1.779511 2.427967 2.428097 1.779511 2.428097 18 O 2.639193 3.417100 2.705238 2.639193 2.705238 19 O 2.639163 2.704871 3.417319 2.639163 3.417319 16 17 18 19 16 H 0.000000 17 S 2.427967 0.000000 18 O 3.417100 1.446343 0.000000 19 O 2.704871 1.446540 2.490912 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000032 3.112308 0.697893 2 6 0 0.000007 1.903610 1.408967 3 6 0 0.000007 0.698654 0.709594 4 6 0 0.000007 0.698654 -0.709594 5 6 0 0.000007 1.903610 -1.408967 6 6 0 0.000032 3.112308 -0.697893 7 1 0 0.000125 4.055833 1.242500 8 1 0 -0.000015 1.908944 2.497382 9 1 0 -0.000015 1.908944 -2.497382 10 1 0 0.000125 4.055833 -1.242500 11 6 0 -0.000068 -0.647551 -1.349505 12 1 0 0.875145 -0.781357 -2.018912 13 1 0 -0.875219 -0.781059 -2.018963 14 6 0 -0.000068 -0.647551 1.349505 15 1 0 -0.875219 -0.781059 2.018963 16 1 0 0.875145 -0.781357 2.018912 17 16 0 -0.000090 -1.807506 0.000000 18 8 0 -1.245353 -2.543188 0.000000 19 8 0 1.245559 -2.542922 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275186 0.6758338 0.5999858 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 340.9535876249 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic irced product opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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) = -0.101645179131 A.U. after 2 cycles NFock= 1 Conv=0.62D-09 -V/T= 0.9971 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=1881883. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 36. LinEq1: Iter= 0 NonCon= 36 RMS=2.38D-01 Max=3.88D+00 NDo= 36 AX will form 36 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 36 RMS=4.50D-02 Max=4.87D-01 NDo= 36 LinEq1: Iter= 2 NonCon= 36 RMS=7.39D-03 Max=6.88D-02 NDo= 36 LinEq1: Iter= 3 NonCon= 36 RMS=1.65D-03 Max=1.50D-02 NDo= 36 LinEq1: Iter= 4 NonCon= 36 RMS=5.42D-04 Max=4.09D-03 NDo= 36 LinEq1: Iter= 5 NonCon= 36 RMS=1.47D-04 Max=1.28D-03 NDo= 36 LinEq1: Iter= 6 NonCon= 34 RMS=2.82D-05 Max=3.37D-04 NDo= 36 LinEq1: Iter= 7 NonCon= 30 RMS=6.93D-06 Max=7.00D-05 NDo= 36 LinEq1: Iter= 8 NonCon= 18 RMS=1.10D-06 Max=8.54D-06 NDo= 36 LinEq1: Iter= 9 NonCon= 8 RMS=1.38D-07 Max=9.66D-07 NDo= 36 LinEq1: Iter= 10 NonCon= 1 RMS=1.77D-08 Max=1.16D-07 NDo= 36 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 36 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 80.67 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 -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137211 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169651 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.956972 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.956972 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169651 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137211 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.848855 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.842475 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842475 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848855 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.797111 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772861 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 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 0.772888 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.797111 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772888 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772861 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.555580 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924115 19 O 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 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.924259 Mulliken charges: 1 1 C -0.137211 2 C -0.169651 3 C 0.043028 4 C 0.043028 5 C -0.169651 6 C -0.137211 7 H 0.151145 8 H 0.157525 9 H 0.157525 10 H 0.151145 11 C -0.797111 12 H 0.227139 13 H 0.227112 14 C -0.797111 15 H 0.227112 16 H 0.227139 17 S 2.444420 18 O -0.924115 19 O -0.924259 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013934 2 C -0.012125 3 C 0.043028 4 C 0.043028 5 C -0.012125 6 C 0.013934 11 C -0.342860 14 C -0.342860 17 S 2.444420 18 O -0.924115 19 O -0.924259 APT charges: 1 1 C -0.187213 2 C -0.190015 3 C 0.143811 4 C 0.143811 5 C -0.190015 6 C -0.187213 7 H 0.190203 8 H 0.187672 9 H 0.187672 10 H 0.190203 11 C -1.157966 12 H 0.270518 13 H 0.270492 14 C -1.157966 15 H 0.270492 16 H 0.270518 17 S 3.458280 18 O -1.256604 19 O -1.256594 Sum of APT charges = 0.00009 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002990 2 C -0.002342 3 C 0.143811 4 C 0.143811 5 C -0.002342 6 C 0.002990 11 C -0.616956 14 C -0.616956 17 S 3.458280 18 O -1.256604 19 O -1.256594 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0020 Y= 5.0178 Z= 0.0000 Tot= 5.0178 N-N= 3.409535876249D+02 E-N=-6.097491843518D+02 KE=-3.445633086614D+01 Symmetry A' KE=-2.210929860616D+01 Symmetry A" KE=-1.234703225998D+01 Exact polarizability: 44.201 0.001 112.244 0.000 0.000 85.578 Approx polarizability: 34.355 0.001 83.321 0.000 0.000 76.631 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.8250 -0.9759 -0.0869 -0.0094 0.4726 1.7082 Low frequencies --- 51.5820 127.8421 230.4200 Diagonal vibrational