Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9944. 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 16-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investiga tion\option 1 towards rest of molecule product opt1.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 S -1.60178 0.08228 -0.22356 O -1.71563 1.43432 -0.75221 O -0.62851 -0.89677 -1.21904 C 0.80091 0.84586 0.66442 C 1.43531 0.05327 -0.41839 H -0.88008 0.73017 2.06597 C -0.41988 0.16552 1.23576 C 0.67871 -1.24024 -0.70981 C 0.46184 -1.98047 0.59334 C -0.11817 -1.25846 1.56544 H 1.11667 -1.85247 -1.5234 H 0.75277 -3.01778 0.66135 H -0.3723 -1.62865 2.55113 C 2.53538 0.39646 -1.08924 H 2.96321 -0.20172 -1.88154 H 3.08575 1.30941 -0.90345 C 1.22208 2.0407 1.087 H 0.73414 2.60463 1.86821 H 2.07788 2.55195 0.66961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4562 estimate D2E/DX2 ! ! R2 R(1,3) 1.702 estimate D2E/DX2 ! ! R3 R(1,7) 1.8797 estimate D2E/DX2 ! ! R4 R(3,8) 1.4443 estimate D2E/DX2 ! ! R5 R(4,5) 1.4843 estimate D2E/DX2 ! ! R6 R(4,7) 1.5098 estimate D2E/DX2 ! ! R7 R(4,17) 1.3355 estimate D2E/DX2 ! ! R8 R(5,8) 1.5266 estimate D2E/DX2 ! ! R9 R(5,14) 1.3334 estimate D2E/DX2 ! ! R10 R(6,7) 1.1045 estimate D2E/DX2 ! ! R11 R(7,10) 1.4925 estimate D2E/DX2 ! ! R12 R(8,9) 1.5143 estimate D2E/DX2 ! ! R13 R(8,11) 1.1084 estimate D2E/DX2 ! ! R14 R(9,10) 1.3426 estimate D2E/DX2 ! ! R15 R(9,12) 1.0795 estimate D2E/DX2 ! ! R16 R(10,13) 1.0831 estimate D2E/DX2 ! ! R17 R(14,15) 1.081 estimate D2E/DX2 ! ! R18 R(14,16) 1.0821 estimate D2E/DX2 ! ! R19 R(17,18) 1.08 estimate D2E/DX2 ! ! R20 R(17,19) 1.0807 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.4981 estimate D2E/DX2 ! ! A2 A(2,1,7) 106.8514 estimate D2E/DX2 ! ! A3 A(3,1,7) 96.8921 estimate D2E/DX2 ! ! A4 A(1,3,8) 116.6237 estimate D2E/DX2 ! ! A5 A(5,4,7) 112.3971 estimate D2E/DX2 ! ! A6 A(5,4,17) 125.0137 estimate D2E/DX2 ! ! A7 A(7,4,17) 122.5745 estimate D2E/DX2 ! ! A8 A(4,5,8) 112.326 estimate D2E/DX2 ! ! A9 A(4,5,14) 125.6055 estimate D2E/DX2 ! ! A10 A(8,5,14) 122.0679 estimate D2E/DX2 ! ! A11 A(1,7,4) 103.5659 estimate D2E/DX2 ! ! A12 A(1,7,6) 110.1337 estimate D2E/DX2 ! ! A13 A(1,7,10) 104.8535 estimate D2E/DX2 ! ! A14 A(4,7,6) 113.0155 estimate D2E/DX2 ! ! A15 A(4,7,10) 110.4915 estimate D2E/DX2 ! ! A16 A(6,7,10) 113.9515 estimate D2E/DX2 ! ! A17 A(3,8,5) 108.323 estimate D2E/DX2 ! ! A18 A(3,8,9) 106.8599 estimate D2E/DX2 ! ! A19 A(3,8,11) 103.3077 estimate D2E/DX2 ! ! A20 A(5,8,9) 108.7163 estimate D2E/DX2 ! ! A21 A(5,8,11) 114.3493 estimate D2E/DX2 ! ! A22 A(9,8,11) 114.7237 estimate D2E/DX2 ! ! A23 A(8,9,10) 114.9648 estimate D2E/DX2 ! ! A24 A(8,9,12) 119.0348 estimate D2E/DX2 ! ! A25 A(10,9,12) 125.9837 estimate D2E/DX2 ! ! A26 A(7,10,9) 116.1336 estimate D2E/DX2 ! ! A27 A(7,10,13) 118.6651 estimate D2E/DX2 ! ! A28 A(9,10,13) 125.2007 estimate D2E/DX2 ! ! A29 A(5,14,15) 123.5608 estimate D2E/DX2 ! ! A30 A(5,14,16) 123.3935 estimate D2E/DX2 ! ! A31 A(15,14,16) 113.0422 estimate D2E/DX2 ! ! A32 A(4,17,18) 123.6109 estimate D2E/DX2 ! ! A33 A(4,17,19) 123.4189 estimate D2E/DX2 ! ! A34 A(18,17,19) 112.9618 estimate D2E/DX2 ! ! D1 D(2,1,3,8) 107.8767 estimate D2E/DX2 ! ! D2 D(7,1,3,8) -3.3121 estimate D2E/DX2 ! ! D3 D(2,1,7,4) -52.9509 estimate D2E/DX2 ! ! D4 D(2,1,7,6) 68.1697 estimate D2E/DX2 ! ! D5 D(2,1,7,10) -168.8354 estimate D2E/DX2 ! ! D6 D(3,1,7,4) 62.0298 estimate D2E/DX2 ! ! D7 D(3,1,7,6) -176.8496 estimate D2E/DX2 ! ! D8 D(3,1,7,10) -53.8548 estimate D2E/DX2 ! ! D9 D(1,3,8,5) -57.4557 estimate D2E/DX2 ! ! D10 D(1,3,8,9) 59.5169 estimate D2E/DX2 ! ! D11 D(1,3,8,11) -179.0993 estimate D2E/DX2 ! ! D12 D(7,4,5,8) 1.3066 estimate D2E/DX2 ! ! D13 D(7,4,5,14) -178.9633 estimate D2E/DX2 ! ! D14 D(17,4,5,8) -177.3256 estimate D2E/DX2 ! ! D15 D(17,4,5,14) 2.4045 estimate D2E/DX2 ! ! D16 D(5,4,7,1) -62.8139 estimate D2E/DX2 ! ! D17 D(5,4,7,6) 178.0284 estimate D2E/DX2 ! ! D18 D(5,4,7,10) 49.0063 estimate D2E/DX2 ! ! D19 D(17,4,7,1) 115.8567 estimate D2E/DX2 ! ! D20 D(17,4,7,6) -3.301 estimate D2E/DX2 ! ! D21 D(17,4,7,10) -132.3231 estimate D2E/DX2 ! ! D22 D(5,4,17,18) 179.0862 estimate D2E/DX2 ! ! D23 D(5,4,17,19) 0.2092 estimate D2E/DX2 ! ! D24 D(7,4,17,18) 0.587 estimate D2E/DX2 ! ! D25 D(7,4,17,19) -178.29 estimate D2E/DX2 ! ! D26 D(4,5,8,3) 64.6455 estimate D2E/DX2 ! ! D27 D(4,5,8,9) -51.1257 estimate D2E/DX2 ! ! D28 D(4,5,8,11) 179.2289 estimate D2E/DX2 ! ! D29 D(14,5,8,3) -115.0955 estimate D2E/DX2 ! ! D30 D(14,5,8,9) 129.1333 estimate D2E/DX2 ! ! D31 D(14,5,8,11) -0.5121 estimate D2E/DX2 ! ! D32 D(4,5,14,15) -179.2534 estimate D2E/DX2 ! ! D33 D(4,5,14,16) 0.0264 estimate D2E/DX2 ! ! D34 D(8,5,14,15) 0.452 estimate D2E/DX2 ! ! D35 D(8,5,14,16) 179.7318 estimate D2E/DX2 ! ! D36 D(1,7,10,9) 60.5088 estimate D2E/DX2 ! ! D37 D(1,7,10,13) -119.7514 estimate D2E/DX2 ! ! D38 D(4,7,10,9) -50.4796 estimate D2E/DX2 ! ! D39 D(4,7,10,13) 129.2602 estimate D2E/DX2 ! ! D40 D(6,7,10,9) -178.9953 estimate D2E/DX2 ! ! D41 D(6,7,10,13) 0.7444 estimate D2E/DX2 ! ! D42 D(3,8,9,10) -63.5826 estimate D2E/DX2 ! ! D43 D(3,8,9,12) 115.0198 estimate D2E/DX2 ! ! D44 D(5,8,9,10) 53.1296 estimate D2E/DX2 ! ! D45 D(5,8,9,12) -128.2679 estimate D2E/DX2 ! ! D46 D(11,8,9,10) -177.4319 estimate D2E/DX2 ! ! D47 D(11,8,9,12) 1.1705 estimate D2E/DX2 ! ! D48 D(8,9,10,7) -1.9021 estimate D2E/DX2 ! ! D49 D(8,9,10,13) 178.3774 estimate D2E/DX2 ! ! D50 D(12,9,10,7) 179.6081 estimate D2E/DX2 ! ! D51 D(12,9,10,13) -0.1125 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 16 0 -1.601776 0.082284 -0.223558 2 8 0 -1.715626 1.434317 -0.752213 3 8 0 -0.628514 -0.896773 -1.219039 4 6 0 0.800907 0.845858 0.664422 5 6 0 1.435309 0.053270 -0.418391 6 1 0 -0.880076 0.730167 2.065966 7 6 0 -0.419875 0.165522 1.235758 8 6 0 0.678705 -1.240237 -0.709810 9 6 0 0.461840 -1.980466 0.593341 10 6 0 -0.118171 -1.258461 1.565444 11 1 0 1.116672 -1.852468 -1.523395 12 1 0 0.752774 -3.017776 0.661349 13 1 0 -0.372295 -1.628650 2.551129 14 6 0 2.535382 0.396464 -1.089240 15 1 0 2.963208 -0.201722 -1.881544 16 1 0 3.085754 1.309409 -0.903447 17 6 0 1.222084 2.040701 1.087000 18 1 0 0.734140 2.604629 1.868207 19 1 0 2.077878 2.551952 0.669611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456170 0.000000 3 O 1.701991 2.614138 0.000000 4 C 2.672908 2.947215 2.937249 0.000000 5 C 3.043466 3.456461 2.408938 1.484300 0.000000 6 H 2.486468 3.022599 3.674435 2.191669 3.462835 7 C 1.879740 2.690881 2.682914 1.509831 2.488075 8 C 2.680690 3.589966 1.444335 2.501048 1.526609 9 C 3.029979 4.267624 2.376549 2.847477 2.471300 10 C 2.683134 3.895440 2.853877 2.466719 2.840694 11 H 3.580894 4.406766 2.012873 3.488153 2.225848 12 H 3.992160 5.283208 3.153168 3.863935 3.326111 13 H 3.483936 4.700891 3.849085 3.325546 3.861908 14 C 4.238418 4.388826 3.420460 2.507128 1.333410 15 H 4.865044 5.083650 3.717859 3.500702 2.130801 16 H 4.892956 4.805385 4.331584 2.809558 2.130055 17 C 3.677927 3.518600 4.167887 1.335519 2.502309 18 H 4.024203 3.773272 4.862893 2.132330 3.497085 19 H 4.520715 4.202543 4.773391 2.131065 2.800010 6 7 8 9 10 6 H 0.000000 7 C 1.104470 0.000000 8 C 3.743958 2.639748 0.000000 9 C 3.364059 2.407361 1.514322 0.000000 10 C 2.187616 1.492463 2.410835 1.342642 0.000000 11 H 4.851857 3.747824 1.108405 2.219405 3.379143 12 H 4.322757 3.440703 2.246154 1.079481 2.161278 13 H 2.461147 2.225201 3.448070 2.156963 1.083141 14 C 4.661763 3.767293 2.503998 3.574976 4.102130 15 H 5.587673 4.614942 2.769554 3.942820 4.742712 16 H 4.988060 4.263110 3.511705 4.466383 4.791087 17 C 2.663635 2.496889 3.779992 4.122069 3.593002 18 H 2.481614 2.771459 4.629497 4.766815 3.967564 19 H 3.744089 3.500620 4.270970 4.812505 4.488251 11 12 13 14 15 11 H 0.000000 12 H 2.502693 0.000000 13 H 4.343830 2.601292 0.000000 14 C 2.694239 4.230755 5.080153 0.000000 15 H 2.502584 4.391182 5.728027 1.081021 0.000000 16 H 3.776120 5.159061 5.703016 1.082080 1.804220 17 C 4.688501 5.098002 4.260265 3.027257 4.107582 18 H 5.613823 5.750504 4.428457 4.106940 5.187001 19 H 5.013193 5.725193 5.198162 2.819396 3.856802 16 17 18 19 16 H 0.000000 17 C 2.823107 0.000000 18 H 3.858724 1.079995 0.000000 19 H 2.243711 1.080729 1.801399 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.629456 0.235721 -0.305671 2 8 0 -1.573423 1.508019 -1.011752 3 8 0 -0.762130 -0.974194 -1.130671 4 6 0 0.831251 0.830709 0.551856 5 6 0 1.385712 -0.168508 -0.395396 6 1 0 -0.875234 1.099484 1.900590 7 6 0 -0.471041 0.378745 1.167774 8 6 0 0.486371 -1.393818 -0.537996 9 6 0 0.161234 -1.921385 0.843717 10 6 0 -0.345696 -1.012839 1.692395 11 1 0 0.862573 -2.156585 -1.248785 12 1 0 0.326119 -2.966527 1.057659 13 1 0 -0.658610 -1.214819 2.709490 14 6 0 2.529944 -0.047892 -1.069314 15 1 0 2.897378 -0.792797 -1.761208 16 1 0 3.181279 0.812352 -0.987835 17 6 0 1.383658 2.015217 0.826444 18 1 0 0.952671 2.731824 1.509901 19 1 0 2.300943 2.363551 0.373425 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576594 1.1253253 0.9671531 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8844287286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323419266943E-01 A.U. after 20 cycles NFock= 19 Conv=0.38D-08 -V/T= 0.9991 ********************************************************************** 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 -- -1.17310 -1.11249 -1.03866 -1.01192 -0.98366 Alpha occ. eigenvalues -- -0.90293 -0.86563 -0.79889 -0.78177 -0.71125 Alpha occ. eigenvalues -- -0.64582 -0.63742 -0.61283 -0.59757 -0.55685 Alpha occ. eigenvalues -- -0.54789 -0.52791 -0.51898 -0.50475 -0.49407 Alpha occ. eigenvalues -- -0.47268 -0.46696 -0.45283 -0.43321 -0.40932 Alpha occ. eigenvalues -- -0.39734 -0.38783 -0.35994 -0.32181 Alpha virt. eigenvalues -- -0.00908 -0.00155 0.01774 0.03464 0.04152 Alpha virt. eigenvalues -- 0.06344 0.11392 0.11639 0.12711 0.13555 Alpha virt. eigenvalues -- 0.13611 0.14838 0.18335 0.18890 0.20156 Alpha virt. eigenvalues -- 0.20272 0.20394 0.20427 0.20697 0.20976 Alpha virt. eigenvalues -- 0.21186 0.21357 0.22128 0.22396 0.22813 Alpha virt. eigenvalues -- 0.23212 0.23523 0.26752 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.822895 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.652836 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.572442 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.914789 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.045726 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821062 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.413708 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.843556 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.250504 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.095516 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851041 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835788 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850359 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.313049 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843089 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839246 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.357869 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839194 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.837332 Mulliken charges: 1 1 S 1.177105 2 O -0.652836 3 O -0.572442 4 C 0.085211 5 C -0.045726 6 H 0.178938 7 C -0.413708 8 C 0.156444 9 C -0.250504 10 C -0.095516 11 H 0.148959 12 H 0.164212 13 H 0.149641 14 C -0.313049 15 H 0.156911 16 H 0.160754 17 C -0.357869 18 H 0.160806 19 H 0.162668 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.177105 2 O -0.652836 3 O -0.572442 4 C 0.085211 5 C -0.045726 7 C -0.234770 8 C 0.305403 9 C -0.086292 10 C 0.054124 14 C 0.004617 17 C -0.034394 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7528 Y= -1.5055 Z= 3.4667 Tot= 3.8538 N-N= 3.528844287286D+02 E-N=-6.338436300929D+02 KE=-3.453728912192D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000151180 0.000097747 0.000008225 2 8 -0.000089335 -0.000270093 -0.000155092 3 8 -0.000069905 -0.000060645 0.000046318 4 6 0.000095511 0.000228938 0.000067075 5 6 0.000089500 0.000111052 -0.000091043 6 1 -0.000000368 0.000004416 -0.000004416 7 6 -0.000001228 0.000055768 -0.000031939 8 6 -0.000050267 0.000052693 -0.000035380 9 6 0.000053452 0.000075545 -0.000034682 10 6 0.000051646 0.000066701 -0.000013911 11 1 -0.000010057 0.000010770 -0.000000015 12 1 0.000006959 0.000019208 -0.000004856 13 1 0.000012447 0.000014420 -0.000013178 14 6 -0.000049316 -0.000032561 0.000111841 15 1 -0.000001503 -0.000000227 0.000011114 16 1 -0.000023015 -0.000040335 0.000010460 17 6 0.000109324 -0.000254503 0.000114093 18 1 0.000026729 -0.000044142 -0.000006876 19 1 0.000000607 -0.000034752 0.000022262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270093 RMS 0.000082119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000350856 RMS 0.000103928 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 --- 0.00859 0.01180 0.01251 0.01289 0.01765 Eigenvalues --- 0.01912 0.02063 0.02942 0.02943 0.02970 Eigenvalues --- 0.02970 0.04927 0.05167 0.05389 0.06954 Eigenvalues --- 0.08017 0.08268 0.10585 0.11366 0.12624 