polarizability: 100.3590134 45.6475926 41.5357814 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 -- 51.5820 127.8421 230.4200 Red. masses -- 5.0463 3.8454 3.5022 Frc consts -- 0.0079 0.0370 0.1096 IR Inten -- 6.9442 0.0000 11.8032 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 0.00 0.00 2 6 0.03 0.00 0.00 0.22 0.00 0.00 0.16 0.00 0.00 3 6 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 0.00 0.00 4 6 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 0.00 0.00 5 6 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 0.00 0.00 6 6 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 0.00 0.00 7 1 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 0.00 0.00 8 1 0.03 0.00 0.00 0.39 0.00 0.00 0.27 0.00 0.00 9 1 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 0.00 0.00 10 1 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 0.00 0.00 11 6 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 0.00 0.00 12 1 -0.33 -0.01 -0.14 0.23 0.07 0.13 -0.19 -0.15 -0.13 13 1 -0.33 0.01 0.14 0.23 -0.07 -0.13 -0.19 0.15 0.13 14 6 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 0.00 0.00 15 1 -0.33 0.01 -0.14 -0.23 0.07 -0.13 -0.19 0.15 -0.13 16 1 -0.33 -0.01 0.14 -0.23 -0.07 0.13 -0.19 -0.15 0.13 17 16 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 18 8 0.13 -0.23 0.00 0.00 0.00 -0.18 -0.01 -0.08 0.00 19 8 0.13 0.23 0.00 0.00 0.00 0.18 -0.01 0.08 0.00 4 5 6 A" A' A" Frequencies -- 263.4051 298.7352 299.2857 Red. masses -- 3.2579 10.8267 5.8767 Frc consts -- 0.1332 0.5693 0.3101 IR Inten -- 0.0001 13.8228 19.6850 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.00 0.24 0.00 0.00 0.07 -0.16 2 6 0.02 0.00 0.00 0.00 0.21 -0.03 0.00 0.16 0.04 3 6 -0.03 0.00 0.00 0.00 0.17 -0.01 0.00 0.03 0.25 4 6 0.03 0.00 0.00 0.00 0.17 0.01 0.00 -0.03 0.25 5 6 -0.02 0.00 0.00 0.00 0.21 0.03 0.00 -0.16 0.04 6 6 -0.04 0.00 0.00 0.00 0.24 0.00 0.00 -0.07 -0.16 7 1 0.09 0.00 0.00 0.00 0.22 0.02 0.00 0.14 -0.28 8 1 0.03 0.00 0.00 0.00 0.21 -0.03 0.00 0.37 0.04 9 1 -0.03 0.00 0.00 0.00 0.21 0.03 0.00 -0.37 0.04 10 1 -0.09 0.00 0.00 0.00 0.22 -0.02 0.00 -0.14 -0.28 11 6 0.18 0.00 0.00 0.00 0.08 0.12 0.00 0.05 0.16 12 1 0.38 0.03 0.24 0.00 0.10 0.11 0.00 0.10 0.13 13 1 0.38 -0.03 -0.24 0.00 0.10 0.11 0.00 0.10 0.13 14 6 -0.18 0.00 0.00 0.00 0.08 -0.12 0.00 -0.05 0.16 15 1 -0.38 0.03 -0.24 0.00 0.10 -0.11 0.00 -0.10 0.13 16 1 -0.38 -0.03 0.24 0.00 0.10 -0.11 0.00 -0.10 0.13 17 16 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 18 8 0.00 0.00 0.22 0.16 -0.42 0.00 0.00 0.00 -0.23 19 8 0.00 0.00 -0.22 -0.16 -0.42 0.00 0.00 0.00 -0.23 7 8 9 A' A' A" Frequencies -- 324.9287 403.9903 450.0196 Red. masses -- 2.6821 2.5577 6.7350 Frc consts -- 0.1668 0.2459 0.8036 IR Inten -- 7.3908 14.1432 154.1439 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.05 0.00 0.00 0.00 -0.05 0.05 2 6 -0.01 0.00 0.00 -0.17 0.00 0.00 0.00 -0.11 -0.08 3 6 0.01 0.00 0.00 0.20 0.00 0.00 0.00 -0.02 -0.18 4 6 0.01 0.00 0.00 0.20 0.00 0.00 0.00 0.02 -0.18 5 6 -0.01 0.00 0.00 -0.17 0.00 0.00 0.00 0.11 -0.08 6 6 0.01 0.00 0.00 0.05 0.00 0.00 0.00 0.05 0.05 7 1 0.04 0.00 0.00 0.12 0.00 0.00 0.00 -0.11 0.15 8 1 -0.03 0.00 0.00 -0.57 0.00 0.00 0.00 -0.23 -0.08 9 1 -0.03 0.00 0.00 -0.57 0.00 0.00 0.00 0.23 -0.08 10 1 0.04 0.00 0.00 0.12 0.00 0.00 0.00 0.11 0.15 11 6 0.11 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.13 12 1 0.36 -0.01 0.30 -0.12 -0.13 -0.12 0.00 -0.30 0.17 13 1 0.36 0.01 -0.30 -0.12 0.13 0.12 0.00 -0.30 0.17 14 6 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.13 15 1 0.36 0.01 0.30 -0.12 0.13 -0.12 0.00 0.30 0.17 16 1 0.36 -0.01 -0.30 -0.12 -0.13 0.12 0.00 0.30 0.17 17 16 -0.12 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.27 18 8 -0.02 -0.17 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.23 19 8 -0.02 0.17 0.00 -0.01 0.02 0.00 0.00 0.00 -0.23 10 11 12 A" A' A" Frequencies -- 454.9641 495.8712 535.1863 Red. masses -- 2.3523 12.6015 6.0897 Frc consts -- 0.2869 1.8256 1.0277 IR Inten -- 0.0000 138.0195 1.5843 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.00 0.00 0.00 -0.25 0.00 0.00 0.20 0.17 2 6 -0.09 0.00 0.00 0.00 -0.13 0.16 0.00 0.18 0.10 3 6 -0.13 0.00 0.00 0.00 0.01 0.01 0.00 0.22 -0.05 4 6 0.13 0.00 0.00 0.00 0.01 -0.01 0.00 -0.22 -0.05 5 6 0.09 0.00 0.00 0.00 -0.13 -0.16 0.00 -0.18 0.10 6 6 -0.19 0.00 0.00 0.00 -0.25 0.00 0.00 -0.20 0.17 7 1 0.56 0.00 0.00 0.00 -0.19 -0.09 0.00 0.28 0.00 8 1 -0.20 0.00 0.00 0.00 -0.14 0.15 0.00 0.04 0.10 9 1 0.20 0.00 0.00 0.00 -0.14 -0.15 0.00 -0.04 0.10 10 1 -0.56 0.00 0.00 0.00 -0.19 0.09 0.00 -0.28 0.00 11 6 0.00 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 12 1 -0.13 -0.10 -0.13 -0.02 0.09 -0.15 -0.01 -0.27 -0.12 13 1 -0.13 0.10 0.13 0.02 0.09 -0.15 0.01 -0.27 -0.12 14 6 0.00 0.00 0.00 0.00 0.12 0.12 0.00 0.23 -0.11 15 1 0.13 -0.10 0.13 0.02 0.09 0.15 -0.01 0.27 -0.12 16 1 0.13 0.10 -0.13 -0.02 0.09 0.15 0.01 0.27 -0.12 17 16 0.00 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 0.36 -0.17 0.00 0.00 0.00 -0.06 19 8 0.00 0.00 0.00 -0.36 -0.17 0.00 0.00 0.00 -0.06 13 14 15 A' A" A' Frequencies -- 586.9466 637.9519 796.5456 Red. masses -- 6.5185 2.5557 1.1838 Frc consts -- 