Eigenvalues --- 0.14126 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18131 0.20708 0.21642 Eigenvalues --- 0.24989 0.25000 0.28277 0.28594 0.29763 Eigenvalues --- 0.31002 0.31956 0.32769 0.33193 0.33870 Eigenvalues --- 0.35618 0.35744 0.35871 0.35906 0.35995 Eigenvalues --- 0.36057 0.37370 0.51696 0.58221 0.58708 Eigenvalues --- 0.93236 RFO step: Lambda=-1.82376188D-05 EMin= 8.59070675D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00624355 RMS(Int)= 0.00001473 Iteration 2 RMS(Cart)= 0.00002458 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75176 -0.00019 0.00000 -0.00020 -0.00020 2.75156 R2 3.21630 -0.00001 0.00000 -0.00035 -0.00035 3.21595 R3 3.55219 0.00028 0.00000 0.00140 0.00140 3.55359 R4 2.72940 0.00003 0.00000 -0.00013 -0.00013 2.72927 R5 2.80492 -0.00003 0.00000 -0.00012 -0.00012 2.80480 R6 2.85317 0.00005 0.00000 0.00011 0.00012 2.85328 R7 2.52377 -0.00021 0.00000 -0.00037 -0.00037 2.52340 R8 2.88487 0.00004 0.00000 0.00016 0.00016 2.88503 R9 2.51978 -0.00015 0.00000 -0.00025 -0.00025 2.51953 R10 2.08715 0.00000 0.00000 0.00000 0.00000 2.08714 R11 2.82035 -0.00009 0.00000 -0.00025 -0.00025 2.82010 R12 2.86165 -0.00013 0.00000 -0.00011 -0.00012 2.86154 R13 2.09458 -0.00001 0.00000 -0.00003 -0.00003 2.09455 R14 2.53723 -0.00007 0.00000 0.00009 0.00009 2.53731 R15 2.03992 -0.00002 0.00000 -0.00005 -0.00005 2.03988 R16 2.04684 -0.00002 0.00000 -0.00006 -0.00006 2.04678 R17 2.04283 -0.00001 0.00000 -0.00002 -0.00002 2.04281 R18 2.04483 -0.00004 0.00000 -0.00012 -0.00012 2.04471 R19 2.04089 -0.00004 0.00000 -0.00011 -0.00011 2.04078 R20 2.04228 -0.00002 0.00000 -0.00007 -0.00007 2.04221 A1 1.94601 -0.00016 0.00000 -0.00087 -0.00087 1.94514 A2 1.86491 0.00035 0.00000 0.00248 0.00248 1.86739 A3 1.69109 -0.00008 0.00000 -0.00002 -0.00002 1.69107 A4 2.03547 0.00006 0.00000 -0.00009 -0.00009 2.03537 A5 1.96170 -0.00001 0.00000 -0.00007 -0.00008 1.96162 A6 2.18190 -0.00003 0.00000 -0.00002 -0.00003 2.18187 A7 2.13933 0.00004 0.00000 0.00025 0.00025 2.13957 A8 1.96046 0.00001 0.00000 0.00009 0.00009 1.96055 A9 2.19223 -0.00002 0.00000 -0.00010 -0.00011 2.19212 A10 2.13049 0.00001 0.00000 0.00004 0.00003 2.13052 A11 1.80757 0.00031 0.00000 0.00358 0.00357 1.81114 A12 1.92220 0.00002 0.00000 0.00032 0.00032 1.92252 A13 1.83004 -0.00014 0.00000 -0.00088 -0.00088 1.82916 A14 1.97249 -0.00003 0.00000 -0.00005 -0.00006 1.97244 A15 1.92844 -0.00017 0.00000 -0.00235 -0.00235 1.92609 A16 1.98883 0.00003 0.00000 -0.00026 -0.00026 1.98857 A17 1.89059 0.00028 0.00000 0.00159 0.00159 1.89218 A18 1.86506 -0.00012 0.00000 -0.00039 -0.00038 1.86467 A19 1.80306 -0.00003 0.00000 -0.00017 -0.00017 1.80289 A20 1.89746 -0.00014 0.00000 -0.00078 -0.00078 1.89668 A21 1.99577 0.00000 0.00000 -0.00008 -0.00008 1.99570 A22 2.00231 0.00003 0.00000 -0.00001 -0.00002 2.00229 A23 2.00651 0.00002 0.00000 0.00012 0.00011 2.00663 A24 2.07755 -0.00002 0.00000 -0.00011 -0.00011 2.07744 A25 2.19883 0.00000 0.00000 -0.00002 -0.00002 2.19881 A26 2.02691 0.00004 0.00000 -0.00017 -0.00017 2.02674 A27 2.07110 -0.00002 0.00000 0.00005 0.00005 2.07115 A28 2.18517 -0.00001 0.00000 0.00012 0.00012 2.18528 A29 2.15654 0.00001 0.00000 0.00003 0.00003 2.15658 A30 2.15362 -0.00002 0.00000 -0.00009 -0.00009 2.15353 A31 1.97296 0.00001 0.00000 0.00007 0.00007 1.97303 A32 2.15742 -0.00001 0.00000 -0.00005 -0.00005 2.15737 A33 2.15407 -0.00001 0.00000 -0.00004 -0.00004 2.15403 A34 1.97156 0.00002 0.00000 0.00012 0.00012 1.97167 D1 1.88280 0.00030 0.00000 0.00183 0.00183 1.88463 D2 -0.05781 -0.00001 0.00000 -0.00067 -0.00067 -0.05848 D3 -0.92417 -0.00005 0.00000 -0.00136 -0.00136 -0.92553 D4 1.18979 0.00010 0.00000 0.00079 0.00079 1.19058 D5 -2.94673 0.00007 0.00000 0.00012 0.00012 -2.94662 D6 1.08262 -0.00015 0.00000 -0.00163 -0.00163 1.08099 D7 -3.08661 0.00000 0.00000 0.00053 0.00053 -3.08608 D8 -0.93994 -0.00003 0.00000 -0.00015 -0.00015 -0.94009 D9 -1.00279 0.00015 0.00000 0.00109 0.00109 -1.00170 D10 1.03877 0.00006 0.00000 0.00078 0.00079 1.03955 D11 -3.12587 0.00002 0.00000 0.00050 0.00050 -3.12537 D12 0.02280 -0.00008 0.00000 -0.00574 -0.00574 0.01706 D13 -3.12350 -0.00003 0.00000 0.00050 0.00050 -3.12300 D14 -3.09492 -0.00012 0.00000 -0.01354 -0.01354 -3.10845 D15 0.04197 -0.00007 0.00000 -0.00730 -0.00729 0.03467 D16 -1.09631 0.00022 0.00000 0.00571 0.00571 -1.09060 D17 3.10718 0.00002 0.00000 0.00313 0.00313 3.11031 D18 0.85532 0.00014 0.00000 0.00552 0.00552 0.86084 D19 2.02208 0.00025 0.00000 0.01328 0.01328 2.03537 D20 -0.05761 0.00006 0.00000 0.01070 0.01070 -0.04691 D21 -2.30947 0.00018 0.00000 0.01310 0.01309 -2.29638 D22 3.12564 0.00005 0.00000 0.00515 0.00515 3.13079 D23 0.00365 -0.00001 0.00000 0.00339 0.00339 0.00704 D24 0.01024 0.00000 0.00000 -0.00340 -0.00340 0.00684 D25 -3.11175 -0.00005 0.00000 -0.00516 -0.00516 -3.11691 D26 1.12828 -0.00011 0.00000 0.00276 0.00276 1.13104 D27 -0.89231 -0.00004 0.00000 0.00278 0.00278 -0.88954 D28 3.12813 0.00004 0.00000 0.00353 0.00353 3.13167 D29 -2.00880 -0.00016 0.00000 -0.00323 -0.00323 -2.01202 D30 2.25380 -0.00009 0.00000 -0.00321 -0.00321 2.25059 D31 -0.00894 0.00000 0.00000 -0.00246 -0.00246 -0.01139 D32 -3.12856 -0.00003 0.00000 -0.00360 -0.00360 -3.13216 D33 0.00046 -0.00001 0.00000 -0.00302 -0.00302 -0.00256 D34 0.00789 0.00002 0.00000 0.00322 0.00322 0.01110 D35 3.13691 0.00004 0.00000 0.00379 0.00379 3.14070 D36 1.05608 0.00009 0.00000 0.00115 0.00115 1.05723 D37 -2.09006 0.00008 0.00000 0.00015 0.00015 -2.08991 D38 -0.88103 -0.00012 0.00000 -0.00151 -0.00151 -0.88255 D39 2.25602 -0.00013 0.00000 -0.00252 -0.00251 2.25350 D40 -3.12406 0.00003 0.00000 0.00081 0.00081 -3.12325 D41 0.01299 0.00003 0.00000 -0.00020 -0.00020 0.01280 D42 -1.10973 -0.00008 0.00000 0.00015 0.00015 -1.10958 D43 2.00747 -0.00009 0.00000 -0.00045 -0.00045 2.00702 D44 0.92729 0.00011 0.00000 0.00141 0.00141 0.92870 D45 -2.23870 0.00010 0.00000 0.00081 0.00081 -2.23789 D46 -3.09677 0.00001 0.00000 0.00061 0.00061 -3.09616 D47 0.02043 0.00000 0.00000 0.00001 0.00001 0.02044 D48 -0.03320 -0.00002 0.00000 -0.00145 -0.00145 -0.03465 D49 3.11327 -0.00001 0.00000 -0.00037 -0.00037 3.11290 D50 3.13475 -0.00001 0.00000 -0.00080 -0.00080 3.13395 D51 -0.00196 0.00000 0.00000 0.00028 0.00028 -0.00169 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.019054 0.001800 NO RMS Displacement 0.006243 0.001200 NO Predicted change in Energy=-9.129987D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.605752 0.077626 -0.226528 2 8 0 -1.725408 1.426413 -0.761857 3 8 0 -0.630677 -0.901784 -1.219567 4 6 0 0.799365 0.847649 0.662393 5 6 0 1.432331 0.056025 -0.421878 6 1 0 -0.883738 0.733731 2.061558 7 6 0 -0.422687 0.168306 1.232355 8 6 0 0.677981 -1.239544 -0.710409 9 6 0 0.463950 -1.976869 0.594785 10 6 0 -0.118083 -1.254179 1.565231 11 1 0 1.117083 -1.852749 -1.522626 12 1 0 0.757774 -3.013175 0.665243 13 1 0 -0.370971 -1.622563 2.551877 14 6 0 2.533237 0.398345 -1.091542 15 1 0 2.961910 -0.200551 -1.882834 16 1 0 3.083827 1.311001 -0.905357 17 6 0 1.227658 2.036900 1.092906 18 1 0 0.743341 2.598234 1.878146 19 1 0 2.087180 2.545203 0.679694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456064 0.000000 3 O 1.701806 2.613127 0.000000 4 C 2.677257 2.956000 2.940631 0.000000 5 C 3.044434 3.459027 2.410333 1.484237 0.000000 6 H 2.487391 3.026532 3.674879 2.191683 3.462790 7 C 1.880481 2.693845 2.683333 1.509892 2.488008 8 C 2.680395 3.589743 1.444268 2.501139 1.526693 9 C 3.029715 4.268032 2.376108 2.845167 2.470632 10 C 2.682772 3.896718 2.853425 2.464652 2.840602 11 H 3.580510 4.405840 2.012671 3.488181 2.225858 12 H 3.991812 5.283252 3.152503 3.861049 3.325183 13 H 3.483513 4.702296 3.848475 3.322918 3.861706 14 C 4.240560 4.393367 3.423022 2.506886 1.333277 15 H 4.866649 5.086704 3.719991 3.500501 2.130689 16 H 4.896344 4.812760 4.335054 2.809147 2.129826 17 C 3.688885 3.540260 4.175739 1.335325 2.502065 18 H 4.037493 3.799671 4.871743 2.132074 3.496805 19 H 4.532982 4.226771 4.782851 2.130835 2.799696 6 7 8 9 10 6 H 0.000000 7 C 1.104469 0.000000 8 C 3.743873 2.639668 0.000000 9 C 3.363784 2.407156 1.514261 0.000000 10 C 2.187317 1.492332 2.410906 1.342687 0.000000 11 H 4.851756 3.747729 1.108389 2.219328 3.379169 12 H 4.322449 3.440483 2.246007 1.079456 2.161289 13 H 2.460785 2.225090 3.448117 2.157043 1.083111 14 C 4.661571 3.767082 2.503981 3.573134 4.101070 15 H 5.587497 4.614754 2.769552 3.941282 4.741902 16 H 4.987725 4.262770 3.511607 4.463662 4.789174 17 C 2.663555 2.496943 3.780102 4.116031 3.586824 18 H 2.481410 2.771500 4.629625 4.759899 3.959931 19 H 3.743973 3.500644 4.271129 4.805333 4.481369 11 12 13 14 15 11 H 0.000000 12 H 2.502491 0.000000 13 H 4.343831 2.601395 0.000000 14 C 2.694207 4.228123 5.078681 0.000000 15 H 2.502577 4.388822 5.726856 1.081009 0.000000 16 H 3.776032 5.155173 5.700342 1.082015 1.804194 17 C 4.688560 5.089886 4.251574 3.026750 4.107170 18 H 5.613927 5.741015 4.417096 4.106372 5.186542 19 H 5.013311 5.715164 5.188242 2.818731 3.856276 16 17 18 19 16 H 0.000000 17 C 2.822295 0.000000 18 H 3.857815 1.079936 0.000000 19 H 2.242531 1.080693 1.801390 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.632493 0.238343 -0.299533 2 8 0 -1.580295 1.503971 -1.017574 3 8 0 -0.773033 -0.979178 -1.121187 4 6 0 0.838306 0.831911 0.543402 5 6 0 1.382234 -0.172867 -0.403975 6 1 0 -0.862081 1.115764 1.896763 7 6 0 -0.464064 0.389398 1.166129 8 6 0 0.478611 -1.396558 -0.533744 9 6 0 0.161106 -1.914036 0.853481 10 6 0 -0.339388 -0.998957 1.699025 11 1 0 0.848812 -2.164906 -1.241642 12 1 0 0.325284 -2.958026 1.073383 13 1 0 -0.646718 -1.193481 2.719240 14 6 0 2.524343 -0.061077 -1.082737 15 1 0 2.885702 -0.811201 -1.772168 16 1 0 3.180139 0.796276 -1.007680 17 6 0 1.403713 2.009795 0.819075 18 1 0 0.982612 2.728795 1.506078 19 1 0 2.323594 2.349291 0.364699 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3591000 1.1216851 0.9666175 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8239497164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule product opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.002583 -0.002502 0.001706 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323532482261E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008213 0.000156698 0.000240612 2 8 0.000047810 -0.000242290 -0.000013511 3 8 0.000073488 -0.000002649 0.000021202 4 6 -0.000048853 0.000004016 0.000074494 5 6 0.000010332 -0.000119789 0.000075904 6 1 -0.000055667 0.000040617 -0.000085890 7 6 -0.000147099 0.000217299 -0.000249076 8 6 -0.000061418 0.000086915 -0.000122149 9 6 -0.000034309 -0.000037850 0.000048382 10 6 0.000098948 -0.000117177 0.000000207 11 1 0.000005008 0.000011015 -0.000020421 12 1 0.000009277 0.000000438 0.000005991 13 1 0.000000912 -0.000010670 -0.000008211 14 6 0.000034760 0.000002429 -0.000017808 15 1 -0.000011251 0.000011174 -0.000026918 16 1 -0.000019132 0.000021526 -0.000029490 17 6 0.000122223 -0.000054077 0.000155027 18 1 -0.000014942 0.000013947 -0.000030431 19 1 -0.000018301 0.000018425 -0.000017916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249076 RMS 0.000086325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000223400 RMS 0.000051191 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= -1.13D-05 DEPred=-9.13D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.23D-02 DXNew= 5.0454D-01 9.6879D-02 Trust test= 1.24D+00 RLast= 3.23D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00629 0.01205 0.01258 0.01297 0.01767 Eigenvalues --- 0.01907 0.02068 0.02942 0.02956 0.02970 Eigenvalues --- 0.03059 0.04955 0.05273 0.05362 0.07036 Eigenvalues --- 0.07710 0.08237 0.10415 0.11295 0.12086 Eigenvalues --- 0.13433 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.18321 0.20707 0.22695 Eigenvalues --- 0.24997 0.25029 0.28310 0.28586 0.29781 Eigenvalues --- 0.31331 0.32100 0.32773 0.33196 0.34126 Eigenvalues --- 0.35617 0.35752 0.35874 0.35909 0.35994 Eigenvalues --- 0.36059 0.37470 0.51661 0.58382 0.58972 Eigenvalues --- 0.93077 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.27763116D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32011 -0.32011 Iteration 1 RMS(Cart)= 0.00507513 RMS(Int)= 0.00000668 Iteration 2 RMS(Cart)= 0.00001115 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75156 -0.00022 -0.00006 -0.00030 -0.00036 2.75120 R2 3.21595 0.00003 -0.00011 -0.00009 -0.00020 3.21574 R3 3.55359 -0.00018 0.00045 -0.00119 -0.00075 3.55285 R4 2.72927 -0.00008 -0.00004 -0.00041 -0.00045 2.72882 R5 2.80480 0.00006 -0.00004 0.00027 0.00023 2.80503 R6 2.85328 -0.00004 0.00004 -0.00023 -0.00020 2.85309 R7 2.52340 0.00004 -0.00012 0.00013 0.00001 2.52341 R8 2.88503 -0.00002 0.00005 -0.00003 0.00002 2.88505 R9 2.51953 0.00005 -0.00008 0.00013 0.00005 2.51958 R10 2.08714 -0.00002 0.00000 -0.00008 -0.00008 2.08706 R11 2.82010 0.00015 -0.00008 0.00064 0.00056 2.82066 R12 2.86154 0.00003 -0.00004 0.00031 0.00027 2.86181 R13 2.09455 0.00001 -0.00001 0.00005 0.00004 2.09459 R14 2.53731 -0.00003 0.00003 0.00004 0.00006 2.53738 R15 2.03988 0.00000 -0.00001 0.00001 0.00000 2.03988 R16 2.04678 0.00000 -0.00002 -0.00001 -0.00003 2.04676 R17 2.04281 0.00001 -0.00001 0.00004 0.00003 2.04284 R18 2.04471 0.00000 -0.00004 0.00002 -0.00002 2.04470 R19 2.04078 -0.00001 -0.00004 -0.00002 -0.00006 2.04073 R20 2.04221 0.00000 -0.00002 0.00001 -0.00001 2.04220 A1 1.94514 -0.00011 -0.00028 -0.00120 -0.00148 1.94366 A2 1.86739 0.00006 0.00079 0.00037 0.00117 1.86855 A3 1.69107 0.00002 -0.00001 0.00024 0.00023 1.69129 A4 2.03537 0.00002 -0.00003 -0.00004 -0.00007 2.03530 A5 1.96162 -0.00002 -0.00003 -0.00017 -0.00021 1.96141 A6 2.18187 0.00002 -0.00001 0.00014 0.00013 2.18200 A7 2.13957 0.00000 0.00008 0.00005 0.00012 2.13970 A8 1.96055 0.00002 0.00003 0.00021 0.00023 1.96078 A9 2.19212 0.00000 -0.00003 -0.00003 -0.00006 2.19206 A10 2.13052 -0.00002 0.00001 -0.00018 -0.00017 2.13035 A11 1.81114 0.00013 0.00114 0.00160 0.00274 1.81388 A12 1.92252 -0.00004 0.00010 -0.00099 -0.00089 1.92163 A13 1.82916 -0.00006 -0.00028 -0.00017 -0.00044 1.82871 A14 1.97244 -0.00002 -0.00002 0.00001 -0.00001 1.97243 A15 1.92609 -0.00007 -0.00075 -0.00115 -0.00191 1.92419 A16 1.98857 0.00006 -0.00008 0.00076 0.00068 1.98924 A17 1.89218 0.00006 0.00051 0.00008 0.00059 1.89277 A18 1.86467 -0.00005 -0.00012 -0.00037 -0.00049 1.86418 A19 1.80289 0.00001 -0.00006 -0.00012 -0.00018 1.80271 A20 1.89668 -0.00003 -0.00025 0.00007 -0.00018 1.89650 A21 1.99570 -0.00001 -0.00002 -0.00005 -0.00007 1.99562 A22 2.00229 0.00002 0.00000 0.00034 0.00033 2.00263 A23 2.00663 -0.00002 0.00004 -0.00009 -0.00006 2.00657 A24 2.07744 0.00001 -0.00004 0.00007 0.00003 2.07747 A25 2.19881 0.00001 -0.00001 0.00002 0.00001 2.19883 A26 2.02674 0.00002 -0.00006 -0.00002 -0.00008 2.02666 A27 2.07115 0.00000 0.00002 0.00011 0.00013 2.07128 A28 2.18528 -0.00002 0.00004 -0.00009 -0.00005 2.18523 A29 2.15658 0.00000 0.00001 0.00000 0.00001 2.15659 A30 2.15353 0.00000 -0.00003 0.00002 -0.00001 2.15352 A31 1.97303 0.00000 0.00002 -0.00005 -0.00003 1.97300 A32 2.15737 0.00000 -0.00002 0.00000 -0.00002 2.15734 A33 2.15403 0.00000 -0.00001 0.00003 0.00002 2.15405 A34 1.97167 -0.00001 0.00004 -0.00007 -0.00003 1.97164 D1 1.88463 0.00007 0.00058 -0.00075 -0.00017 1.88446 D2 -0.05848 0.00003 -0.00021 -0.00094 -0.00115 -0.05963 D3 -0.92553 0.00002 -0.00044 0.00086 0.00042 -0.92511 D4 1.19058 0.00006 0.00025 0.00128 0.00154 1.19211 D5 -2.94662 0.00007 0.00004 0.00155 0.00158 -2.94503 D6 1.08099 -0.00007 -0.00052 -0.00024 -0.00077 1.08022 D7 -3.08608 -0.00004 0.00017 0.00018 0.00035 -3.08573 D8 -0.94009 -0.00002 -0.00005 0.00045 0.00040 -0.93970 D9 -1.00170 0.00005 0.00035 0.00097 0.00132 -1.00038 D10 1.03955 0.00002 0.00025 0.00090 0.00115 1.04070 D11 -3.12537 0.00002 0.00016 0.00105 0.00121 -3.12415 D12 0.01706 -0.00005 -0.00184 -0.00391 -0.00575 0.01131 D13 -3.12300 -0.00009 0.00016 -0.00646 -0.00630 -3.12930 D14 -3.10845 -0.00003 -0.00433 -0.00476 -0.00909 -3.11754 D15 0.03467 -0.00007 -0.00234 -0.00731 -0.00965 0.02502 D16 -1.09060 0.00009 0.00183 0.00319 0.00502 -1.08558 D17 3.11031 0.00007 0.00100 0.00338 0.00438 3.11469 D18 0.86084 0.00006 0.00177 0.00332 0.00508 0.86593 D19 2.03537 0.00007 0.00425 0.00401 0.00827 2.04363 D20 -0.04691 0.00005 0.00343 0.00421 0.00763 -0.03928 D21 -2.29638 0.00004 0.00419 0.00414 0.00833 -2.28805 D22 3.13079 -0.00004 0.00165 -0.00096 0.00068 3.13148 D23 0.00704 0.00001 0.00108 0.00173 0.00281 0.00985 D24 0.00684 -0.00002 -0.00109 -0.00189 -0.00298 0.00386 D25 -3.11691 0.00004 -0.00165 0.00080 -0.00085 -3.11776 D26 1.13104 -0.00006 0.00088 0.00188 0.00276 1.13380 D27 -0.88954 -0.00003 0.00089 0.00224 0.00312 -0.88641 D28 3.13167 -0.00002 0.00113 0.00175 0.00288 3.13455 D29 -2.01202 -0.00003 -0.00103 0.00433 0.00330 -2.00873 D30 2.25059 0.00001 -0.00103 0.00469 0.00366 2.25425 D31 -0.01139 0.00002 -0.00079 0.00420 0.00342 -0.00798 D32 -3.13216 0.00005 -0.00115 0.00254 0.00138 -3.13077 D33 -0.00256 -0.00001 -0.00097 -0.00019 -0.00116 -0.00372 D34 0.01110 0.00000 0.00103 -0.00025 0.00078 0.01188 D35 3.14070 -0.00006 0.00121 -0.00298 -0.00177 3.13893 D36 1.05723 0.00003 0.00037 0.00043 0.00080 1.05803 D37 -2.08991 0.00005 0.00005 0.00029 0.00033 -2.08957 D38 -0.88255 -0.00006 -0.00048 -0.00083 -0.00131 -0.88386 D39 2.25350 -0.00004 -0.00080 -0.00097 -0.00178 2.25173 D40 -3.12325 -0.00002 0.00026 -0.00047 -0.00021 -3.12346 D41 0.01280 -0.00001 -0.00006 -0.00061 -0.00068 0.01212 D42 -1.10958 -0.00001 0.00005 0.00031 0.00035 -1.10922 D43 2.00702 -0.00001 -0.00014 0.00006 -0.00008 2.00694 D44 0.92870 0.00003 0.00045 0.00024 0.00069 0.92939 D45 -2.23789 0.00002 0.00026 0.00000 0.00025 -2.23763 D46 -3.09616 0.00001 0.00020 0.00051 0.00071 -3.09545 D47 0.02044 0.00000 0.00000 0.00027 0.00027 0.02071 D48 -0.03465 0.00000 -0.00046 -0.00069 -0.00115 -0.03579 D49 3.11290 -0.00001 -0.00012 -0.00053 -0.00065 3.11225 D50 3.13395 0.00001 -0.00026 -0.00042 -0.00068 3.13328 D51 -0.00169 -0.00001 0.00009 -0.00026 -0.00018 -0.00186 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.016403 0.001800 NO RMS Displacement 0.005075 0.001200 NO Predicted change in Energy=-2.867247D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.606305 0.075339 -0.229362 2 8 0 -1.726218 1.421764 -0.770028 3 8 0 -0.630086 -0.905628 -1.219552 4 6 0 0.799507 0.847727 0.662891 5 6 0 1.431469 0.056751 -0.422608 6 1 0 -0.887787 0.736993 2.057046 7 6 0 -0.424745 0.170167 1.229970 8 6 0 0.678775 -1.240164 -0.709465 9 6 0 0.464850 -1.975422 0.597078 10 6 0 -0.119342 -1.251814 1.565588 11 1 0 1.119027 -1.854062 -1.520561 12 1 0 0.760045 -3.011187 0.669700 13 1 0 -0.372983 -1.618897 2.552510 14 6 0 2.530106 0.400988 -1.095066 15 1 0 2.957410 -0.196804 -1.887951 16 1 0 3.078696 1.315330 -0.911315 17 6 0 1.232519 2.033234 1.098990 18 1 0 0.749162 2.593769 1.885350 19 1 0 2.094221 2.539935 0.688374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.455871 0.000000 3 O 1.701698 2.611576 0.000000 4 C 2.679669 2.960078 2.943056 0.000000 5 C 3.043970 3.457593 2.410664 1.484361 0.000000 6 H 2.486305 3.027247 3.674331 2.191550 3.462710 7 C 1.880086 2.694498 2.683218 1.509788 2.487852 8 C 2.680044 3.587969 1.444030 2.501445 1.526704 9 C 3.029571 4.267392 2.375603 2.843676 2.470594 10 C 2.682208 3.896816 2.852667 2.463172 2.840823 11 H 3.580114 4.403380 2.012345 3.488441 2.225832 12 H 3.991812 5.282554 3.152002 3.859121 3.325084 13 H 3.482861 4.702778 3.847506 3.321087 3.862015 14 C 4.238559 4.389069 3.421923 2.506982 1.333305 15 H 4.863381 5.079950 3.717434 3.500627 2.130732 16 H 4.894064 4.808169 4.333905 2.809178 2.129839 17 C 3.695509 3.552639 4.181129 1.335331 2.502264 18 H 4.045086 3.814726 4.877348 2.132042 3.496952 19 H 4.539864 4.239457 4.788939 2.130846 2.799951 6 7 8 9 10 6 H 0.000000 7 C 1.104425 0.000000 8 C 3.743908 2.639734 0.000000 9 C 3.364272 2.407380 1.514404 0.000000 10 C 2.188011 1.492628 2.411014 1.342721 0.000000 11 H 4.851819 3.747820 1.108409 2.219701 3.379434 12 H 4.323070 3.440733 2.246157 1.079455 2.161326 13 H 2.461854 2.225430 3.448204 2.157032 1.083096 14 C 4.661620 3.766990 2.503896 3.574347 4.102488 15 H 5.587533 4.614659 2.769406 3.943565 4.744089 16 H 4.987848 4.262699 3.511540 4.465029 4.790900 17 C 2.663421 2.496938 3.780512 4.112244 3.582845 18 H 2.481270 2.771539 4.630018 4.755837 3.955383 19 H 3.743827 3.500617 4.271603 4.801211 4.477357 11 12 13 14 15 11 H 0.000000 12 H 2.503008 0.000000 13 H 4.344111 2.601384 0.000000 14 C 2.693964 4.229711 5.080617 0.000000 15 H 2.502226 4.392123 5.729883 1.081023 0.000000 16 H 3.775782 5.156986 5.702794 1.082006 1.804184 17 C 4.688923 5.084654 4.245988 3.026853 4.107327 18 H 5.614288 5.735282 4.410313 4.106450 5.186662 19 H 5.013742 5.709232 5.182468 2.818820 3.856460 16 17 18 19 16 H 0.000000 17 C 2.822247 0.000000 18 H 3.857780 1.079906 0.000000 19 H 2.242287 1.080686 1.801342 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.632544 0.245014 -0.297290 2 8 0 -1.575897 1.506041 -1.022661 3 8 0 -0.781006 -0.979873 -1.116015 4 6 0 0.844652 0.829303 0.541000 5 6 0 1.379670 -0.179487 -0.407379 6 1 0 -0.854254 1.127719 1.892872 7 6 0 -0.460368 0.396595 1.164814 8 6 0 0.470520 -1.399759 -0.530696 9 6 0 0.154271 -1.910867 0.859332 10 6 0 -0.340986 -0.990701 1.702491 11 1 0 0.835687 -2.172014 -1.236985 12 1 0 0.314767 -2.954684 1.082739 13 1 0 -0.647225 -1.180354 2.723934 14 6 0 2.518568 -0.073332 -1.092468 15 1 0 2.872793 -0.825585 -1.783301 16 1 0 3.177465 0.782131 -1.023366 17 6 0 1.421351 2.001096 0.819260 18 1 0 1.006846 2.722832 1.507358 19 1 0 2.343784 2.333304 0.364687 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3590579 1.1201670 0.9672169 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8102593411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule product opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001225 -0.001105 0.002485 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323569240460E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009838 0.000079181 0.000234895 2 8 0.000045959 -0.000041041 -0.000004471 3 8 0.000063520 0.000001606 -0.000076698 4 6 0.000046435 -0.000009086 0.000024072 5 6 -0.000006433 -0.000049569 0.000052054 6 1 -0.000036596 0.000013070 -0.000021344 7 6 -0.000136305 0.000045316 -0.000191082 8 6 0.000019838 0.000009539 -0.000001687 9 6 -0.000074639 -0.000023105 0.000042350 10 6 0.000078974 -0.000092803 0.000002509 11 1 0.000026500 -0.000007825 0.000012769 12 1 0.000006189 0.000005969 0.000004742 13 1 0.000001433 0.000008205 -0.000007652 14 6 -0.000093008 0.000079350 -0.000108976 15 1 0.000020665 -0.000020910 0.000019169 16 1 0.000019756 -0.000001173 0.000015682 17 6 -0.000015841 0.000015279 -0.000023277 18 1 0.000007614 -0.000001664 0.000005769 19 1 0.000016103 -0.000010338 0.000021174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234895 RMS 0.000058854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000192310 RMS 0.000028063 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= -3.68D-06 DEPred=-2.87D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 5.0454D-01 7.5979D-02 Trust test= 1.28D+00 RLast= 2.53D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00379 0.01211 0.01284 0.01399 0.01768 Eigenvalues --- 0.01907 0.02078 0.02942 0.02958 0.02972 Eigenvalues --- 0.03280 0.04952 0.05275 0.05326 0.06997 Eigenvalues --- 0.07802 0.08419 0.10461 0.11245 0.12620 Eigenvalues --- 0.13509 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16012 0.18475 0.20727 0.23257 Eigenvalues --- 0.24998 0.25030 0.28357 0.28665 0.29796 Eigenvalues --- 0.31380 0.32227 0.32773 0.33206 0.34094 Eigenvalues --- 0.35618 0.35762 0.35873 0.35909 0.35998 Eigenvalues --- 0.36059 0.37429 0.51627 0.58385 0.58971 Eigenvalues --- 0.92990 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.79544334D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39231 -0.39149 -0.00082 Iteration 1 RMS(Cart)= 0.00410753 RMS(Int)= 0.00000403 Iteration 2 RMS(Cart)= 0.00000675 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75120 -0.00004 -0.00014 -0.00004 -0.00018 2.75102 R2 3.21574 0.00008 -0.00008 0.00030 0.00022 3.21596 R3 3.55285 -0.00019 -0.00029 -0.00075 -0.00104 3.55181 R4 2.72882 -0.00001 -0.00018 -0.00003 -0.00021 2.72861 R5 2.80503 -0.00002 0.00009 -0.00010 -0.00001 2.80503 R6 2.85309 0.00001 -0.00008 0.00006 -0.00002 2.85306 R7 2.52341 0.00001 0.00000 -0.00005 -0.00004 2.52337 R8 2.88505 -0.00002 0.00001 -0.00001 0.00000 2.88505 R9 2.51958 0.00001 0.00002 -0.00003 -0.00001 2.51957 R10 2.08706 0.00001 -0.00003 0.00004 0.00000 2.08707 R11 2.82066 0.00009 0.00022 0.00013 0.00035 2.82101 R12 2.86181 0.00004 0.00011 0.00013 0.00024 2.86205 R13 2.09459 0.00001 0.00001 0.00001 0.00003 2.09462 R14 2.53738 -0.00004 0.00003 -0.00013 -0.00010 2.53727 R15 2.03988 0.00000 0.00000 -0.00002 -0.00002 2.03985 R16 2.04676 -0.00001 -0.00001 -0.00004 -0.00005 2.04670 R17 2.04284 0.00001 0.00001 0.00001 0.00002 2.04286 R18 2.04470 0.00001 -0.00001 0.00003 0.00002 2.04471 R19 2.04073 0.00000 -0.00002 -0.00001 -0.00003 2.04069 R20 2.04220 0.00000 -0.00001 -0.00001 -0.00001 2.04219 A1 1.94366 -0.00003 -0.00058 -0.00056 -0.00114 1.94252 A2 1.86855 -0.00003 0.00046 -0.00005 0.00041 1.86896 A3 1.69129 0.00002 0.00009 0.00013 0.00022 1.69151 A4 2.03530 -0.00002 -0.00003 -0.00027 -0.00030 2.03500 A5 1.96141 -0.00001 -0.00008 -0.00012 -0.00021 1.96121 A6 2.18200 0.00000 0.00005 0.00002 0.00007 2.18207 A7 2.13970 0.00001 0.00005 0.00011 0.00016 2.13985 A8 1.96078 0.00001 0.00009 0.00011 0.00020 1.96097 A9 2.19206 -0.00001 -0.00002 -0.00009 -0.00011 2.19195 A10 2.13035 0.00000 -0.00007 -0.00002 -0.00009 2.13026 A11 1.81388 0.00001 0.00108 0.00045 0.00152 1.81540 A12 1.92163 -0.00003 -0.00035 -0.00030 -0.00065 1.92097 A13 1.82871 0.00002 -0.00018 0.00030 0.00012 1.82884 A14 1.97243 0.00000 0.00000 0.00007 0.00006 1.97249 A15 1.92419 -0.00001 -0.00075 -0.00046 -0.00121 1.92298 A16 1.98924 0.00001 0.00026 0.00001 0.00027 1.98951 A17 1.89277 -0.00004 0.00023 -0.00057 -0.00033 1.89244 A18 1.86418 0.00000 -0.00019 -0.00008 -0.00027 1.86391 A19 1.80271 0.00002 -0.00007 0.00028 0.00021 1.80292 A20 1.89650 0.00003 -0.00007 0.00054 0.00046 1.89696 A21 1.99562 -0.00001 -0.00003 -0.00010 -0.00012 1.99550 A22 2.00263 0.00000 0.00013 -0.00015 -0.00002 2.00261 A23 2.00657 -0.00001 -0.00002 0.00003 0.00001 2.00658 A24 2.07747 0.00001 0.00001 0.00000 0.00001 2.07748 A25 2.19883 0.00000 0.00001 -0.00002 -0.00002 2.19881 A26 2.02666 0.00001 -0.00003 -0.00009 -0.00012 2.02654 A27 2.07128 -0.00001 0.00005 -0.00002 0.00003 2.07131 A28 2.18523 0.00000 -0.00002 0.00010 0.00008 2.18531 A29 2.15659 0.00000 0.00000 -0.00001 -0.00001 2.15657 A30 2.15352 0.00000 0.00000 0.00002 0.00002 2.15354 A31 1.97300 0.00000 -0.00001 0.00002 0.00001 1.97301 A32 2.15734 0.00000 -0.00001 0.00002 0.00001 2.15736 A33 2.15405 0.00000 0.00001 0.00002 0.00003 2.15407 A34 1.97164 0.00000 -0.00001 -0.00001 -0.00002 1.97162 D1 1.88446 -0.00001 -0.00006 -0.00090 -0.00096 1.88350 D2 -0.05963 0.00002 -0.00045 -0.00075 -0.00120 -0.06083 D3 -0.92511 0.00003 0.00016 0.00083 0.00099 -0.92412 D4 1.19211 0.00002 0.00060 0.00101 0.00161 1.19373 D5 -2.94503 0.00003 0.00062 0.00103 0.00165 -2.94338 D6 1.08022 0.00000 -0.00030 0.00026 -0.00004 1.08018 D7 -3.08573 -0.00001 0.00014 0.00044 0.00058 -3.08515 D8 -0.93970 0.00000 0.00016 0.00047 0.00062 -0.93908 D9 -1.00038 -0.00002 0.00052 0.00029 0.00081 -0.99958 D10 1.04070 -0.00001 0.00045 0.00058 0.00103 1.04173 D11 -3.12415 0.00000 0.00048 0.00052 0.00100 -3.12316 D12 0.01131 -0.00003 -0.00226 -0.00287 -0.00513 0.00619 D13 -3.12930 -0.00005 -0.00247 -0.00408 -0.00655 -3.13585 D14 -3.11754 -0.00002 -0.00358 -0.00294 -0.00652 -3.12407 D15 0.02502 -0.00004 -0.00379 -0.00415 -0.00794 0.01708 D16 -1.08558 -0.00001 0.00197 0.00180 0.00378 -1.08180 D17 3.11469 0.00002 0.00172 0.00185 0.00358 3.11827 D18 0.86593 0.00001 0.00200 0.00217 0.00417 0.87010 D19 2.04363 -0.00002 0.00325 0.00188 0.00513 2.04877 D20 -0.03928 0.00001 0.00300 0.00193 0.00493 -0.03435 D21 -2.28805 0.00000 0.00328 0.00225 0.00553 -2.28252 D22 3.13148 0.00000 0.00027 0.00070 0.00097 3.13245 D23 0.00985 -0.00003 0.00111 -0.00133 -0.00023 0.00962 D24 0.00386 0.00001 -0.00117 0.00061 -0.00056 0.00330 D25 -3.11776 -0.00002 -0.00034 -0.00142 -0.00176 -3.11952 D26 1.13380 0.00002 0.00109 0.00200 0.00309 1.13689 D27 -0.88641 0.00002 0.00123 0.00211 0.00334 -0.88307 D28 3.13455 0.00001 0.00113 0.00193 0.00306 3.13761 D29 -2.00873 0.00003 0.00129 0.00316 0.00445 -2.00427 D30 2.25425 0.00003 0.00143 0.00327 0.00471 2.25895 D31 -0.00798 0.00002 0.00134 0.00309 0.00443 -0.00355 D32 -3.13077 -0.00002 0.00054 -0.00085 -0.00031 -3.13108 D33 -0.00372 0.00003 -0.00046 0.00179 0.00133 -0.00239 D34 0.01188 -0.00004 0.00031 -0.00217 -0.00186 0.01002 D35 3.13893 0.00001 -0.00069 0.00047 -0.00022 3.13871 D36 1.05803 0.00001 0.00031 -0.00002 0.00030 1.05833 D37 -2.08957 0.00001 0.00013 -0.00020 -0.00007 -2.08965 D38 -0.88386 -0.00001 -0.00051 -0.00048 -0.00100 -0.88485 D39 2.25173 0.00000 -0.00070 -0.00067 -0.00136 2.25036 D40 -3.12346 -0.00001 -0.00008 -0.00019 -0.00027 -3.12373 D41 0.01212 0.00000 -0.00027 -0.00037 -0.00064 0.01148 D42 -1.10922 0.00001 0.00014 -0.00001 0.00013 -1.10909 D43 2.00694 0.00002 -0.00003 0.00025 0.00022 2.00715 D44 0.92939 -0.00002 0.00027 -0.00044 -0.00017 0.92922 D45 -2.23763 -0.00001 0.00010 -0.00018 -0.00008 -2.23772 D46 -3.09545 -0.00001 0.00028 -0.00022 0.00005 -3.09540 D47 0.02071 0.00000 0.00011 0.00003 0.00014 0.02085 D48 -0.03579 0.00002 -0.00045 -0.00013 -0.00058 -0.03638 D49 3.11225 0.00001 -0.00026 0.00007 -0.00018 3.11207 D50 3.13328 0.00000 -0.00027 -0.00041 -0.00067 3.13260 D51 -0.00186 0.00000 -0.00007 -0.00021 -0.00028 -0.00214 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.012942 0.001800 NO RMS Displacement 0.004108 0.001200 NO Predicted change in Energy=-1.060903D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.605942 0.074252 -0.231833 2 8 0 -1.724333 1.419282 -0.776043 3 8 0 -0.628968 -0.908490 -1.219713 4 6 0 0.799687 0.847505 0.663442 5 6 0 1.430706 0.057260 -0.423130 6 1 0 -0.891015 0.739018 2.053697 7 6 0 -0.426319 0.171218 1.228215 8 6 0 0.679753 -1.241039 -0.708280 9 6 0 0.465187 -1.974738 0.599179 10 6 0 -0.120641 -1.250370 1.566056 11 1 0 1.121360 -1.855686 -1.518091 12 1 0 0.761352 -3.010088 0.673578 13 1 0 -0.375104 -1.616276 2.553172 14 6 0 2.526521 0.403963 -1.098911 15 1 0 2.953429 -0.193460 -1.892306 16 1 0 3.073794 1.319401 -0.916637 17 6 0 1.235712 2.030546 1.103156 18 1 0 0.753464 2.590177 1.890816 19 1 0 2.099676 2.535544 0.695222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.455776 0.000000 3 O 1.701813 2.610592 0.000000 4 C 2.680763 2.961372 2.944631 0.000000 5 C 3.042715 3.454551 2.410286 1.484356 0.000000 6 H 2.485294 3.027310 3.673985 2.191587 3.462637 7 C 1.879535 2.694355 2.683130 1.509777 2.487664 8 C 2.679813 3.586298 1.443920 2.501604 1.526703 9 C 3.029607 4.266685 2.375379 2.842724 2.471105 10 C 2.682004 3.896703 2.852330 2.462275 2.841379 11 H 3.580125 4.401593 2.012425 3.488525 2.225758 12 H 3.992118 5.281984 3.151865 3.857797 3.325572 13 H 3.482686 4.703052 3.847085 3.319854 3.862647 14 C 4.235302 4.382337 3.419684 2.506905 1.333301 15 H 4.859702 5.072321 3.714461 3.500580 2.130733 16 H 4.890734 4.801225 4.331951 2.809074 2.129856 17 C 3.699227 3.559059 4.184577 1.335309 2.502284 18 H 4.049977 3.823952 4.881310 2.132015 3.496952 19 H 4.544116 4.246611 4.793104 2.130834 2.800022 6 7 8 9 10 6 H 0.000000 7 C 1.104427 0.000000 8 C 3.743856 2.639674 0.000000 9 C 3.364428 2.407405 1.514530 0.000000 10 C 2.188363 1.492812 2.411083 1.342667 0.000000 11 H 4.851784 3.747779 1.108423 2.219812 3.379487 12 H 4.323290 3.440770 2.246269 1.079444 2.161258 13 H 2.462326 2.225594 3.448274 2.157005 1.083068 14 C 4.661626 3.766823 2.503832 3.576426 4.104429 15 H 5.587504 4.614470 2.769285 3.946112 4.746286 16 H 4.987929 4.262570 3.511509 4.466977 4.792901 17 C 2.663558 2.497016 3.780695 4.109745 3.580277 18 H 2.481458 2.771695 4.630222 4.752882 3.952130 19 H 3.743954 3.500681 4.271835 4.798273 4.474517 11 12 13 14 15 11 H 0.000000 12 H 2.503130 0.000000 13 H 4.344180 2.601368 0.000000 14 C 2.693734 4.232408 5.083158 0.000000 15 H 2.501901 4.395720 5.732870 1.081036 0.000000 16 H 3.775570 5.159520 5.705495 1.082016 1.804208 17 C 4.689009 5.081097 4.242238 3.026724 4.107254 18 H 5.614419 5.731030 4.405296 4.106304 5.186568 19 H 5.013857 5.704876 5.178235 2.818644 3.856379 16 17 18 19 16 H 0.000000 17 C 2.822026 0.000000 18 H 3.857537 1.079889 0.000000 19 H 2.241874 1.080678 1.801309 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.631663 0.251655 -0.296680 2 8 0 -1.568781 1.510081 -1.025854 3 8 0 -0.786511 -0.979005 -1.113602 4 6 0 0.849324 0.825936 0.540811 5 6 0 1.377457 -0.184993 -0.409142 6 1 0 -0.849335 1.134868 1.890688 7 6 0 -0.458392 0.400710 1.164097 8 6 0 0.463968 -1.402381 -0.528828 9 6 0 0.146835 -1.909773 0.862495 10 6 0 -0.344443 -0.986277 1.704253 11 1 0 0.825765 -2.177313 -1.233941 12 1 0 0.303762 -2.953718 1.087776 13 1 0 -0.650799 -1.172848 2.726199 14 6 0 2.513428 -0.082095 -1.099559 15 1 0 2.862821 -0.835898 -1.791184 16 1 0 3.175265 0.771336 -1.033330 17 6 0 1.434531 1.992814 0.821844 18 1 0 1.025342 2.715877 1.511702 19 1 0 2.359874 2.318958 0.368814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3584989 1.1196777 0.9681204 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8154535393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule product opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000427 -0.000484 0.002220 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323582456222E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002704 0.000001791 0.000135718 2 8 0.000012038 0.000082160 -0.000014011 3 8 0.000021156 -0.000018535 -0.000102288 4 6 0.000029303 0.000012345 -0.000022384 5 6 -0.000015303 -0.000028133 0.000015510 6 1 -0.000009598 0.000004348 0.000019465 7 6 -0.000095401 -0.000027869 -0.000081485 8 6 0.000037566 -0.000028963 0.000056041 9 6 -0.000021319 -0.000013507 -0.000028797 10 6 0.000033553 -0.000028944 0.000039127 11 1 0.000018345 -0.000012137 0.000025629 12 1 -0.000001933 -0.000002333 -0.000005978 13 1 -0.000003485 0.000010896 -0.000000136 14 6 0.000005525 0.000013336 -0.000021493 15 1 -0.000003867 0.000000523 -0.000007949 16 1 -0.000007257 0.000018678 -0.000014664 17 6 0.000008285 0.000000705 0.000017635 18 1 -0.000009841 0.000011939 -0.000008885 19 1 -0.000000470 0.000003697 -0.000001055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135718 RMS 0.000035121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089536 RMS 0.000022420 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= -1.32D-06 DEPred=-1.06D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 5.0454D-01 6.1948D-02 Trust test= 1.25D+00 RLast= 2.06D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00268 0.01207 0.01291 0.01379 0.01767 Eigenvalues --- 0.01914 0.02061 0.02937 0.02958 0.02967 Eigenvalues --- 0.03582 0.04958 0.05272 0.05339 0.06943 Eigenvalues --- 0.07973 0.08377 0.10616 0.11391 0.12933 Eigenvalues --- 0.14087 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16050 0.18224 0.20716 0.22113 Eigenvalues --- 0.25007 0.25044 0.28275 0.28635 0.29772 Eigenvalues --- 0.31232 0.32362 0.32781 0.33251 0.33745 Eigenvalues --- 0.35618 0.35752 0.35872 0.35909 0.35998 Eigenvalues --- 0.36060 0.37563 0.51913 0.58379 0.58998 Eigenvalues --- 0.94204 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.38508433D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37308 -0.25085 -0.27786 0.15563 Iteration 1 RMS(Cart)= 0.00251707 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75102 0.00008 -0.00008 0.00013 0.00005 2.75107 R2 3.21596 0.00008 0.00011 0.00032 0.00044 3.21640 R3 3.55181 -0.00009 -0.00070 0.00006 -0.00064 3.55117 R4 2.72861 0.00004 -0.00011 0.00019 0.00008 2.72869 R5 2.80503 0.00000 0.00004 -0.00003 0.00002 2.80504 R6 2.85306 0.00004 -0.00005 0.00018 0.00013 2.85320 R7 2.52337 0.00002 0.00004 -0.00005 -0.00001 2.52336 R8 2.88505 0.00000 -0.00002 0.00006 0.00003 2.88508 R9 2.51957 0.00003 0.00004 -0.00001 0.00004 2.51961 R10 2.08707 0.00002 -0.00001 0.00009 0.00008 2.08715 R11 2.82101 0.00004 0.00024 -0.00009 0.00015 2.82116 R12 2.86205 0.00000 0.00014 -0.00013 0.00001 2.86206 R13 2.09462 0.00000 0.00002 -0.00003 -0.00001 2.09460 R14 2.53727 0.00003 -0.00004 0.00001 -0.00004 2.53724 R15 2.03985 0.00000 0.00000 0.00000 -0.00001 2.03985 R16 2.04670 0.00000 -0.00001 -0.00002 -0.00003 2.04667 R17 2.04286 0.00000 0.00002 0.00000 0.00002 2.04288 R18 2.04471 0.00001 0.00002 0.00001 0.00003 2.04475 R19 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R20 2.04219 0.00000 0.00000 -0.00001 0.00000 2.04218 A1 1.94252 0.00001 -0.00047 0.00006 -0.00041 1.94211 A2 1.86896 -0.00004 -0.00009 0.00008 -0.00001 1.86895 A3 1.69151 0.00001 0.00011 0.00004 0.00016 1.69167 A4 2.03500 -0.00003 -0.00010 -0.00025 -0.00036 2.03465 A5 1.96121 0.00000 -0.00009 -0.00006 -0.00015 1.96106 A6 2.18207 0.00001 0.00004 0.00004 0.00009 2.18216 A7 2.13985 -0.00001 0.00004 0.00001 0.00005 2.13991 A8 1.96097 0.00000 0.00009 0.00000 0.00008 1.96106 A9 2.19195 0.00000 -0.00003 -0.00003 -0.00006 2.19189 A10 2.13026 0.00000 -0.00006 0.00003 -0.00003 2.13023 A11 1.81540 -0.00003 0.00035 -0.00001 0.00034 1.81574 A12 1.92097 -0.00001 -0.00040 0.00024 -0.00016 1.92081 A13 1.82884 0.00004 0.00013 0.00028 0.00040 1.82924 A14 1.97249 0.00001 0.00003 -0.00001 0.00002 1.97252 A15 1.92298 0.00001 -0.00032 -0.00015 -0.00047 1.92250 A16 1.98951 -0.00001 0.00022 -0.00029 -0.00006 1.98945 A17 1.89244 -0.00005 -0.00030 -0.00030 -0.00060 1.89183 A18 1.86391 0.00002 -0.00010 0.00008 -0.00002 1.86389 A19 1.80292 0.00001 0.00008 0.00022 0.00030 1.80322 A20 1.89696 0.00003 0.00027 0.00034 0.00061 1.89757 A21 1.99550 0.00000 -0.00004 -0.00004 -0.00008 1.99542 A22 2.00261 -0.00002 0.00004 -0.00032 -0.00028 2.00233 A23 2.00658 0.00000 -0.00002 0.00007 0.00005 2.00663 A24 2.07748 0.00000 0.00003 -0.00009 -0.00007 2.07741 A25 2.19881 0.00001 0.00000 0.00002 0.00002 2.19883 A26 2.02654 -0.00001 -0.00003 -0.00008 -0.00010 2.02644 A27 2.07131 -0.00001 0.00002 -0.00007 -0.00005 2.07126 A28 2.18531 0.00001 0.00001 0.00015 0.00015 2.18547 A29 2.15657 0.00000 -0.00001 -0.00002 -0.00003 2.15655 A30 2.15354 0.00000 0.00002 -0.00001 0.00002 2.15356 A31 1.97301 0.00000 -0.00001 0.00002 0.00001 1.97301 A32 2.15736 0.00000 0.00001 0.00000 0.00001 2.15737 A33 2.15407 0.00000 0.00002 -0.00001 0.00001 2.15408 A34 1.97162 0.00000 -0.00003 0.00000 -0.00003 1.97160 D1 1.88350 -0.00003 -0.00066 -0.00023 -0.00089 1.88261 D2 -0.06083 0.00000 -0.00048 -0.00035 -0.00083 -0.06167 D3 -0.92412 0.00001 0.00063 0.00013 0.00076 -0.92336 D4 1.19373 0.00000 0.00067 0.00024 0.00090 1.19463 D5 -2.94338 0.00000 0.00079 0.00019 0.00099 -2.94239 D6 1.08018 0.00002 0.00014 0.00024 0.00038 1.08056 D7 -3.08515 0.00000 0.00018 0.00034 0.00052 -3.08463 D8 -0.93908 0.00001 0.00030 0.00030 0.00060 -0.93847 D9 -0.99958 -0.00003 0.00029 -0.00002 0.00027 -0.99930 D10 1.04173 -0.00001 0.00040 0.00027 0.00067 1.04240 D11 -3.12316 -0.00001 0.00044 0.00005 0.00049 -3.12267 D12 0.00619 -0.00001 -0.00172 -0.00117 -0.00290 0.00329 D13 -3.13585 -0.00002 -0.00329 -0.00170 -0.00499 -3.14085 D14 -3.12407 -0.00001 -0.00144 -0.00138 -0.00282 -3.12688 D15 0.01708 -0.00002 -0.00301 -0.00191 -0.00491 0.01217 D16 -1.08180 -0.00004 0.00113 0.00062 0.00176 -1.08005 D17 3.11827 -0.00001 0.00138 0.00034 0.00173 3.12000 D18 0.87010 -0.00001 0.00132 0.00087 0.00219 0.87229 D19 2.04877 -0.00004 0.00086 0.00082 0.00168 2.05045 D20 -0.03435 -0.00001 0.00111 0.00054 0.00165 -0.03270 D21 -2.28252 -0.00001 0.00104 0.00107 0.00211 -2.28041 D22 3.13245 -0.00002 -0.00035 -0.00020 -0.00056 3.13189 D23 0.00962 0.00000 -0.00027 -0.00003 -0.00030 0.00932 D24 0.00330 -0.00001 -0.00004 -0.00043 -0.00047 0.00283 D25 -3.11952 0.00000 0.00004 -0.00025 -0.00021 -3.11973 D26 1.13689 0.00003 0.00106 0.00107 0.00213 1.13902 D27 -0.88307 0.00002 0.00120 0.00096 0.00215 -0.88092 D28 3.13761 0.00001 0.00095 0.00113 0.00207 3.13969 D29 -2.00427 0.00004 0.00257 0.00158 0.00415 -2.00013 D30 2.25895 0.00002 0.00270 0.00146 0.00417 2.26312 D31 -0.00355 0.00002 0.00245 0.00163 0.00409 0.00054 D32 -3.13108 0.00001 0.00061 0.00050 0.00111 -3.12997 D33 -0.00239 -0.00002 0.00083 -0.00035 0.00047 -0.00192 D34 0.01002 0.00000 -0.00110 -0.00008 -0.00118 0.00885 D35 3.13871 -0.00002 -0.00089 -0.00093 -0.00181 3.13690 D36 1.05833 -0.00001 0.00003 -0.00022 -0.00019 1.05814 D37 -2.08965 0.00000 -0.00001 -0.00013 -0.00014 -2.08979 D38 -0.88485 0.00001 -0.00030 -0.00028 -0.00058 -0.88543 D39 2.25036 0.00001 -0.00033 -0.00020 -0.00053 2.24983 D40 -3.12373 0.00000 -0.00025 0.00010 -0.00015 -3.12389 D41 0.01148 0.00000 -0.00029 0.00018 -0.00011 0.01137 D42 -1.10909 0.00001 0.00007 -0.00020 -0.00013 -1.10922 D43 2.00715 0.00002 0.00014 -0.00021 -0.00007 2.00708 D44 0.92922 -0.00002 -0.00020 -0.00034 -0.00054 0.92868 D45 -2.23772 -0.00001 -0.00013 -0.00035 -0.00048 -2.23820 D46 -3.09540 -0.00001 0.00001 -0.00035 -0.00034 -3.09574 D47 0.02085 0.00000 0.00008 -0.00037 -0.00028 0.02057 D48 -0.03638 0.00002 -0.00013 0.00014 0.00001 -0.03637 D49 3.11207 0.00001 -0.00009 0.00005 -0.00004 3.11203 D50 3.13260 0.00001 -0.00021 0.00016 -0.00005 3.13255 D51 -0.00214 0.00000 -0.00017 0.00007 -0.00010 -0.00224 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.007913 0.001800 NO RMS Displacement 0.002517 0.001200 NO Predicted change in Energy=-3.665883D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.604885 0.074402 -0.233505 2 8 0 -1.721295 1.419101 -0.779025 3 8 0 -0.627578 -0.909797 -1.220002 4 6 0 0.800166 0.846994 0.664235 5 6 0 1.430774 0.057115 -0.422855 6 1 0 -0.892591 0.739691 2.052256 7 6 0 -0.427017 0.171443 1.227518 8 6 0 0.680734 -1.241923 -0.707133 9 6 0 0.464988 -1.974883 0.600551 10 6 0 -0.121675 -1.250022 1.566525 11 1 0 1.123370 -1.857185 -1.515904 12 1 0 0.761139 -3.010177 0.675746 13 1 0 -0.377092 -1.615269 2.553621 14 6 0 2.524334 0.405807 -1.101298 15 1 0 2.950447 -0.190924 -1.895654 16 1 0 3.070012 1.322572 -0.920825 17 6 0 1.237297 2.029057 1.105467 18 1 0 0.754989 2.588619 1.893139 19 1 0 2.102204 2.533401 0.698731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.455801 0.000000 3 O 1.702043 2.610449 0.000000 4 C 2.680878 2.961093 2.945355 0.000000 5 C 3.041608 3.452159 2.409809 1.484365 0.000000 6 H 2.484890 3.027293 3.674060 2.191699 3.462674 7 C 1.879197 2.694072 2.683219 1.509846 2.487607 8 C 2.679755 3.585520 1.443960 2.501697 1.526720 9 C 3.029785 4.266403 2.375400 2.842428 2.471664 10 C 2.682186 3.896744 2.852442 2.461991 2.841890 11 H 3.580356 4.401040 2.012690 3.488560 2.225713 12 H 3.992423 5.281794 3.151824 3.857386 3.326202 13 H 3.482892 4.703277 3.847163 3.319407 3.863245 14 C 4.232415 4.376755 3.417521 2.506892 1.333320 15 H 4.856355 5.065986 3.711543 3.500573 2.130742 16 H 4.887228 4.794377 4.329567 2.809054 2.129895 17 C 3.700206 3.560425 4.185980 1.335306 2.502350 18 H 4.051284 3.826253 4.882832 2.132018 3.497002 19 H 4.545135 4.247891 4.794670 2.130835 2.800136 6 7 8 9 10 6 H 0.000000 7 C 1.104472 0.000000 8 C 3.743845 2.639619 0.000000 9 C 3.364429 2.407380 1.514534 0.000000 10 C 2.188425 1.492891 2.411109 1.342648 0.000000 11 H 4.851765 3.747719 1.108415 2.219617 3.379371 12 H 4.323322 3.440767 2.246229 1.079441 2.161248 13 H 2.462304 2.225620 3.448318 2.157059 1.083052 14 C 4.661733 3.766800 2.503845 3.578390 4.106143 15 H 5.587574 4.614409 2.769256 3.948551 4.748295 16 H 4.988104 4.262591 3.511545 4.469222 4.794999 17 C 2.663700 2.497111 3.780819 4.108886 3.579349 18 H 2.481607 2.771808 4.630332 4.751887 3.950997 19 H 3.744092 3.500774 4.272014 4.797368 4.473589 11 12 13 14 15 11 H 0.000000 12 H 2.502785 0.000000 13 H 4.344069 2.601490 0.000000 14 C 2.693646 4.235054 5.085416 0.000000 15 H 2.501768 4.399245 5.735618 1.081046 0.000000 16 H 3.775498 5.162620 5.708346 1.082033 1.804233 17 C 4.689077 5.079889 4.240816 3.026751 4.107302 18 H 5.614485 5.729625 4.403467 4.106325 5.186602 19 H 5.013977 5.703529 5.176774 2.818680 3.856461 16 17 18 19 16 H 0.000000 17 C 2.822025 0.000000 18 H 3.857538 1.079887 0.000000 19 H 2.241812 1.080676 1.801291 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.630471 0.256156 -0.297308 2 8 0 -1.562586 1.514086 -1.026940 3 8 0 -0.788711 -0.977508 -1.113682 4 6 0 0.851626 0.823157 0.542222 5 6 0 1.376420 -0.188240 -0.409096 6 1 0 -0.847630 1.136862 1.890429 7 6 0 -0.458059 0.401669 1.164081 8 6 0 0.460484 -1.403865 -0.528231 9 6 0 0.141407 -1.910356 0.862981 10 6 0 -0.347911 -0.985615 1.704483 11 1 0 0.820934 -2.179911 -1.232796 12 1 0 0.295643 -2.954680 1.088353 13 1 0 -0.655277 -1.171231 2.726282 14 6 0 2.510475 -0.086043 -1.102796 15 1 0 2.856960 -0.839695 -1.796062 16 1 0 3.173190 0.766857 -1.038272 17 6 0 1.440958 1.987425 0.825438 18 1 0 1.033837 2.711084 1.515892 19 1 0 2.367849 2.310805 0.373596 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576838 1.1198624 0.9688563 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8223810088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule product opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000201 0.000037 0.001339 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323587737564E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002278 -0.000039372 0.000036283 2 8 -0.000002723 0.000083510 -0.000010997 3 8 0.000003676 -0.000012589 -0.000048818 4 6 0.000009626 0.000011554 -0.000030158 5 6 -0.000018903 -0.000000333 -0.000015464 6 1 0.000006797 0.000000173 0.000015807 7 6 -0.000020023 -0.000031501 -0.000001214 8 6 0.000037364 -0.000026584 0.000064176 9 6 0.000000395 0.000008386 -0.000032634 10 6 -0.000005671 0.000001386 0.000019147 11 1 0.000004108 -0.000004641 0.000011643 12 1 -0.000003482 -0.000006340 -0.000003970 13 1 0.000000945 0.000005382 0.000001488 14 6 -0.000013011 0.000014252 -0.000018297 15 1 0.000004828 -0.000006380 0.000005675 16 1 0.000001202 0.000001276 0.000001876 17 6 -0.000009013 -0.000000454 0.000002845 18 1 -0.000002153 0.000003235 0.000000155 19 1 0.000003758 -0.000000959 0.000002457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083510 RMS 0.000020909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081475 RMS 0.000013710 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= -5.28D-07 DEPred=-3.67D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.29D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00247 0.01182 0.01214 0.01297 0.01765 Eigenvalues --- 0.01904 0.02048 0.02919 0.02961 0.02967 Eigenvalues --- 0.03755 0.04961 0.05281 0.05394 0.06937 Eigenvalues --- 0.08021 0.08233 0.10619 0.11449 0.12226 Eigenvalues --- 0.13617 0.15975 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.17757 0.20636 0.21733 Eigenvalues --- 0.25012 0.25046 0.28143 0.28691 0.29756 Eigenvalues --- 0.31307 0.32187 0.32782 0.33179 0.33613 Eigenvalues --- 0.35618 0.35746 0.35871 0.35908 0.35994 Eigenvalues --- 0.36064 0.37608 0.51864 0.58395 0.59015 Eigenvalues --- 0.94128 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.58158397D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.53553 -0.54944 -0.17464 0.23588 -0.04733 Iteration 1 RMS(Cart)= 0.00079729 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75107 0.00008 0.00009 0.00005 0.00013 2.75120 R2 3.21640 0.00004 0.00025 0.00003 0.00028 3.21667 R3 3.55117 -0.00002 -0.00012 -0.00002 -0.00014 3.55102 R4 2.72869 0.00003 0.00012 -0.00001 0.00012 2.72881 R5 2.80504 0.00000 -0.00004 0.00003 -0.00001 2.80504 R6 2.85320 0.00001 0.00011 -0.00004 0.00007 2.85327 R7 2.52336 0.00000 -0.00002 0.00002 0.00000 2.52336 R8 2.88508 -0.00001 0.00002 -0.00005 -0.00003 2.88506 R9 2.51961 0.00000 0.00000 0.00001 0.00001 2.51962 R10 2.08715 0.00001 0.00006 -0.00001 0.00005 2.08720 R11 2.82116 0.00000 -0.00004 0.00002 -0.00002 2.82113 R12 2.86206 -0.00002 -0.00006 -0.00006 -0.00012 2.86194 R13 2.09460 0.00000 -0.00002 -0.00001 -0.00002 2.09458 R14 2.53724 0.00002 -0.00003 0.00003 0.00000 2.53724 R15 2.03985 0.00000 0.00000 0.00002 0.00002 2.03987 R16 2.04667 0.00000 -0.00001 0.00001 -0.00001 2.04666 R17 2.04288 0.00000 0.00000 0.00000 0.00001 2.04289 R18 2.04475 0.00000 0.00001 0.00000 0.00001 2.04476 R19 2.04069 0.00000 0.00000 0.00001 0.00001 2.04070 R20 2.04218 0.00000 0.00000 0.00001 0.00001 2.04219 A1 1.94211 0.00002 0.00004 0.00007 0.00011 1.94222 A2 1.86895 -0.00002 -0.00012 -0.00008 -0.00020 1.86875 A3 1.69167 0.00000 0.00004 0.00002 0.00006 1.69173 A4 2.03465 -0.00001 -0.00018 -0.00003 -0.00021 2.03444 A5 1.96106 0.00000 -0.00004 0.00001 -0.00003 1.96103 A6 2.18216 0.00001 0.00002 0.00006 0.00009 2.18225 A7 2.13991 -0.00001 0.00001 -0.00007 -0.00005 2.13985 A8 1.96106 0.00000 0.00000 0.00000 0.00001 1.96107 A9 2.19189 0.00000 -0.00002 0.00001 -0.00001 2.19188 A10 2.13023 0.00000 0.00002 -0.00002 0.00000 2.13024 A11 1.81574 -0.00003 -0.00019 -0.00008 -0.00027 1.81547 A12 1.92081 0.00000 0.00010 0.00005 0.00015 1.92097 A13 1.82924 0.00002 0.00026 -0.00001 0.00025 1.82949 A14 1.97252 0.00000 0.00001 -0.00006 -0.00005 1.97246 A15 1.92250 0.00001 0.00001 0.00004 0.00006 1.92256 A16 1.98945 -0.00001 -0.00018 0.00005 -0.00013 1.98932 A17 1.89183 -0.00003 -0.00036 -0.00011 -0.00046 1.89137 A18 1.86389 0.00002 0.00007 -0.00001 0.00006 1.86396 A19 1.80322 0.00000 0.00019 -0.00006 0.00012 1.80334 A20 1.89757 0.00002 0.00032 0.00011 0.00043 1.89800 A21 1.99542 0.00000 -0.00003 0.00002 -0.00001 1.99541 A22 2.00233 -0.00001 -0.00021 0.00002 -0.00019 2.00214 A23 2.00663 0.00000 0.00004 0.00001 0.00005 2.00668 A24 2.07741 0.00000 -0.00005 -0.00001 -0.00006 2.07736 A25 2.19883 0.00000 0.00001 -0.00001 0.00000 2.19883 A26 2.02644 -0.00001 -0.00005 -0.00001 -0.00005 2.02638 A27 2.07126 0.00000 -0.00005 0.00002 -0.00003 2.07123 A28 2.18547 0.00001 0.00010 -0.00001 0.00009 2.18556 A29 2.15655 0.00000 -0.00001 0.00000 -0.00002 2.15653 A30 2.15356 0.00000 0.00001 0.00000 0.00000 2.15356 A31 1.97301 0.00000 0.00001 0.00001 0.00002 1.97303 A32 2.15737 0.00000 0.00001 0.00000 0.00001 2.15738 A33 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A34 1.97160 0.00000 0.00000 -0.00001 -0.00001 1.97159 D1 1.88261 -0.00002 -0.00035 -0.00018 -0.00052 1.88208 D2 -0.06167 0.00000 -0.00024 -0.00012 -0.00036 -0.06203 D3 -0.92336 0.00000 0.00025 0.00003 0.00028 -0.92308 D4 1.19463 -0.00001 0.00021 -0.00007 0.00014 1.19477 D5 -2.94239 -0.00001 0.00021 0.00001 0.00022 -2.94217 D6 1.08056 0.00002 0.00027 0.00009 0.00036 1.08093 D7 -3.08463 0.00000 0.00023 0.00000 0.00023 -3.08441 D8 -0.93847 0.00001 0.00023 0.00008 0.00031 -0.93816 D9 -0.99930 -0.00002 -0.00006 0.00003 -0.00004 -0.99934 D10 1.04240 0.00000 0.00016 0.00010 0.00027 1.04267 D11 -3.12267 0.00000 0.00004 0.00009 0.00014 -3.12253 D12 0.00329 0.00000 -0.00067 -0.00022 -0.00088 0.00241 D13 -3.14085 0.00000 -0.00137 -0.00007 -0.00144 3.14089 D14 -3.12688 -0.00001 -0.00034 -0.00050 -0.00084 -3.12772 D15 0.01217 0.00000 -0.00105 -0.00035 -0.00140 0.01076 D16 -1.08005 -0.00002 0.00021 0.00009 0.00031 -1.07974 D17 3.12000 -0.00001 0.00020 0.00012 0.00031 3.12031 D18 0.87229 -0.00001 0.00042 0.00006 0.00048 0.87277 D19 2.05045 -0.00002 -0.00010 0.00037 0.00027 2.05071 D20 -0.03270 0.00000 -0.00012 0.00039 0.00027 -0.03242 D21 -2.28041 0.00000 0.00010 0.00034 0.00044 -2.27997 D22 3.13189 0.00000 -0.00020 -0.00003 -0.00023 3.13166 D23 0.00932 0.00000 -0.00053 0.00031 -0.00022 0.00910 D24 0.00283 -0.00001 0.00016 -0.00034 -0.00019 0.00265 D25 -3.11973 -0.00001 -0.00017 0.00000 -0.00017 -3.11991 D26 1.13902 0.00003 0.00071 0.00020 0.00091 1.13993 D27 -0.88092 0.00001 0.00065 0.00021 0.00086 -0.88006 D28 3.13969 0.00001 0.00069 0.00007 0.00076 3.14044 D29 -2.00013 0.00002 0.00138 0.00007 0.00145 -1.99868 D30 2.26312 0.00001 0.00132 0.00007 0.00139 2.26451 D31 0.00054 0.00000 0.00137 -0.00007 0.00129 0.00183 D32 -3.12997 -0.00001 0.00017 -0.00024 -0.00007 -3.13004 D33 -0.00192 0.00000 0.00031 -0.00008 0.00023 -0.00169 D34 0.00885 0.00000 -0.00060 -0.00009 -0.00069 0.00816 D35 3.13690 0.00000 -0.00046 0.00007 -0.00038 3.13651 D36 1.05814 -0.00001 -0.00020 0.00004 -0.00016 1.05798 D37 -2.08979 -0.00001 -0.00013 -0.00004 -0.00017 -2.08996 D38 -0.88543 0.00001 -0.00012 0.00012 0.00000 -0.88543 D39 2.24983 0.00001 -0.00005 0.00004 -0.00001 2.24982 D40 -3.12389 0.00001 0.00000 0.00012 0.00012 -3.12376 D41 0.01137 0.00000 0.00007 0.00005 0.00012 0.01149 D42 -1.10922 0.00000 -0.00013 0.00003 -0.00010 -1.10932 D43 2.00708 0.00001 -0.00005 -0.00015 -0.00020 2.00688 D44 0.92868 -0.00001 -0.00035 -0.00004 -0.00039 0.92829 D45 -2.23820 -0.00001 -0.00027 -0.00022 -0.00049 -2.23869 D46 -3.09574 0.00000 -0.00029 0.00010 -0.00019 -3.09593 D47 0.02057 0.00000 -0.00020 -0.00009 -0.00029 0.02028 D48 -0.03637 0.00001 0.00016 -0.00010 0.00006 -0.03631 D49 3.11203 0.00001 0.00009 -0.00002 0.00007 3.11210 D50 3.13255 0.00000 0.00007 0.00010 0.00017 3.13272 D51 -0.00224 0.00000 0.00000 0.00018 0.00018 -0.00206 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002857 0.001800 NO RMS Displacement 0.000797 0.001200 YES Predicted change in Energy=-7.881981D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.604317 0.074702 -0.234090 2 8 0 -1.719783 1.419579 -0.779557 3 8 0 -0.626969 -0.910123 -1.220177 4 6 0 0.800260 0.846827 0.664402 5 6 0 1.430751 0.057076 -0.422843 6 1 0 -0.892815 0.739704 2.052079 7 6 0 -0.427143 0.171368 1.227421 8 6 0 0.681145 -1.242297 -0.706660 9 6 0 0.464865 -1.975054 0.600976 10 6 0 -0.122030 -1.250066 1.566714 11 1 0 1.124152 -1.857816 -1.515016 12 1 0 0.760791 -3.010413 0.676299 13 1 0 -0.377790 -1.615121 2.553788 14 6 0 2.523550 0.406436 -1.102176 15 1 0 2.949632 -0.190269 -1.896574 16 1 0 3.068713 1.323626 -0.922269 17 6 0 1.237527 2.028700 1.106005 18 1 0 0.755122 2.588216 1.893656 19 1 0 2.102658 2.532943 0.699612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.455872 0.000000 3 O 1.702191 2.610727 0.000000 4 C 2.680570 2.960351 2.945419 0.000000 5 C 3.040983 3.451018 2.409445 1.484362 0.000000 6 H 2.484961 3.027254 3.674270 2.191717 3.462684 7 C 1.879121 2.693865 2.683335 1.509885 2.487610 8 C 2.679765 3.585436 1.444023 2.501687 1.526705 9 C 3.029908 4.266391 2.375453 2.842450 2.471981 10 C 2.682364 3.896769 2.852593 2.462062 2.842198 11 H 3.580495 4.401157 2.012829 3.488534 2.225680 12 H 3.992553 5.281817 3.151780 3.857461 3.326627 13 H 3.483121 4.703354 3.847327 3.319453 3.863599 14 C 4.231183 4.374520 3.416581 2.506885 1.333325 15 H 4.855153 5.063870 3.710496 3.500567 2.130742 16 H 4.885756 4.791583 4.328562 2.809047 2.129905 17 C 3.700006 3.559783 4.186186 1.335305 2.502403 18 H 4.051174 3.825825 4.883084 2.132027 3.497044 19 H 4.544933 4.247185 4.794910 2.130838 2.800230 6 7 8 9 10 6 H 0.000000 7 C 1.104499 0.000000 8 C 3.743838 2.639587 0.000000 9 C 3.364358 2.407330 1.514471 0.000000 10 C 2.188350 1.492880 2.411096 1.342648 0.000000 11 H 4.851746 3.747675 1.108404 2.219421 3.379260 12 H 4.323258 3.440735 2.246143 1.079451 2.161258 13 H 2.462146 2.225585 3.448314 2.157103 1.083048 14 C 4.661753 3.766811 2.503839 3.579163 4.106833 15 H 5.587585 4.614405 2.769240 3.949339 4.748963 16 H 4.988128 4.262613 3.511542 4.470077 4.795808 17 C 2.663630 2.497108 3.780838 4.108784 3.579240 18 H 2.481490 2.771782 4.630329 4.751705 3.950785 19 H 3.744027 3.500787 4.272088 4.797305 4.473508 11 12 13 14 15 11 H 0.000000 12 H 2.502474 0.000000 13 H 4.343950 2.601571 0.000000 14 C 2.693620 4.236172 5.086309 0.000000 15 H 2.501735 4.400445 5.736520 1.081050 0.000000 16 H 3.775479 5.163896 5.709430 1.082038 1.804253 17 C 4.689095 5.079822 4.240608 3.026824 4.107384 18 H 5.614484 5.729454 4.403102 4.106399 5.186685 19 H 5.014062 5.703504 5.176585 2.818798 3.856609 16 17 18 19 16 H 0.000000 17 C 2.822104 0.000000 18 H 3.857633 1.079892 0.000000 19 H 2.241921 1.080679 1.801291 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.629882 0.257544 -0.297905 2 8 0 -1.560091 1.515796 -1.026941 3 8 0 -0.788902 -0.976904 -1.114206 4 6 0 0.851956 0.822211 0.542979 5 6 0 1.376086 -0.189019 -0.408879 6 1 0 -0.847546 1.136665 1.890730 7 6 0 -0.458298 0.401429 1.164211 8 6 0 0.459722 -1.404290 -0.528136 9 6 0 0.139622 -1.910894 0.862731 10 6 0 -0.349386 -0.986059 1.704309 11 1 0 0.820066 -2.180523 -1.232532 12 1 0 0.292888 -2.955435 1.087807 13 1 0 -0.657320 -1.171670 2.725934 14 6 0 2.509639 -0.086663 -1.103383 15 1 0 2.855673 -0.840230 -1.796974 16 1 0 3.172475 0.766165 -1.039044 17 6 0 1.442150 1.985805 0.827162 18 1 0 1.035332 2.709410 1.517858 19 1 0 2.369524 2.308667 0.375935 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572634 1.1201244 0.9691564 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8268377149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule product opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000199 0.000133 0.000370 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588807517E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001319 -0.000028569 -0.000015074 2 8 -0.000002897 0.000026252 -0.000001937 3 8 -0.000020003 0.000001721 0.000000516 4 6 0.000008879 0.000005794 -0.000013951 5 6 0.000002515 0.000003492 0.000001084 6 1 0.000002467 -0.000000561 0.000000837 7 6 0.000002075 -0.000008881 0.000016326 8 6 0.000016184 -0.000003952 0.000017386 9 6 -0.000001634 0.000006710 -0.000008279 10 6 -0.000003735 0.000007088 0.000001602 11 1 0.000000821 -0.000001445 -0.000002836 12 1 -0.000001006 -0.000003550 0.000001136 13 1 0.000000891 -0.000000535 -0.000000519 14 6 0.000002748 -0.000000393 0.000005213 15 1 -0.000000933 -0.000000008 -0.000000070 16 1 -0.000003364 0.000001248 -0.000002098 17 6 -0.000004015 -0.000002373 -0.000001076 18 1 0.000001559 -0.000001341 0.000001460 19 1 0.000000767 -0.000000697 0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028569 RMS 0.000008064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025206 RMS 0.000004070 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= -1.07D-07 DEPred=-7.88D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 4.19D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00239 0.01195 0.01229 0.01322 0.01762 Eigenvalues --- 0.01899 0.02056 0.02898 0.02955 0.02995 Eigenvalues --- 0.03858 0.04960 0.05278 0.05323 0.07015 Eigenvalues --- 0.07155 0.08248 0.09995 0.11240 0.11808 Eigenvalues --- 0.13321 0.15990 0.15997 0.16000 0.16000 Eigenvalues --- 0.16006 0.16016 0.17899 0.20686 0.22403 Eigenvalues --- 0.24955 0.25056 0.28108 0.28693 0.29811 Eigenvalues --- 0.31375 0.31942 0.32793 0.33194 0.33896 Eigenvalues --- 0.35618 0.35752 0.35872 0.35908 0.35993 Eigenvalues --- 0.36060 0.37632 0.51677 0.58420 0.59148 Eigenvalues --- 0.91317 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.31554269D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09778 -0.09019 -0.03512 0.03140 -0.00388 Iteration 1 RMS(Cart)= 0.00008488 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75120 0.00003 0.00002 0.00002 0.00004 2.75124 R2 3.21667 -0.00001 0.00002 -0.00002 0.00000 3.21668 R3 3.55102 0.00001 0.00001 0.00005 0.00005 3.55108 R4 2.72881 0.00002 0.00002 0.00004 0.00006 2.72886 R5 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80501 R6 2.85327 0.00001 0.00001 0.00003 0.00003 2.85330 R7 2.52336 0.00000 0.00000 -0.00001 -0.00001 2.52335 R8 2.88506 0.00000 0.00000 0.00001 0.00000 2.88506 R9 2.51962 0.00000 0.00000 -0.00001 0.00000 2.51962 R10 2.08720 0.00000 0.00001 0.00000 0.00000 2.08720 R11 2.82113 -0.00001 -0.00001 -0.00002 -0.00003 2.82111 R12 2.86194 -0.00001 -0.00002 -0.00001 -0.00003 2.86191 R13 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R14 2.53724 0.00000 0.00000 0.00000 0.00000 2.53724 R15 2.03987 0.00000 0.00000 0.00001 0.00001 2.03988 R16 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R18 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R19 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R20 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 A1 1.94222 0.00001 0.00003 0.00004 0.00008 1.94230 A2 1.86875 -0.00001 -0.00003 -0.00004 -0.00007 1.86868 A3 1.69173 0.00000 0.00000 -0.00001 -0.00001 1.69172 A4 2.03444 0.00000 -0.00002 0.00000 -0.00001 2.03443 A5 1.96103 0.00000 0.00000 0.00001 0.00001 1.96103 A6 2.18225 0.00000 0.00001 0.00000 0.00001 2.18226 A7 2.13985 0.00000 -0.00001 -0.00001 -0.00001 2.13984 A8 1.96107 0.00000 0.00000 -0.00001 -0.00001 1.96106 A9 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A10 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A11 1.81547 0.00000 -0.00005 0.00001 -0.00005 1.81543 A12 1.92097 0.00000 0.00003 0.00000 0.00003 1.92100 A13 1.82949 0.00000 0.00002 -0.00001 0.00001 1.82950 A14 1.97246 0.00000 -0.00001 -0.00001 -0.00001 1.97245 A15 1.92256 0.00000 0.00003 0.00000 0.00003 1.92259 A16 1.98932 0.00000 -0.00002 0.00000 -0.00001 1.98931 A17 1.89137 0.00000 -0.00004 0.00000 -0.00003 1.89134 A18 1.86396 0.00000 0.00001 -0.00003 -0.00002 1.86394 A19 1.80334 0.00000 0.00001 -0.00001 0.00000 1.80334 A20 1.89800 0.00000 0.00003 0.00002 0.00006 1.89806 A21 1.99541 0.00000 0.00000 0.00000 0.00000 1.99540 A22 2.00214 0.00000 -0.00002 0.00001 -0.00001 2.00213 A23 2.00668 0.00000 0.00001 0.00001 0.00001 2.00669 A24 2.07736 0.00000 -0.00001 0.00001 0.00000 2.07736 A25 2.19883 0.00000 0.00000 -0.00002 -0.00002 2.19882 A26 2.02638 0.00000 0.00000 0.00000 -0.00001 2.02638 A27 2.07123 0.00000 0.00000 0.00001 0.00001 2.07123 A28 2.18556 0.00000 0.00001 -0.00001 0.00000 2.18556 A29 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A30 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A31 1.97303 0.00000 0.00000 0.00001 0.00001 1.97304 A32 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A33 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A34 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 D1 1.88208 -0.00001 -0.00003 -0.00005 -0.00008 1.88200 D2 -0.06203 0.00000 -0.00001 -0.00001 -0.00002 -0.06205 D3 -0.92308 0.00000 0.00001 -0.00004 -0.00003 -0.92311 D4 1.19477 0.00000 -0.00002 -0.00004 -0.00006 1.19471 D5 -2.94217 0.00000 -0.00001 -0.00004 -0.00005 -2.94222 D6 1.08093 0.00000 0.00004 -0.00001 0.00003 1.08096 D7 -3.08441 0.00000 0.00001 -0.00001 0.00001 -3.08440 D8 -0.93816 0.00000 0.00002 -0.00001 0.00001 -0.93815 D9 -0.99934 0.00000 -0.00002 0.00000 -0.00002 -0.99936 D10 1.04267 0.00000 0.00001 0.00002 0.00002 1.04269 D11 -3.12253 0.00000 -0.00001 0.00001 0.00001 -3.12252 D12 0.00241 0.00000 0.00001 -0.00003 -0.00002 0.00239 D13 3.14089 0.00000 -0.00002 -0.00009 -0.00011 3.14078 D14 -3.12772 0.00000 0.00004 -0.00014 -0.00010 -3.12782 D15 0.01076 0.00000 0.00001 -0.00019 -0.00018 0.01058 D16 -1.07974 0.00000 -0.00004 0.00002 -0.00002 -1.07976 D17 3.12031 0.00000 -0.00004 0.00002 -0.00002 3.12029 D18 0.87277 0.00000 -0.00003 0.00002 -0.00001 0.87275 D19 2.05071 0.00000 -0.00007 0.00013 0.00005 2.05077 D20 -0.03242 0.00000 -0.00007 0.00012 0.00005 -0.03237 D21 -2.27997 0.00000 -0.00006 0.00012 0.00006 -2.27991 D22 3.13166 0.00000 -0.00005 0.00016 0.00011 3.13176 D23 0.00910 0.00000 -0.00001 0.00001 0.00000 0.00910 D24 0.00265 0.00000 -0.00002 0.00004 0.00003 0.00267 D25 -3.11991 0.00000 0.00003 -0.00011 -0.00008 -3.11999 D26 1.13993 0.00000 0.00003 0.00002 0.00005 1.13999 D27 -0.88006 0.00000 0.00002 0.00004 0.00006 -0.88000 D28 3.14044 0.00000 0.00002 0.00001 0.00002 3.14046 D29 -1.99868 0.00000 0.00006 0.00007 0.00014 -1.99854 D30 2.26451 0.00000 0.00005 0.00009 0.00015 2.26466 D31 0.00183 0.00000 0.00005 0.00006 0.00011 0.00194 D32 -3.13004 0.00000 0.00002 0.00003 0.00004 -3.13000 D33 -0.00169 0.00000 -0.00002 -0.00006 -0.00007 -0.00176 D34 0.00816 0.00000 -0.00002 -0.00003 -0.00006 0.00810 D35 3.13651 0.00000 -0.00005 -0.00012 -0.00017 3.13634 D36 1.05798 0.00000 -0.00002 0.00000 -0.00002 1.05796 D37 -2.08996 0.00000 -0.00001 0.00001 -0.00001 -2.08996 D38 -0.88543 0.00000 0.00002 -0.00001 0.00001 -0.88542 D39 2.24982 0.00000 0.00003 0.00000 0.00003 2.24985 D40 -3.12376 0.00000 0.00002 0.00000 0.00002 -3.12374 D41 0.01149 0.00000 0.00003 0.00001 0.00003 0.01152 D42 -1.10932 0.00000 -0.00001 -0.00003 -0.00004 -1.10936 D43 2.00688 0.00000 -0.00003 -0.00003 -0.00006 2.00682 D44 0.92829 0.00000 -0.00003 -0.00003 -0.00006 0.92823 D45 -2.23869 0.00000 -0.00005 -0.00003 -0.00008 -2.23876 D46 -3.09593 0.00000 -0.00002 0.00000 -0.00002 -3.09595 D47 0.02028 0.00000 -0.00003 0.00000 -0.00004 0.02024 D48 -0.03631 0.00000 0.00002 0.00002 0.00004 -0.03627 D49 3.11210 0.00000 0.00001 0.00001 0.00002 3.11212 D50 3.13272 0.00000 0.00003 0.00002 0.00006 3.13278 D51 -0.00206 0.00000 0.00002 0.00001 0.00004 -0.00202 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000333 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-4.420003D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4559 -DE/DX = 0.0 ! ! R2 R(1,3) 1.7022 -DE/DX = 0.0 ! ! R3 R(1,7) 1.8791 -DE/DX = 0.0 ! ! R4 R(3,8) 1.444 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4844 -DE/DX = 0.0 ! ! R6 R(4,7) 1.5099 -DE/DX = 0.0 ! ! R7 R(4,17) 1.3353 -DE/DX = 0.0 ! ! R8 R(5,8) 1.5267 -DE/DX = 0.0 ! ! R9 R(5,14) 1.3333 -DE/DX = 0.0 ! ! R10 R(6,7) 1.1045 -DE/DX = 0.0 ! ! R11 R(7,10) 1.4929 -DE/DX = 0.0 ! ! R12 R(8,9) 1.5145 -DE/DX = 0.0 ! ! R13 R(8,11) 1.1084 -DE/DX = 0.0 ! ! R14 R(9,10) 1.3426 -DE/DX = 0.0 ! ! R15 R(9,12) 1.0795 -DE/DX = 0.0 ! ! R16 R(10,13) 1.083 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0811 -DE/DX = 0.0 ! ! R18 R(14,16) 1.082 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0799 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.2812 -DE/DX = 0.0 ! ! A2 A(2,1,7) 107.0716 -DE/DX = 0.0 ! ! A3 A(3,1,7) 96.9288 -DE/DX = 0.0 ! ! A4 A(1,3,8) 116.5648 -DE/DX = 0.0 ! ! A5 A(5,4,7) 112.3585 -DE/DX = 0.0 ! ! A6 A(5,4,17) 125.0336 -DE/DX = 0.0 ! ! A7 A(7,4,17) 122.6045 -DE/DX = 0.0 ! ! A8 A(4,5,8) 