1.3231 0.6128 0.4425 IR Inten -- 18.4446 0.0000 43.9329 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.20 0.02 0.08 0.00 0.00 0.06 0.00 0.00 2 6 0.00 0.00 0.31 -0.10 0.00 0.00 0.05 0.00 0.00 3 6 0.00 0.18 0.00 0.23 0.00 0.00 -0.02 0.00 0.00 4 6 0.00 0.18 0.00 -0.23 0.00 0.00 -0.02 0.00 0.00 5 6 0.00 0.00 -0.31 0.10 0.00 0.00 0.05 0.00 0.00 6 6 0.00 -0.20 -0.02 -0.08 0.00 0.00 0.06 0.00 0.00 7 1 0.00 -0.08 -0.17 0.23 0.00 0.00 -0.56 0.00 0.00 8 1 0.00 -0.01 0.29 -0.41 0.00 0.00 -0.39 0.00 0.00 9 1 0.00 -0.01 -0.29 0.41 0.00 0.00 -0.39 0.00 0.00 10 1 0.00 -0.08 0.17 -0.23 0.00 0.00 -0.56 0.00 0.00 11 6 0.00 0.11 0.20 -0.06 0.00 0.00 -0.04 0.00 0.00 12 1 0.02 0.16 0.21 0.15 0.18 0.22 0.06 0.06 0.09 13 1 -0.02 0.16 0.21 0.15 -0.18 -0.22 0.06 -0.06 -0.09 14 6 0.00 0.11 -0.20 0.06 0.00 0.00 -0.04 0.00 0.00 15 1 -0.02 0.16 -0.21 -0.15 0.18 -0.22 0.06 -0.06 0.09 16 1 0.02 0.16 -0.21 -0.15 -0.18 0.22 0.06 0.06 -0.09 17 16 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.09 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 19 8 0.09 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 16 17 18 A' A" A" Frequencies -- 797.9096 824.5972 850.0598 Red. masses -- 4.5348 5.8581 6.3761 Frc consts -- 1.7010 2.3469 2.7146 IR Inten -- 40.0749 15.4580 198.9655 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 -0.28 -0.17 0.00 -0.08 -0.01 2 6 0.00 -0.03 -0.06 0.00 -0.05 0.24 0.00 -0.05 -0.01 3 6 0.00 -0.01 -0.01 0.00 0.09 0.05 0.00 0.00 -0.02 4 6 0.00 -0.01 0.01 0.00 -0.09 0.05 0.00 0.00 -0.02 5 6 0.00 -0.03 0.06 0.00 0.05 0.24 0.00 0.05 -0.01 6 6 0.00 0.03 0.01 0.00 0.28 -0.17 0.00 0.08 -0.01 7 1 0.00 -0.01 0.06 0.00 -0.30 -0.08 0.00 -0.13 0.09 8 1 0.00 -0.04 -0.06 0.00 0.15 0.22 0.00 -0.10 -0.01 9 1 0.00 -0.04 0.06 0.00 -0.15 0.22 0.00 0.10 -0.01 10 1 0.00 -0.01 -0.06 0.00 0.30 -0.08 0.00 0.13 0.09 11 6 0.00 -0.15 0.32 0.00 -0.13 -0.14 0.00 -0.24 0.30 12 1 0.02 -0.26 0.32 -0.02 -0.20 -0.13 0.03 -0.25 0.27 13 1 -0.02 -0.26 0.32 0.02 -0.20 -0.13 -0.03 -0.25 0.27 14 6 0.00 -0.15 -0.32 0.00 0.13 -0.14 0.00 0.24 0.30 15 1 -0.02 -0.26 -0.32 -0.02 0.20 -0.13 0.03 0.25 0.27 16 1 0.02 -0.26 -0.32 0.02 0.20 -0.13 -0.03 0.25 0.27 17 16 0.00 0.12 0.00 0.00 0.00 0.04 0.00 0.00 -0.25 18 8 0.07 0.04 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 19 8 -0.07 0.04 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 19 20 21 A" A' A' Frequencies -- 874.6259 885.0647 900.1922 Red. masses -- 1.4867 2.9396 1.8409 Frc consts -- 0.6701 1.3567 0.8789 IR Inten -- 0.0000 9.9399 60.1250 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.00 0.06 0.00 0.05 0.00 0.00 2 6 0.06 0.00 0.00 0.00 0.08 0.17 -0.02 0.00 0.00 3 6 0.06 0.00 0.00 0.00 0.03 0.11 -0.05 0.00 0.00 4 6 -0.06 0.00 0.00 0.00 0.03 -0.11 -0.05 0.00 0.00 5 6 -0.06 0.00 0.00 0.00 0.08 -0.17 -0.02 0.00 0.00 6 6 -0.03 0.00 0.00 0.00 0.06 0.00 0.05 0.00 0.00 7 1 -0.18 0.00 0.00 0.00 0.13 -0.10 -0.29 0.00 0.00 8 1 -0.42 0.00 0.00 0.00 0.26 0.16 0.07 0.00 0.00 9 1 0.42 0.00 0.00 0.00 0.26 -0.16 0.07 0.00 0.00 10 1 0.18 0.00 0.00 0.00 0.13 0.10 -0.29 0.00 0.00 11 6 0.12 0.00 0.00 0.00 -0.17 -0.08 0.15 0.00 0.00 12 1 -0.16 0.07 -0.32 -0.03 -0.37 -0.08 -0.18 0.06 -0.39 13 1 -0.16 -0.07 0.32 0.03 -0.37 -0.08 -0.18 -0.06 0.39 14 6 -0.12 0.00 0.00 0.00 -0.17 0.08 0.15 0.00 0.00 15 1 0.16 0.07 0.32 0.03 -0.37 0.08 -0.18 -0.06 -0.39 16 1 0.16 -0.07 -0.32 -0.03 -0.37 0.08 -0.18 0.06 0.39 17 16 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.06 -0.06 0.00 19 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.06 0.06 0.00 22 23 24 A" A' A" Frequencies -- 913.2306 956.4805 983.6270 Red. masses -- 1.4437 1.4839 1.6450 Frc consts -- 0.7094 0.7998 0.9377 IR Inten -- 0.0000 1.8419 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 0.00 0.00 2 6 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 0.00 0.00 3 6 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 4 6 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 5 6 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 0.00 0.00 6 6 0.05 0.00 0.00 0.07 0.00 0.00 0.15 0.00 0.00 7 1 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 0.00 0.00 8 1 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 0.00 0.00 9 1 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 0.00 0.00 10 1 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 0.00 0.00 11 6 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 12 1 -0.09 0.16 -0.21 0.03 -0.17 0.10 0.00 -0.07 0.02 13 1 -0.09 -0.16 0.21 0.03 0.17 -0.10 0.00 0.07 -0.02 14 6 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 15 1 0.09 0.16 0.21 0.03 0.17 0.10 0.00 -0.07 -0.02 16 1 0.09 -0.16 -0.21 0.03 -0.17 -0.10 0.00 0.07 0.02 17 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.01 0.03 0.02 0.00 0.00 0.00 0.00 19 8 0.00 0.00 -0.01 0.03 -0.02 0.00 0.00 0.00 0.00 25 26 27 A' A' A" Frequencies -- 1028.4417 1036.0611 1052.3992 Red. masses -- 15.5987 1.2137 1.1908 Frc consts -- 9.7207 0.7676 0.7770 IR Inten -- 428.4258 94.1961 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.08 0.04 0.03 0.00 0.00 0.02 0.00 0.00 3 6 0.00 -0.03 -0.05 -0.06 0.00 0.00 -0.08 0.00 0.00 4 6 0.00 -0.03 0.05 -0.06 0.00 0.00 0.08 0.00 0.00 5 6 0.00 0.08 -0.04 0.03 0.00 0.00 -0.02 0.00 0.00 6 6 0.00 -0.01 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.10 -0.14 0.02 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.03 0.04 -0.16 0.00 0.00 -0.08 0.00 0.00 9 1 0.00 -0.03 -0.04 -0.16 0.00 0.00 0.08 0.00 0.00 10 1 0.00 0.10 0.14 0.02 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.03 -0.03 0.04 0.00 0.00 -0.04 0.00 0.00 12 1 0.05 0.12 0.07 -0.05 -0.48 0.00 0.04 0.49 -0.02 13 1 -0.05 0.10 0.07 -0.05 0.48 0.00 0.04 -0.49 0.02 14 6 0.00 -0.03 0.03 0.04 0.00 0.00 0.04 0.00 0.00 15 1 -0.05 0.10 -0.07 -0.05 0.48 0.00 -0.04 0.49 0.02 16 1 0.05 0.12 -0.07 -0.05 -0.48 0.00 -0.04 -0.49 -0.02 17 16 0.00 -0.35 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 18 8 0.50 0.32 0.00 0.03 0.02 0.00 0.00 0.00 0.00 19 8 -0.50 0.32 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 28 29 30 A' A' A" Frequencies -- 1076.2886 1136.9220 1146.4479 Red. masses -- 3.4480 1.4859 1.5243 Frc consts -- 2.3533 1.1316 1.1804 IR Inten -- 73.3527 16.4509 9.9419 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.18 0.00 -0.10 -0.05 0.00 -0.01 0.03 2 6 0.00 0.18 0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 3 6 0.00 -0.06 -0.18 0.00 -0.02 -0.01 0.00 -0.02 0.09 4 6 0.00 -0.06 0.18 0.00 -0.02 0.01 0.00 0.02 0.09 5 6 0.00 0.18 -0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 6 6 0.00 -0.06 -0.18 0.00 -0.10 0.05 0.00 0.01 0.03 7 1 0.00 0.23 -0.31 0.00 0.11 -0.40 0.00 -0.27 0.48 8 1 0.00 -0.49 0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 9 1 0.00 -0.49 -0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 10 1 0.00 0.23 0.31 0.00 0.11 0.40 0.00 0.27 0.48 11 6 0.00 -0.07 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 12 1 -0.01 0.00 -0.03 -0.01 0.03 -0.01 -0.05 -0.08 -0.08 13 1 0.01 0.00 -0.03 0.01 0.03 -0.01 0.05 -0.08 -0.08 14 6 0.00 -0.07 0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 15 1 0.01 0.00 0.03 0.01 0.03 0.01 -0.05 0.08 -0.08 16 1 -0.01 0.00 0.03 -0.01 0.03 0.01 0.05 0.08 -0.08 17 16 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 18 8 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A' A" A' Frequencies -- 1185.7187 1204.2265 1209.1096 Red. masses -- 6.3958 1.1305 1.1624 Frc consts -- 5.2980 0.9659 1.0012 IR Inten -- 648.4212 128.8481 29.8188 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 3 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 0.01 4 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 6 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 7 1 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 0.07 -0.15 8 1 0.01 0.00 0.00 0.00 0.24 0.01 0.00 -0.11 -0.01 9 1 0.01 0.00 0.00 0.00 -0.24 0.01 0.00 -0.11 0.01 10 1 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 0.07 0.15 11 6 -0.07 0.00 0.00 0.00 0.04 -0.06 0.00 0.05 -0.06 12 1 0.09 -0.33 0.26 0.26 -0.18 0.34 0.27 -0.19 0.35 13 1 0.10 0.33 -0.26 -0.26 -0.18 0.34 -0.27 -0.19 0.34 14 6 -0.07 0.00 0.00 0.00 -0.04 -0.06 0.00 0.05 0.06 15 1 0.10 0.33 0.26 0.26 0.18 0.34 -0.27 -0.19 -0.34 16 1 0.09 -0.33 -0.26 -0.26 0.18 0.34 0.27 -0.19 -0.35 17 16 0.30 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 8 -0.26 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.26 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A" A' A' Frequencies -- 1219.2355 1232.4375 1246.4577 Red. masses -- 1.1973 1.2289 1.3703 Frc consts -- 1.0486 1.0998 1.2544 IR Inten -- 60.1695 116.1400 286.5316 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.02 0.05 0.00 -0.06 0.02 2 6 0.00 -0.03 0.00 0.00 0.05 0.02 0.00 0.05 -0.04 3 6 0.00 -0.07 0.03 0.00 -0.02 -0.03 0.00 0.03 -0.03 4 6 0.00 0.07 0.03 0.00 -0.02 0.03 0.00 0.03 0.03 5 6 0.00 0.03 0.00 0.00 0.05 -0.02 0.00 0.05 0.04 6 6 0.00 -0.02 0.01 0.00 -0.02 -0.05 0.00 -0.06 -0.02 7 1 0.00 0.15 -0.22 0.00 -0.25 0.44 0.00 -0.21 0.26 8 1 0.00 0.05 0.00 0.00 0.31 0.02 0.00 0.05 -0.04 9 1 0.00 -0.05 0.00 0.00 0.31 -0.02 0.00 0.05 0.04 10 1 0.00 -0.15 -0.22 0.00 -0.25 -0.44 0.00 -0.21 -0.26 11 6 0.00 0.04 0.00 0.00 -0.04 -0.03 0.00 0.08 0.00 12 1 -0.18 -0.39 -0.14 0.16 0.14 0.16 -0.15 -0.39 -0.09 13 1 0.18 -0.39 -0.14 -0.16 0.14 0.16 0.15 -0.39 -0.09 14 6 0.00 -0.04 0.00 0.00 -0.04 0.03 0.00 0.08 0.00 15 1 -0.18 0.39 -0.14 -0.16 0.14 -0.16 0.15 -0.39 0.09 16 1 0.18 0.39 -0.14 0.16 0.14 -0.16 -0.15 -0.39 0.09 17 16 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A" A" A' Frequencies -- 1256.0960 1288.6221 1374.3368 Red. masses -- 1.9390 1.5775 3.9683 Frc consts -- 1.8025 1.5434 4.4162 IR Inten -- 61.8034 0.9969 56.1115 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 -0.01 0.05 0.00 -0.11 -0.17 2 6 0.00 -0.02 -0.05 0.00 -0.07 -0.01 0.00 0.09 -0.10 3 6 0.00 -0.06 0.14 0.00 -0.07 0.00 0.00 0.22 0.01 4 6 0.00 0.06 0.14 0.00 0.07 0.00 0.00 0.22 -0.01 5 6 0.00 0.02 -0.05 0.00 0.07 -0.01 0.00 0.09 0.10 6 6 0.00 -0.01 -0.01 0.00 0.01 0.05 0.00 -0.11 0.17 7 1 0.00 0.06 -0.11 0.00 0.24 -0.38 0.00 -0.25 0.10 8 1 0.00 -0.62 -0.04 0.00 0.42 -0.01 0.00 -0.48 -0.09 9 1 0.00 0.62 -0.04 0.00 -0.42 -0.01 0.00 -0.48 0.09 10 1 0.00 -0.06 -0.11 0.00 -0.24 -0.38 0.00 -0.25 -0.10 11 6 0.00 -0.09 -0.08 0.00 -0.11 -0.02 0.00 -0.16 -0.05 12 1 0.13 -0.03 