112.3608 -DE/DX = 0.0 ! ! A9 A(4,5,14) 125.5855 -DE/DX = 0.0 ! ! A10 A(8,5,14) 122.0535 -DE/DX = 0.0 ! ! A11 A(1,7,4) 104.0189 -DE/DX = 0.0 ! ! A12 A(1,7,6) 110.0632 -DE/DX = 0.0 ! ! A13 A(1,7,10) 104.8221 -DE/DX = 0.0 ! ! A14 A(4,7,6) 113.0138 -DE/DX = 0.0 ! ! A15 A(4,7,10) 110.1546 -DE/DX = 0.0 ! ! A16 A(6,7,10) 113.9799 -DE/DX = 0.0 ! ! A17 A(3,8,5) 108.3676 -DE/DX = 0.0 ! ! A18 A(3,8,9) 106.7968 -DE/DX = 0.0 ! ! A19 A(3,8,11) 103.324 -DE/DX = 0.0 ! ! A20 A(5,8,9) 108.7474 -DE/DX = 0.0 ! ! A21 A(5,8,11) 114.3284 -DE/DX = 0.0 ! ! A22 A(9,8,11) 114.714 -DE/DX = 0.0 ! ! A23 A(8,9,10) 114.9744 -DE/DX = 0.0 ! ! A24 A(8,9,12) 119.0237 -DE/DX = 0.0 ! ! A25 A(10,9,12) 125.9838 -DE/DX = 0.0 ! ! A26 A(7,10,9) 116.1033 -DE/DX = 0.0 ! ! A27 A(7,10,13) 118.6725 -DE/DX = 0.0 ! ! A28 A(9,10,13) 125.2231 -DE/DX = 0.0 ! ! A29 A(5,14,15) 123.5601 -DE/DX = 0.0 ! ! A30 A(5,14,16) 123.3897 -DE/DX = 0.0 ! ! A31 A(15,14,16) 113.0464 -DE/DX = 0.0 ! ! A32 A(4,17,18) 123.6087 -DE/DX = 0.0 ! ! A33 A(4,17,19) 123.4198 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.9636 -DE/DX = 0.0 ! ! D1 D(2,1,3,8) 107.8353 -DE/DX = 0.0 ! ! D2 D(7,1,3,8) -3.5539 -DE/DX = 0.0 ! ! D3 D(2,1,7,4) -52.8886 -DE/DX = 0.0 ! ! D4 D(2,1,7,6) 68.4554 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) -168.5739 -DE/DX = 0.0 ! ! D6 D(3,1,7,4) 61.9325 -DE/DX = 0.0 ! ! D7 D(3,1,7,6) -176.7235 -DE/DX = 0.0 ! ! D8 D(3,1,7,10) -53.7528 -DE/DX = 0.0 ! ! D9 D(1,3,8,5) -57.258 -DE/DX = 0.0 ! ! D10 D(1,3,8,9) 59.7405 -DE/DX = 0.0 ! ! D11 D(1,3,8,11) -178.9077 -DE/DX = 0.0 ! ! D12 D(7,4,5,8) 0.138 -DE/DX = 0.0 ! ! D13 D(7,4,5,14) 179.96 -DE/DX = 0.0 ! ! D14 D(17,4,5,8) -179.2053 -DE/DX = 0.0 ! ! D15 D(17,4,5,14) 0.6167 -DE/DX = 0.0 ! ! D16 D(5,4,7,1) -61.8646 -DE/DX = 0.0 ! ! D17 D(5,4,7,6) 178.7806 -DE/DX = 0.0 ! ! D18 D(5,4,7,10) 50.0058 -DE/DX = 0.0 ! ! D19 D(17,4,7,1) 117.4971 -DE/DX = 0.0 ! ! D20 D(17,4,7,6) -1.8577 -DE/DX = 0.0 ! ! D21 D(17,4,7,10) -130.6324 -DE/DX = 0.0 ! ! D22 D(5,4,17,18) 179.4308 -DE/DX = 0.0 ! ! D23 D(5,4,17,19) 0.5216 -DE/DX = 0.0 ! ! D24 D(7,4,17,18) 0.1517 -DE/DX = 0.0 ! ! D25 D(7,4,17,19) -178.7575 -DE/DX = 0.0 ! ! D26 D(4,5,8,3) 65.3134 -DE/DX = 0.0 ! ! D27 D(4,5,8,9) -50.4238 -DE/DX = 0.0 ! ! D28 D(4,5,8,11) 179.934 -DE/DX = 0.0 ! ! D29 D(14,5,8,3) -114.5158 -DE/DX = 0.0 ! ! D30 D(14,5,8,9) 129.747 -DE/DX = 0.0 ! ! D31 D(14,5,8,11) 0.1048 -DE/DX = 0.0 ! ! D32 D(4,5,14,15) -179.3382 -DE/DX = 0.0 ! ! D33 D(4,5,14,16) -0.0967 -DE/DX = 0.0 ! ! D34 D(8,5,14,15) 0.4676 -DE/DX = 0.0 ! ! D35 D(8,5,14,16) 179.709 -DE/DX = 0.0 ! ! D36 D(1,7,10,9) 60.6177 -DE/DX = 0.0 ! ! D37 D(1,7,10,13) -119.7456 -DE/DX = 0.0 ! ! D38 D(4,7,10,9) -50.7315 -DE/DX = 0.0 ! ! D39 D(4,7,10,13) 128.9053 -DE/DX = 0.0 ! ! D40 D(6,7,10,9) -178.9784 -DE/DX = 0.0 ! ! D41 D(6,7,10,13) 0.6583 -DE/DX = 0.0 ! ! D42 D(3,8,9,10) -63.5596 -DE/DX = 0.0 ! ! D43 D(3,8,9,12) 114.9858 -DE/DX = 0.0 ! ! D44 D(5,8,9,10) 53.1873 -DE/DX = 0.0 ! ! D45 D(5,8,9,12) -128.2673 -DE/DX = 0.0 ! ! D46 D(11,8,9,10) -177.3835 -DE/DX = 0.0 ! ! D47 D(11,8,9,12) 1.1618 -DE/DX = 0.0 ! ! D48 D(8,9,10,7) -2.0802 -DE/DX = 0.0 ! ! D49 D(8,9,10,13) 178.3099 -DE/DX = 0.0 ! ! D50 D(12,9,10,7) 179.4917 -DE/DX = 0.0 ! ! D51 D(12,9,10,13) -0.1181 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.604317 0.074702 -0.234090 2 8 0 -1.719783 1.419579 -0.779557 3 8 0 -0.626969 -0.910123 -1.220177 4 6 0 0.800260 0.846827 0.664402 5 6 0 1.430751 0.057076 -0.422843 6 1 0 -0.892815 0.739704 2.052079 7 6 0 -0.427143 0.171368 1.227421 8 6 0 0.681145 -1.242297 -0.706660 9 6 0 0.464865 -1.975054 0.600976 10 6 0 -0.122030 -1.250066 1.566714 11 1 0 1.124152 -1.857816 -1.515016 12 1 0 0.760791 -3.010413 0.676299 13 1 0 -0.377790 -1.615121 2.553788 14 6 0 2.523550 0.406436 -1.102176 15 1 0 2.949632 -0.190269 -1.896574 16 1 0 3.068713 1.323626 -0.922269 17 6 0 1.237527 2.028700 1.106005 18 1 0 0.755122 2.588216 1.893656 19 1 0 2.102658 2.532943 0.699612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.455872 0.000000 3 O 1.702191 2.610727 0.000000 4 C 2.680570 2.960351 2.945419 0.000000 5 C 3.040983 3.451018 2.409445 1.484362 0.000000 6 H 2.484961 3.027254 3.674270 2.191717 3.462684 7 C 1.879121 2.693865 2.683335 1.509885 2.487610 8 C 2.679765 3.585436 1.444023 2.501687 1.526705 9 C 3.029908 4.266391 2.375453 2.842450 2.471981 10 C 2.682364 3.896769 2.852593 2.462062 2.842198 11 H 3.580495 4.401157 2.012829 3.488534 2.225680 12 H 3.992553 5.281817 3.151780 3.857461 3.326627 13 H 3.483121 4.703354 3.847327 3.319453 3.863599 14 C 4.231183 4.374520 3.416581 2.506885 1.333325 15 H 4.855153 5.063870 3.710496 3.500567 2.130742 16 H 4.885756 4.791583 4.328562 2.809047 2.129905 17 C 3.700006 3.559783 4.186186 1.335305 2.502403 18 H 4.051174 3.825825 4.883084 2.132027 3.497044 19 H 4.544933 4.247185 4.794910 2.130838 2.800230 6 7 8 9 10 6 H 0.000000 7 C 1.104499 0.000000 8 C 3.743838 2.639587 0.000000 9 C 3.364358 2.407330 1.514471 0.000000 10 C 2.188350 1.492880 2.411096 1.342648 0.000000 11 H 4.851746 3.747675 1.108404 2.219421 3.379260 12 H 4.323258 3.440735 2.246143 1.079451 2.161258 13 H 2.462146 2.225585 3.448314 2.157103 1.083048 14 C 4.661753 3.766811 2.503839 3.579163 4.106833 15 H 5.587585 4.614405 2.769240 3.949339 4.748963 16 H 4.988128 4.262613 3.511542 4.470077 4.795808 17 C 2.663630 2.497108 3.780838 4.108784 3.579240 18 H 2.481490 2.771782 4.630329 4.751705 3.950785 19 H 3.744027 3.500787 4.272088 4.797305 4.473508 11 12 13 14 15 11 H 0.000000 12 H 2.502474 0.000000 13 H 4.343950 2.601571 0.000000 14 C 2.693620 4.236172 5.086309 0.000000 15 H 2.501735 4.400445 5.736520 1.081050 0.000000 16 H 3.775479 5.163896 5.709430 1.082038 1.804253 17 C 4.689095 5.079822 4.240608 3.026824 4.107384 18 H 5.614484 5.729454 4.403102 4.106399 5.186685 19 H 5.014062 5.703504 5.176585 2.818798 3.856609 16 17 18 19 16 H 0.000000 17 C 2.822104 0.000000 18 H 3.857633 1.079892 0.000000 19 H 2.241921 1.080679 1.801291 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.629882 0.257544 -0.297905 2 8 0 -1.560091 1.515796 -1.026941 3 8 0 -0.788902 -0.976904 -1.114206 4 6 0 0.851956 0.822211 0.542979 5 6 0 1.376086 -0.189019 -0.408879 6 1 0 -0.847546 1.136665 1.890730 7 6 0 -0.458298 0.401429 1.164211 8 6 0 0.459722 -1.404290 -0.528136 9 6 0 0.139622 -1.910894 0.862731 10 6 0 -0.349386 -0.986059 1.704309 11 1 0 0.820066 -2.180523 -1.232532 12 1 0 0.292888 -2.955435 1.087807 13 1 0 -0.657320 -1.171670 2.725934 14 6 0 2.509639 -0.086663 -1.103383 15 1 0 2.855673 -0.840230 -1.796974 16 1 0 3.172475 0.766165 -1.039044 17 6 0 1.442150 1.985805 0.827162 18 1 0 1.035332 2.709410 1.517858 19 1 0 2.369524 2.308667 0.375935 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572634 1.1201244 0.9691564 ********************************************************************** 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 -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38789 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.822539 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.652713 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.572395 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.912294 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.047122 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821077 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.414660 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.843439 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.250173 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.095680 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851076 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835805 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850329 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.311786 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843083 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839298 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.360114 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839187 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.837229 Mulliken charges: 1 1 S 1.177461 2 O -0.652713 3 O -0.572395 4 C 0.087706 5 C -0.047122 6 H 0.178923 7 C -0.414660 8 C 0.156561 9 C -0.250173 10 C -0.095680 11 H 0.148924 12 H 0.164195 13 H 0.149671 14 C -0.311786 15 H 0.156917 16 H 0.160702 17 C -0.360114 18 H 0.160813 19 H 0.162771 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.177461 2 O -0.652713 3 O -0.572395 4 C 0.087706 5 C -0.047122 7 C -0.235737 8 C 0.305485 9 C -0.085978 10 C 0.053991 14 C 0.005833 17 C -0.036530 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7563 Y= -1.5134 Z= 3.5032 Tot= 3.8903 N-N= 3.528268377149D+02 E-N=-6.337255115640D+02 KE=-3.453672871437D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C8H8O2S1|CT1515|16-Dec-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|S,-1.6043168173,0.0747016823,-0.2340897887|O,-1.719 7831026,1.4195789764,-0.7795569664|O,-0.6269692838,-0.9101226482,-1.22 01766487|C,0.8002597851,0.846827246,0.6644022137|C,1.4307511796,0.0570 755329,-0.4228434935|H,-0.8928150396,0.7397039511,2.0520789846|C,-0.42 71428051,0.1713684253,1.2274205636|C,0.6811449325,-1.2422966125,-0.706 6604991|C,0.4648648793,-1.9750535168,0.6009762649|C,-0.1220304708,-1.2 500663601,1.5667143803|H,1.1241523742,-1.8578158464,-1.5150163589|H,0. 7607908523,-3.0104132216,0.6762987701|H,-0.3777900241,-1.6151208343,2. 5537881616|C,2.5235503763,0.4064358494,-1.1021759504|H,2.9496322032,-0 .190268807,-1.8965736892|H,3.0687132034,1.3236260939,-0.9222692862|C,1 .2375272511,2.0287004821,1.106005065|H,0.7551220304,2.5882163005,1.893 6561592|H,2.1026584759,2.5329433071,0.6996121181||Version=EM64W-G09Rev D.01|State=1-A|HF=-0.0323589|RMSD=6.909e-009|RMSF=8.064e-006|Dipole=0. 4072182,-0.7348801,1.2793546|PG=C01 [X(C8H8O2S1)]||@ WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 20:39:34 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule product opt1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-1.6043168173,0.0747016823,-0.2340897887 O,0,-1.7197831026,1.4195789764,-0.7795569664 O,0,-0.6269692838,-0.9101226482,-1.2201766487 C,0,0.8002597851,0.846827246,0.6644022137 C,0,1.4307511796,0.0570755329,-0.4228434935 H,0,-0.8928150396,0.7397039511,2.0520789846 C,0,-0.4271428051,0.1713684253,1.2274205636 C,0,0.6811449325,-1.2422966125,-0.7066604991 C,0,0.4648648793,-1.9750535168,0.6009762649 C,0,-0.1220304708,-1.2500663601,1.5667143803 H,0,1.1241523742,-1.8578158464,-1.5150163589 H,0,0.7607908523,-3.0104132216,0.6762987701 H,0,-0.3777900241,-1.6151208343,2.5537881616 C,0,2.5235503763,0.4064358494,-1.1021759504 H,0,2.9496322032,-0.190268807,-1.8965736892 H,0,3.0687132034,1.3236260939,-0.9222692862 C,0,1.2375272511,2.0287004821,1.106005065 H,0,0.7551220304,2.5882163005,1.8936561592 H,0,2.1026584759,2.5329433071,0.6996121181 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4559 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.7022 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.8791 calculate D2E/DX2 analytically ! ! R4 R(3,8) 1.444 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4844 calculate D2E/DX2 analytically ! ! R6 R(4,7) 1.5099 calculate D2E/DX2 analytically ! ! R7 R(4,17) 1.3353 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.5267 calculate D2E/DX2 analytically ! ! R9 R(5,14) 1.3333 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.1045 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.4929 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.5145 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.1084 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.3426 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.0795 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.083 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0811 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.082 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0799 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0807 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 111.2812 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 107.0716 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 96.9288 calculate D2E/DX2 analytically ! ! A4 A(1,3,8) 116.5648 calculate D2E/DX2 analytically ! ! A5 A(5,4,7) 112.3585 calculate D2E/DX2 analytically ! ! A6 A(5,4,17) 125.0336 calculate D2E/DX2 analytically ! ! A7 A(7,4,17) 122.6045 calculate D2E/DX2 analytically ! ! A8 A(4,5,8) 112.3608 calculate D2E/DX2 analytically ! ! A9 A(4,5,14) 125.5855 calculate D2E/DX2 analytically ! ! A10 A(8,5,14) 122.0535 calculate D2E/DX2 analytically ! ! A11 A(1,7,4) 104.0189 calculate D2E/DX2 analytically ! ! A12 A(1,7,6) 110.0632 calculate D2E/DX2 analytically ! ! A13 A(1,7,10) 104.8221 calculate D2E/DX2 analytically ! ! A14 A(4,7,6) 113.0138 calculate D2E/DX2 analytically ! ! A15 A(4,7,10) 110.1546 calculate D2E/DX2 analytically ! ! A16 A(6,7,10) 113.9799 calculate D2E/DX2 analytically ! ! A17 A(3,8,5) 108.3676 calculate D2E/DX2 analytically ! ! A18 A(3,8,9) 106.7968 calculate D2E/DX2 analytically ! ! A19 A(3,8,11) 103.324 calculate D2E/DX2 analytically ! ! A20 A(5,8,9) 