0.11 0.02 0.22 -0.04 0.04 0.15 -0.04 13 1 -0.13 -0.03 0.11 -0.02 0.22 -0.04 -0.04 0.15 -0.04 14 6 0.00 0.09 -0.08 0.00 0.11 -0.02 0.00 -0.16 0.05 15 1 0.13 0.03 0.11 0.02 -0.22 -0.04 -0.04 0.15 0.04 16 1 -0.13 0.03 0.11 -0.02 -0.22 -0.04 0.04 0.15 0.04 17 16 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 19 8 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 40 41 42 A" A' A' Frequencies -- 1498.3634 1519.2197 1642.0488 Red. masses -- 5.1515 5.5943 10.3481 Frc consts -- 6.8142 7.6074 16.4393 IR Inten -- 6.8891 75.9077 0.8611 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.25 -0.17 0.00 -0.06 -0.07 0.00 -0.11 0.45 2 6 0.00 -0.07 0.19 0.00 0.23 0.01 0.00 -0.07 -0.21 3 6 0.00 -0.21 -0.07 0.00 -0.22 0.29 0.00 0.21 0.34 4 6 0.00 0.21 -0.07 0.00 -0.22 -0.29 0.00 0.21 -0.34 5 6 0.00 0.07 0.19 0.00 0.23 -0.01 0.00 -0.07 0.21 6 6 0.00 -0.25 -0.17 0.00 -0.06 0.07 0.00 -0.11 -0.45 7 1 0.00 -0.17 0.50 0.00 -0.16 0.14 0.00 0.15 -0.11 8 1 0.00 0.01 0.16 0.00 -0.46 0.03 0.00 0.08 -0.12 9 1 0.00 -0.01 0.16 0.00 -0.46 -0.03 0.00 0.08 0.12 10 1 0.00 0.17 0.50 0.00 -0.16 -0.14 0.00 0.15 0.11 11 6 0.00 -0.08 -0.01 0.00 0.08 0.07 0.00 -0.05 0.00 12 1 -0.01 0.05 -0.03 0.02 0.13 0.02 0.02 0.09 -0.02 13 1 0.01 0.05 -0.03 -0.02 0.13 0.02 -0.02 0.09 -0.02 14 6 0.00 0.08 -0.01 0.00 0.08 -0.07 0.00 -0.05 0.00 15 1 -0.01 -0.05 -0.03 -0.02 0.13 -0.02 -0.02 0.09 0.02 16 1 0.01 -0.05 -0.03 0.02 0.13 -0.02 0.02 0.09 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A" A" A' Frequencies -- 1660.0084 2657.8711 2659.1748 Red. masses -- 11.3501 1.0841 1.0854 Frc consts -- 18.4277 4.5120 4.5218 IR Inten -- 2.9065 0.0004 325.0594 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.21 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.39 0.14 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.39 0.14 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.21 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.05 0.01 -0.06 0.00 0.00 -0.06 0.00 0.00 12 1 0.03 -0.03 0.02 0.38 -0.07 -0.32 0.38 -0.07 -0.32 13 1 -0.03 -0.03 0.02 0.38 0.07 0.32 0.38 0.07 0.32 14 6 0.00 -0.05 0.01 0.06 0.00 0.00 -0.06 0.00 0.00 15 1 0.03 0.03 0.02 -0.38 -0.07 0.32 0.38 0.07 -0.32 16 1 -0.03 0.03 0.02 -0.38 0.07 -0.32 0.38 -0.07 0.32 17 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A" A' A" Frequencies -- 2740.0805 2745.4390 2747.2006 Red. masses -- 1.0499 1.0531 1.0691 Frc consts -- 4.6441 4.6769 4.7538 IR Inten -- 257.3679 24.6340 4.0825 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 2 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 3 6 0.00 -0.01 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 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 7 1 0.00 -0.06 -0.03 0.00 0.02 0.01 0.00 -0.55 -0.32 8 1 0.00 0.00 0.13 0.00 0.00 0.18 0.00 0.00 0.28 9 1 0.00 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 0.28 10 1 0.00 0.06 -0.03 0.00 0.02 -0.01 0.00 0.55 -0.32 11 6 0.00 0.01 0.04 0.00 -0.01 -0.04 0.00 0.00 -0.01 12 1 0.39 -0.06 -0.29 -0.38 0.06 0.29 -0.06 0.01 0.05 13 1 -0.39 -0.06 -0.29 0.38 0.06 0.29 0.06 0.01 0.05 14 6 0.00 -0.01 0.04 0.00 -0.01 0.04 0.00 0.00 -0.01 15 1 0.39 0.06 -0.29 0.38 0.06 -0.29 -0.06 -0.01 0.05 16 1 -0.39 0.06 -0.29 -0.38 0.06 -0.29 0.06 -0.01 0.05 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A' A" A' Frequencies -- 2753.8325 2758.3001 2767.5532 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7810 4.8064 4.8661 IR Inten -- 88.8893 329.5430 80.8509 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.02 2 6 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 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 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.04 6 6 0.00 -0.04 0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 7 1 0.00 0.45 0.26 0.00 0.25 0.15 0.00 0.41 0.24 8 1 0.00 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 0.50 9 1 0.00 0.00 0.46 0.00 0.00 0.64 0.00 0.00 -0.50 10 1 0.00 0.45 -0.26 0.00 -0.25 0.15 0.00 0.41 -0.24 11 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 12 1 -0.06 0.01 0.05 -0.05 0.01 0.04 0.08 -0.01 -0.06 13 1 0.06 0.01 0.05 0.05 0.01 0.04 -0.08 -0.01 -0.06 14 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 15 1 0.06 0.01 -0.05 -0.05 -0.01 0.04 -0.08 -0.01 0.06 16 1 -0.06 0.01 -0.05 0.05 -0.01 0.04 0.08 -0.01 0.06 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.036772670.392033007.97336 X 0.00001 0.00000 1.00000 Y 1.00000 0.00000 -0.00001 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03243 0.02879 Rotational constants (GHZ): 2.52752 0.67583 0.59999 Zero-point vibrational energy 357595.8 (Joules/Mol) 85.46746 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.21 183.94 331.52 378.98 429.81 (Kelvin) 430.60 467.50 581.25 647.48 654.59 713.45 770.01 844.48 917.87 1146.05 1148.01 1186.41 1223.04 1258.39 1273.41 1295.17 1313.93 1376.16 1415.22 1479.70 1490.66 1514.17 1548.54 1635.78 1649.48 1705.98 1732.61 1739.64 1754.21 1773.20 1793.37 1807.24 1854.04 1977.36 2155.81 2185.82 2362.54 2388.38 3824.08 3825.95 3942.36 3950.07 3952.60 3962.15 3968.57 3981.89 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145233 Thermal correction to Enthalpy= 0.146178 Thermal correction to Gibbs Free Energy= 0.101643 Sum of electronic and zero-point Energies= 0.034556 Sum of electronic and thermal Energies= 0.043588 Sum of electronic and thermal Enthalpies= 0.044532 Sum of electronic and thermal Free Energies= -0.000002 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.996 93.730 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.035 22.336 Vibration 1 0.596 1.977 4.756 Vibration 2 0.611 1.925 2.978 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.462 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176796D-46 -46.752528 -107.651675 Total V=0 0.786098D+16 15.895477 36.600688 Vib (Bot) 0.240894D-60 -60.618174 -139.578503 Vib (Bot) 1 0.400704D+01 0.602823 1.388052 Vib (Bot) 2 0.159552D+01 0.202903 0.467201 Vib (Bot) 3 0.854623D+00 -0.068225 -0.157095 Vib (Bot) 4 0.736146D+00 -0.133036 -0.306326 Vib (Bot) 5 0.637059D+00 -0.195820 -0.450893 Vib (Bot) 6 0.635691D+00 -0.196754 -0.453043 Vib (Bot) 7 0.576821D+00 -0.238959 -0.550224 Vib (Bot) 8 0.439897D+00 -0.356649 -0.821214 Vib (Bot) 9 0.381060D+00 -0.419006 -0.964798 Vib (Bot) 10 0.375402D+00 -0.425503 -0.979757 Vib (Bot) 11 0.332656D+00 -0.478005 -1.100647 Vib (Bot) 12 0.297383D+00 -0.526684 -1.212735 Vib (Bot) 13 0.257810D+00 -0.588700 -1.355532 Vib (V=0) 0.107110D+03 2.029831 4.673859 Vib (V=0) 1 0.453811D+01 0.656875 1.512511 Vib (V=0) 2 0.217203D+01 0.336866 0.775663 Vib (V=0) 3 0.149014D+01 0.173228 0.398871 Vib (V=0) 4 0.138989D+01 0.142982 0.329228 Vib (V=0) 5 0.130984D+01 0.117219 0.269907 Vib (V=0) 6 0.130877D+01 0.116862 0.269085 Vib (V=0) 7 0.126336D+01 0.101528 0.233777 Vib (V=0) 8 0.116597D+01 0.066686 0.153549 Vib (V=0) 9 0.112865D+01 0.052561 0.121027 Vib (V=0) 10 0.112524D+01 0.051246 0.117998 Vib (V=0) 11 0.110055D+01 0.041610 0.095810 Vib (V=0) 12 0.108175D+01 0.034128 0.078583 Vib (V=0) 13 0.106255D+01 0.026351 0.060675 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857297D+06 5.933131 13.661539 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003010 -0.000005333 -0.000004630 2 6 -0.000001924 0.000004360 -0.000000153 3 6 -0.000001184 -0.000001956 -0.000000183 4 6 -0.000001184 -0.000001956 0.000000183 5 6 -0.000001924 0.000004360 0.000000153 6 6 -0.000003010 -0.000005333 0.000004630 7 1 0.000003145 0.000001225 0.000000509 8 1 -0.000000576 -0.000000672 0.000000345 9 1 -0.000000576 -0.000000672 -0.000000345 10 1 0.000003145 0.000001225 -0.000000509 11 6 -0.000008819 -0.000004937 -0.000001471 12 1 0.000002488 0.000011071 -0.000005544 13 1 0.000012280 -0.000003113 0.000006210 14 6 -0.000008819 -0.000004937 0.000001471 15 1 0.000012280 -0.000003113 -0.000006210 16 1 0.000002488 0.000011071 0.000005544 17 16 -0.000128871 -0.000070077 0.000000000 18 8 0.000077290 0.000002168 0.000000000 19 8 0.000046778 0.000066620 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128871 RMS 0.000024867 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000080980 RMS 0.000011081 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00103 0.00530 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02738 0.02784 Eigenvalues --- 0.03020 0.03131 0.03166 0.03192 0.05143 Eigenvalues --- 0.05982 0.06200 0.06598 0.07698 0.07738 Eigenvalues --- 0.08942 0.09144 0.10737 0.10892 0.10960 Eigenvalues --- 0.10968 0.14917 0.15377 0.15467 0.16230 Eigenvalues --- 0.16736 0.21592 0.22425 0.24284 0.25033 Eigenvalues --- 0.25134 0.26293 0.26405 0.27466 0.28071 Eigenvalues --- 0.28309 0.28531 0.36961 0.39097 0.46345 Eigenvalues --- 0.46736 0.51631 0.52343 0.53748 0.54470 Eigenvalues --- 0.68759 Angle between quadratic step and forces= 64.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007844 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.30D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R2 2.63765 0.00000 0.00000 0.00001 0.00001 2.63767 R3 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R4 2.63279 0.00000 0.00000 0.00001 0.00001 2.63280 R5 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R6 2.68188 0.00000 0.00000 0.00000 0.00000 2.68187 R7 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R8 2.63279 0.00000 0.00000 0.00001 0.00001 2.63280 R9 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R10 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R11 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R12 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R13 2.09752 -0.00001 0.00000 -0.00005 -0.00005 2.09747 R14 2.09741 0.00001 0.00000 0.00006 0.00006 2.09747 R15 3.36279 0.00000 0.00000 -0.00001 -0.00001 3.36278 R16 2.09741 0.00001 0.00000 0.00006 0.00006 2.09747 R17 2.09752 -0.00001 0.00000 -0.00005 -0.00005 2.09747 R18 3.36279 0.00000 0.00000 -0.00001 -0.00001 3.36278 R19 2.73319 0.00008 0.00000 0.00018 0.00018 2.73338 R20 2.73357 -0.00008 0.00000 -0.00019 -0.00019 2.73338 A1 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A2 2.08633 0.00000 0.00000 0.00001 0.00001 2.08634 A3 2.09429 0.00000 0.00000 -0.00001 -0.00001 2.09428 A4 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A5 2.09767 0.00000 0.00000 0.00001 0.00001 2.09768 A6 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10158 A7 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A8 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A9 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A10 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A11 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A12 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A13 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A14 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10158 A15 2.09767 0.00000 0.00000 0.00001 0.00001 2.09768 A16 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A17 2.09429 0.00000 0.00000 -0.00001 -0.00001 2.09428 A18 2.08633 0.00000 0.00000 0.00001 0.00001 2.08634 A19 1.94738 0.00000 0.00000 -0.00007 -0.00007 1.94732 A20 1.94725 0.00000 0.00000 0.00007 0.00007 1.94732 A21 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 A22 1.81674 0.00000 0.00000 0.00000 0.00000 1.81673 A23 1.95928 0.00000 0.00000 0.00011 0.00011 1.95940 A24 1.95951 0.00000 0.00000 -0.00011 -0.00011 1.95940 A25 1.94725 0.00000 0.00000 0.00007 0.00007 1.94732 A26 1.94738 0.00000 0.00000 -0.00007 -0.00007 1.94732 A27 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 A28 1.81674 0.00000 0.00000 0.00000 0.00000 1.81673 A29 1.95951 0.00000 0.00000 -0.00011 -0.00011 1.95940 A30 1.95928 0.00000 0.00000 0.00011 0.00011 1.95940 A31 1.72158 0.00000 0.00000 0.00000 0.00000 1.72158 A32 1.90876 0.00000 0.00000 -0.00009 -0.00009 1.90867 A33 1.90856 0.00000 0.00000 0.00011 0.00011 1.90867 A34 1.90876 0.00000 0.00000 -0.00009 -0.00009 1.90867 A35 1.90856 0.00000 0.00000 0.00011 0.00011 1.90867 A36 2.07465 0.00000 0.00000 -0.00003 -0.00003 2.07463 D1 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D2 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D3 -3.14149 0.00000 0.00000 -0.00010 -0.00010 -3.14159 D4 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14151 0.00000 0.00000 -0.00008 -0.00008 -3.14159 D7 3.14151 0.00000 0.00000 0.00008 0.00008 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D10 -3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14159 D11 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D12 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14154 0.00000 0.00000 -0.00006 -0.00006 3.14159 D15 3.14154 0.00000 0.00000 0.00006 0.00006 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 1.01187 0.00000 0.00000 0.00013 0.00013 1.01201 D18 -1.01214 0.00000 0.00000 0.00013 0.00013 -1.01201 D19 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D20 -2.12966 0.00000 0.00000 0.00008 0.00008 -2.12959 D21 2.12951 0.00000 0.00000 0.00007 0.00007 2.12959 D22 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D23 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D24 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D25 3.14155 0.00000 0.00000 0.00004 0.00004 -3.14159 D26 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D27 -2.12951 0.00000 0.00000 -0.00007 -0.00007 -2.12959 D28 2.12966 0.00000 0.00000 -0.00008 -0.00008 2.12959 D29 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D30 1.01214 0.00000 0.00000 -0.00013 -0.00013 1.01201 D31 -1.01187 0.00000 0.00000 -0.00013 -0.00013 -1.01201 D32 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D33 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D34 3.14149 0.00000 0.00000 0.00010 0.00010 3.14159 D35 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D36 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D37 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D38 1.99206 0.00000 0.00000 -0.00016 -0.00016 1.99189 D39 -1.99171 0.00000 0.00000 -0.00019 -0.00019 -1.99189 D40 2.12180 0.00000 0.00000 -0.00005 -0.00005 2.12175 D41 -2.16936 0.00000 0.00000 -0.00018 -0.00018 -2.16954 D42 0.13006 0.00000 0.00000 -0.00020 -0.00020 0.12985 D43 -2.12169 0.00000 0.00000 -0.00005 -0.00005 -2.12175 D44 -0.12967 0.00000 0.00000 -0.00018 -0.00018 -0.12985 D45 2.16975 0.00000 0.00000 -0.00021 -0.00021 2.16954 D46 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D47 -1.99206 0.00000 0.00000 0.00016 0.00016 -1.99189 D48 1.99171 0.00000 0.00000 0.00019 0.00019 1.99189 D49 2.12169 0.00000 0.00000 0.00005 0.00005 2.12175 D50 0.12967 0.00000 0.00000 0.00018 0.00018 0.12985 D51 -2.16975 0.00000 0.00000 0.00021 0.00021 -2.16954 D52 -2.12180 0.00000 0.00000 0.00005 0.00005 -2.12175 D53 2.16936 0.00000 0.00000 0.00018 0.00018 2.16954 D54 -0.13006 0.00000 0.00000 0.00020 0.00020 -0.12985 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000396 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-2.246114D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4023 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3958 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4192 -DE/DX = 0.0 ! ! R7 R(3,14) 1.4906 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4906 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0894 -DE/DX = 0.0 ! ! R13 R(11,12) 1.11 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1099 -DE/DX = 0.0 ! ! R15 R(11,17) 1.7795 -DE/DX = 0.0 ! ! R16 R(14,15) 1.1099 -DE/DX = 0.0 ! ! R17 R(14,16) 1.11 -DE/DX = 0.0 ! ! R18 R(14,17) 1.7795 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4463 -DE/DX = 0.0001 ! ! R20 R(17,19) 1.4465 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 120.4682 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.5381 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.9938 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4004 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.1874 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.4122 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1315 -DE/DX = 0.0 ! ! A8 A(2,3,14) 124.4447 -DE/DX = 0.0 ! ! A9 A(4,3,14) 115.4238 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.1315 -DE/DX = 0.0 ! ! A11 A(3,4,11) 115.4238 -DE/DX = 0.0 ! ! A12 A(5,4,11) 124.4447 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.4004 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.4122 -DE/DX = 0.0 ! ! A15 A(6,5,9) 120.1874 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4682 -DE/DX = 0.0 ! ! A17 A(1,6,10) 119.9938 -DE/DX = 0.0 ! ! A18 A(5,6,10) 119.5381 -DE/DX = 0.0 ! ! A19 A(4,11,12) 111.5769 -DE/DX = 0.0 ! ! A20 A(4,11,13) 111.5692 -DE/DX = 0.0 ! ! A21 A(4,11,17) 105.2566 -DE/DX = 0.0 ! ! A22 A(12,11,13) 104.0913 -DE/DX = 0.0 ! ! A23 A(12,11,17) 112.2587 -DE/DX = 0.0 ! ! A24 A(13,11,17) 112.2717 -DE/DX = 0.0 ! ! A25 A(3,14,15) 111.5692 -DE/DX = 0.0 ! ! A26 A(3,14,16) 111.5769 -DE/DX = 0.0 ! ! A27 A(3,14,17) 105.2566 -DE/DX = 0.0 ! ! A28 A(15,14,16) 104.0913 -DE/DX = 0.0 ! ! A29 A(15,14,17) 112.2717 -DE/DX = 0.0 ! ! A30 A(16,14,17) 112.2587 -DE/DX = 0.0 ! ! A31 A(11,17,14) 98.6392 -DE/DX = 0.0 ! ! A32 A(11,17,18) 109.364 -DE/DX = 0.0 ! ! A33 A(11,17,19) 109.3527 -DE/DX = 0.0 ! ! A34 A(14,17,18) 109.364 -DE/DX = 0.0 ! ! A35 A(14,17,19) 109.3527 -DE/DX = 0.0 ! ! A36 A(18,17,19) 118.869 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0012 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.0013 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9944 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0058 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.9955 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9955 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0012 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 180.0023 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -180.0013 -DE/DX = 0.0 ! ! D12 D(8,2,3,14) 0.0022 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0032 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) -180.0032 -DE/DX = 0.0 ! ! D16 D(14,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,14,15) 57.976 -DE/DX = 0.0 ! ! D18 D(2,3,14,16) -57.9912 -DE/DX = 0.0 ! ! D19 D(2,3,14,17) -180.0019 -DE/DX = 0.0 ! ! D20 D(4,3,14,15) -122.0206 -DE/DX = 0.0 ! ! D21 D(4,3,14,16) 122.0121 -DE/DX = 0.0 ! ! D22 D(4,3,14,17) 0.0014 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0012 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 180.0013 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -180.0023 -DE/DX = 0.0 ! ! D26 D(11,4,5,9) -0.0022 -DE/DX = 0.0 ! ! D27 D(3,4,11,12) -122.0121 -DE/DX = 0.0 ! ! D28 D(3,4,11,13) 122.0206 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) -0.0014 -DE/DX = 0.0 ! ! D30 D(5,4,11,12) 57.9912 -DE/DX = 0.0 ! ! D31 D(5,4,11,13) -57.976 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) 180.0019 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0012 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.9944 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -180.0013 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.0058 -DE/DX = 0.0 ! ! D37 D(4,11,17,14) 0.002 -DE/DX = 0.0 ! ! D38 D(4,11,17,18) 114.1365 -DE/DX = 0.0 ! ! D39 D(4,11,17,19) -114.1164 -DE/DX = 0.0 ! ! D40 D(12,11,17,14) 121.5701 -DE/DX = 0.0 ! ! D41 D(12,11,17,18) -124.2954 -DE/DX = 0.0 ! ! D42 D(12,11,17,19) 7.4517 -DE/DX = 0.0 ! ! D43 D(13,11,17,14) -121.5641 -DE/DX = 0.0 ! ! D44 D(13,11,17,18) -7.4295 -DE/DX = 0.0 ! ! D45 D(13,11,17,19) 124.3176 -DE/DX = 0.0 ! ! D46 D(3,14,17,11) -0.002 -DE/DX = 0.0 ! ! D47 D(3,14,17,18) -114.1365 -DE/DX = 0.0 ! ! D48 D(3,14,17,19) 114.1164 -DE/DX = 0.0 ! ! D49 D(15,14,17,11) 121.5641 -DE/DX = 0.0 ! ! D50 D(15,14,17,18) 7.4295 -DE/DX = 0.0 ! ! D51 D(15,14,17,19) -124.3176 -DE/DX = 0.0 ! ! D52 D(16,14,17,11) -121.5701 -DE/DX = 0.0 ! ! D53 D(16,14,17,18) 124.2954 -DE/DX = 0.0 ! ! D54 D(16,14,17,19) -7.4517 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-125|Freq|RPM6|ZDO|C8H8O2S1|YTL14|08-Mar-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-1.6112455366,2.721871304,-0.6978930675|C,-1. 0031006521,1.6773086208,-1.4089668749|C,-0.3968602383,0.6359673331,-0. 7095939036|C,-0.3968602825,0.6359672987,0.7095939093|C,-1.00310074,1.6 773085525,1.4089668933|C,-1.6112455802,2.7218712702,0.6978930987|H,-2. 0860345944,3.5372327186,-1.2425004392|H,-1.0057657676,1.6819290677,-2. 497381586|H,-1.0057659233,1.6819289466,2.4973816045|H,-2.0860346719,3. 5372326584,1.2425004803|C,0.2805101878,-0.527405024,1.3495047647|H,-0. 408541531,-1.0833819527,2.0189121274|H,1.1039991222,-0.2024769624,2.01 89628707|C,0.2805102719,-0.5274049585,-1.3495047731|H,1.103999248,-0.2 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EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 12:27:23 2017.