108.7474 calculate D2E/DX2 analytically ! ! A21 A(5,8,11) 114.3284 calculate D2E/DX2 analytically ! ! A22 A(9,8,11) 114.714 calculate D2E/DX2 analytically ! ! A23 A(8,9,10) 114.9744 calculate D2E/DX2 analytically ! ! A24 A(8,9,12) 119.0237 calculate D2E/DX2 analytically ! ! A25 A(10,9,12) 125.9838 calculate D2E/DX2 analytically ! ! A26 A(7,10,9) 116.1033 calculate D2E/DX2 analytically ! ! A27 A(7,10,13) 118.6725 calculate D2E/DX2 analytically ! ! A28 A(9,10,13) 125.2231 calculate D2E/DX2 analytically ! ! A29 A(5,14,15) 123.5601 calculate D2E/DX2 analytically ! ! A30 A(5,14,16) 123.3897 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 113.0464 calculate D2E/DX2 analytically ! ! A32 A(4,17,18) 123.6087 calculate D2E/DX2 analytically ! ! A33 A(4,17,19) 123.4198 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 112.9636 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,8) 107.8353 calculate D2E/DX2 analytically ! ! D2 D(7,1,3,8) -3.5539 calculate D2E/DX2 analytically ! ! D3 D(2,1,7,4) -52.8886 calculate D2E/DX2 analytically ! ! D4 D(2,1,7,6) 68.4554 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,10) -168.5739 calculate D2E/DX2 analytically ! ! D6 D(3,1,7,4) 61.9325 calculate D2E/DX2 analytically ! ! D7 D(3,1,7,6) -176.7235 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,10) -53.7528 calculate D2E/DX2 analytically ! ! D9 D(1,3,8,5) -57.258 calculate D2E/DX2 analytically ! ! D10 D(1,3,8,9) 59.7405 calculate D2E/DX2 analytically ! ! D11 D(1,3,8,11) -178.9077 calculate D2E/DX2 analytically ! ! D12 D(7,4,5,8) 0.138 calculate D2E/DX2 analytically ! ! D13 D(7,4,5,14) 179.96 calculate D2E/DX2 analytically ! ! D14 D(17,4,5,8) -179.2053 calculate D2E/DX2 analytically ! ! D15 D(17,4,5,14) 0.6167 calculate D2E/DX2 analytically ! ! D16 D(5,4,7,1) -61.8646 calculate D2E/DX2 analytically ! ! D17 D(5,4,7,6) 178.7806 calculate D2E/DX2 analytically ! ! D18 D(5,4,7,10) 50.0058 calculate D2E/DX2 analytically ! ! D19 D(17,4,7,1) 117.4971 calculate D2E/DX2 analytically ! ! D20 D(17,4,7,6) -1.8577 calculate D2E/DX2 analytically ! ! D21 D(17,4,7,10) -130.6324 calculate D2E/DX2 analytically ! ! D22 D(5,4,17,18) 179.4308 calculate D2E/DX2 analytically ! ! D23 D(5,4,17,19) 0.5216 calculate D2E/DX2 analytically ! ! D24 D(7,4,17,18) 0.1517 calculate D2E/DX2 analytically ! ! D25 D(7,4,17,19) -178.7575 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,3) 65.3134 calculate D2E/DX2 analytically ! ! D27 D(4,5,8,9) -50.4238 calculate D2E/DX2 analytically ! ! D28 D(4,5,8,11) 179.934 calculate D2E/DX2 analytically ! ! D29 D(14,5,8,3) -114.5158 calculate D2E/DX2 analytically ! ! D30 D(14,5,8,9) 129.747 calculate D2E/DX2 analytically ! ! D31 D(14,5,8,11) 0.1048 calculate D2E/DX2 analytically ! ! D32 D(4,5,14,15) -179.3382 calculate D2E/DX2 analytically ! ! D33 D(4,5,14,16) -0.0967 calculate D2E/DX2 analytically ! ! D34 D(8,5,14,15) 0.4676 calculate D2E/DX2 analytically ! ! D35 D(8,5,14,16) 179.709 calculate D2E/DX2 analytically ! ! D36 D(1,7,10,9) 60.6177 calculate D2E/DX2 analytically ! ! D37 D(1,7,10,13) -119.7456 calculate D2E/DX2 analytically ! ! D38 D(4,7,10,9) -50.7315 calculate D2E/DX2 analytically ! ! D39 D(4,7,10,13) 128.9053 calculate D2E/DX2 analytically ! ! D40 D(6,7,10,9) -178.9784 calculate D2E/DX2 analytically ! ! D41 D(6,7,10,13) 0.6583 calculate D2E/DX2 analytically ! ! D42 D(3,8,9,10) -63.5596 calculate D2E/DX2 analytically ! ! D43 D(3,8,9,12) 114.9858 calculate D2E/DX2 analytically ! ! D44 D(5,8,9,10) 53.1873 calculate D2E/DX2 analytically ! ! D45 D(5,8,9,12) -128.2673 calculate D2E/DX2 analytically ! ! D46 D(11,8,9,10) -177.3835 calculate D2E/DX2 analytically ! ! D47 D(11,8,9,12) 1.1618 calculate D2E/DX2 analytically ! ! D48 D(8,9,10,7) -2.0802 calculate D2E/DX2 analytically ! ! D49 D(8,9,10,13) 178.3099 calculate D2E/DX2 analytically ! ! D50 D(12,9,10,7) 179.4917 calculate D2E/DX2 analytically ! ! D51 D(12,9,10,13) -0.1181 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 16 0 -1.604317 0.074702 -0.234090 2 8 0 -1.719783 1.419579 -0.779557 3 8 0 -0.626969 -0.910123 -1.220177 4 6 0 0.800260 0.846827 0.664402 5 6 0 1.430751 0.057076 -0.422843 6 1 0 -0.892815 0.739704 2.052079 7 6 0 -0.427143 0.171368 1.227421 8 6 0 0.681145 -1.242297 -0.706660 9 6 0 0.464865 -1.975054 0.600976 10 6 0 -0.122030 -1.250066 1.566714 11 1 0 1.124152 -1.857816 -1.515016 12 1 0 0.760791 -3.010413 0.676299 13 1 0 -0.377790 -1.615121 2.553788 14 6 0 2.523550 0.406436 -1.102176 15 1 0 2.949632 -0.190269 -1.896574 16 1 0 3.068713 1.323626 -0.922269 17 6 0 1.237527 2.028700 1.106005 18 1 0 0.755122 2.588216 1.893656 19 1 0 2.102658 2.532943 0.699612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.455872 0.000000 3 O 1.702191 2.610727 0.000000 4 C 2.680570 2.960351 2.945419 0.000000 5 C 3.040983 3.451018 2.409445 1.484362 0.000000 6 H 2.484961 3.027254 3.674270 2.191717 3.462684 7 C 1.879121 2.693865 2.683335 1.509885 2.487610 8 C 2.679765 3.585436 1.444023 2.501687 1.526705 9 C 3.029908 4.266391 2.375453 2.842450 2.471981 10 C 2.682364 3.896769 2.852593 2.462062 2.842198 11 H 3.580495 4.401157 2.012829 3.488534 2.225680 12 H 3.992553 5.281817 3.151780 3.857461 3.326627 13 H 3.483121 4.703354 3.847327 3.319453 3.863599 14 C 4.231183 4.374520 3.416581 2.506885 1.333325 15 H 4.855153 5.063870 3.710496 3.500567 2.130742 16 H 4.885756 4.791583 4.328562 2.809047 2.129905 17 C 3.700006 3.559783 4.186186 1.335305 2.502403 18 H 4.051174 3.825825 4.883084 2.132027 3.497044 19 H 4.544933 4.247185 4.794910 2.130838 2.800230 6 7 8 9 10 6 H 0.000000 7 C 1.104499 0.000000 8 C 3.743838 2.639587 0.000000 9 C 3.364358 2.407330 1.514471 0.000000 10 C 2.188350 1.492880 2.411096 1.342648 0.000000 11 H 4.851746 3.747675 1.108404 2.219421 3.379260 12 H 4.323258 3.440735 2.246143 1.079451 2.161258 13 H 2.462146 2.225585 3.448314 2.157103 1.083048 14 C 4.661753 3.766811 2.503839 3.579163 4.106833 15 H 5.587585 4.614405 2.769240 3.949339 4.748963 16 H 4.988128 4.262613 3.511542 4.470077 4.795808 17 C 2.663630 2.497108 3.780838 4.108784 3.579240 18 H 2.481490 2.771782 4.630329 4.751705 3.950785 19 H 3.744027 3.500787 4.272088 4.797305 4.473508 11 12 13 14 15 11 H 0.000000 12 H 2.502474 0.000000 13 H 4.343950 2.601571 0.000000 14 C 2.693620 4.236172 5.086309 0.000000 15 H 2.501735 4.400445 5.736520 1.081050 0.000000 16 H 3.775479 5.163896 5.709430 1.082038 1.804253 17 C 4.689095 5.079822 4.240608 3.026824 4.107384 18 H 5.614484 5.729454 4.403102 4.106399 5.186685 19 H 5.014062 5.703504 5.176585 2.818798 3.856609 16 17 18 19 16 H 0.000000 17 C 2.822104 0.000000 18 H 3.857633 1.079892 0.000000 19 H 2.241921 1.080679 1.801291 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.629882 0.257544 -0.297905 2 8 0 -1.560091 1.515796 -1.026941 3 8 0 -0.788902 -0.976904 -1.114206 4 6 0 0.851956 0.822211 0.542979 5 6 0 1.376086 -0.189019 -0.408879 6 1 0 -0.847546 1.136665 1.890730 7 6 0 -0.458298 0.401429 1.164211 8 6 0 0.459722 -1.404290 -0.528136 9 6 0 0.139622 -1.910894 0.862731 10 6 0 -0.349386 -0.986059 1.704309 11 1 0 0.820066 -2.180523 -1.232532 12 1 0 0.292888 -2.955435 1.087807 13 1 0 -0.657320 -1.171670 2.725934 14 6 0 2.509639 -0.086663 -1.103383 15 1 0 2.855673 -0.840230 -1.796974 16 1 0 3.172475 0.766165 -1.039044 17 6 0 1.442150 1.985805 0.827162 18 1 0 1.035332 2.709410 1.517858 19 1 0 2.369524 2.308667 0.375935 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572634 1.1201244 0.9691564 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8268377149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule product opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588807500E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.49D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 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 -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38789 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.822539 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.652713 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.572395 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.912294 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.047122 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821077 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.414660 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.843439 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.250173 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.095680 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851076 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835805 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850329 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.311786 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843083 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839298 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.360114 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839187 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.837229 Mulliken charges: 1 1 S 1.177461 2 O -0.652713 3 O -0.572395 4 C 0.087706 5 C -0.047122 6 H 0.178923 7 C -0.414660 8 C 0.156561 9 C -0.250173 10 C -0.095680 11 H 0.148924 12 H 0.164195 13 H 0.149671 14 C -0.311786 15 H 0.156917 16 H 0.160702 17 C -0.360114 18 H 0.160813 19 H 0.162771 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.177461 2 O -0.652713 3 O -0.572395 4 C 0.087706 5 C -0.047122 7 C -0.235737 8 C 0.305485 9 C -0.085978 10 C 0.053991 14 C 0.005833 17 C -0.036530 APT charges: 1 1 S 1.409616 2 O -0.714674 3 O -0.772970 4 C 0.177799 5 C -0.046814 6 H 0.170822 7 C -0.547231 8 C 0.368578 9 C -0.365459 10 C -0.051668 11 H 0.104675 12 H 0.202666 13 H 0.173206 14 C -0.393366 15 H 0.202104 16 H 0.170109 17 C -0.468797 18 H 0.205941 19 H 0.175469 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.409616 2 O -0.714674 3 O -0.772970 4 C 0.177799 5 C -0.046814 7 C -0.376409 8 C 0.473252 9 C -0.162793 10 C 0.121538 14 C -0.021153 17 C -0.087387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7563 Y= -1.5134 Z= 3.5032 Tot= 3.8903 N-N= 3.528268377149D+02 E-N=-6.337255116086D+02 KE=-3.453672871638D+01 Exact polarizability: 89.173 -7.483 110.076 -9.825 12.792 79.807 Approx polarizability: 63.263 -7.822 92.942 -9.998 9.843 63.872 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.5328 -0.7583 -0.0952 0.1452 0.2592 0.7199 Low frequencies --- 55.6701 111.0940 177.5275 Diagonal vibrational polarizability: 31.2516737 11.5907169 24.4035785 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 -- 55.6700 111.0939 177.5275 Red. masses -- 4.0862 6.3260 5.3448 Frc consts -- 0.0075 0.0460 0.0992 IR Inten -- 0.3190 4.3208 4.9793 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.00 0.05 0.05 0.07 0.00 0.09 -0.04 -0.06 2 8 -0.12 0.05 0.12 0.41 0.07 0.02 -0.09 0.12 0.21 3 8 0.02 0.09 -0.05 -0.08 -0.07 0.09 0.22 0.07 -0.09 4 6 -0.01 0.01 -0.06 -0.10 -0.01 0.00 0.03 -0.05 0.03 5 6 0.06 -0.04 0.03 -0.07 0.00 0.00 0.06 -0.07 0.08 6 1 0.07 -0.04 0.04 -0.03 -0.16 0.14 0.00 0.04 -0.04 7 6 0.04 -0.02 0.00 -0.02 -0.11 0.09 0.01 -0.01 0.02 8 6 -0.01 0.02 -0.06 -0.02 -0.03 0.00 0.08 -0.08 0.13 9 6 -0.02 -0.03 -0.08 0.04 -0.09 -0.01 -0.16 -0.04 0.08 10 6 0.03 -0.04 -0.04 0.02 -0.13 0.02 -0.16 0.00 0.04 11 1 -0.04 0.03 -0.10 -0.03 0.01 -0.04 0.11 -0.14 0.21 12 1 -0.04 -0.04 -0.11 0.07 -0.09 -0.04 -0.31 -0.06 0.10 13 1 0.06 -0.06 -0.03 0.04 -0.17 0.02 -0.30 0.02 0.00 14 6 0.19 -0.16 0.23 -0.09 0.06 -0.02 -0.11 0.06 -0.18 15 1 0.24 -0.21 0.30 -0.07 0.08 -0.04 -0.16 0.08 -0.23 16 1 0.26 -0.23 0.33 -0.12 0.09 -0.02 -0.21 0.15 -0.36 17 6 -0.11 0.10 -0.23 -0.27 0.12 -0.18 -0.05 0.03 -0.13 18 1 -0.16 0.15 -0.30 -0.33 0.13 -0.22 -0.11 0.10 -0.24 19 1 -0.16 0.14 -0.30 -0.37 0.24 -0.31 -0.07 0.03 -0.17 4 5 6 A A A Frequencies -- 226.3985 293.3059 302.7520 Red. masses -- 7.0802 6.4212 3.2781 Frc consts -- 0.2138 0.3255 0.1770 IR Inten -- 14.5739 5.3065 5.4979 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.02 0.19 0.02 0.19 -0.03 -0.01 0.05 -0.01 2 8 0.01 -0.27 -0.31 -0.24 0.09 -0.22 -0.07 0.05 -0.01 3 8 0.07 0.15 -0.07 0.04 0.08 0.17 -0.06 -0.09 0.15 4 6 0.09 0.00 0.11 0.03 -0.10 0.04 0.00 -0.05 0.00 5 6 0.04 0.00 0.08 0.10 -0.08 0.04 0.03 -0.03 -0.01 6 1 0.17 -0.03 0.20 0.05 -0.16 0.08 0.05 -0.02 0.03 7 6 0.11 0.01 0.13 0.00 -0.10 0.00 0.00 -0.01 -0.01 8 6 -0.02 0.04 -0.02 0.06 -0.05 0.07 0.05 -0.03 0.01 9 6 -0.22 -0.06 -0.10 0.20 -0.10 0.07 0.02 -0.05 0.00 10 6 -0.10 -0.08 -0.02 0.02 -0.12 -0.01 -0.13 -0.06 -0.07 11 1 0.01 0.07 -0.04 -0.07 -0.02 -0.03 0.01 -0.01 -0.03 12 1 -0.46 -0.13 -0.23 0.40 -0.06 0.11 0.01 -0.05 0.01 13 1 -0.21 -0.15 -0.07 -0.03 -0.12 -0.03 -0.32 -0.10 -0.13 14 6 -0.04 0.09 -0.04 0.00 -0.12 -0.12 0.06 0.22 0.09 15 1 -0.10 0.15 -0.14 -0.14 -0.16 -0.15 0.27 0.37 0.03 16 1 -0.05 0.10 -0.03 0.04 -0.14 -0.26 -0.10 0.35 0.25 17 6 0.01 0.08 -0.09 -0.18 -0.01 0.07 0.13 -0.08 -0.15 18 1 0.02 0.13 -0.13 -0.38 -0.08 0.04 0.28 0.04 -0.20 19 1 -0.06 0.11 -0.21 -0.20 0.16 0.16 0.14 -0.24 -0.26 7 8 9 A A A Frequencies -- 345.4410 363.7087 392.4424 Red. masses -- 3.5129 6.8697 2.6572 Frc consts -- 0.2470 0.5354 0.2411 IR Inten -- 0.8977 35.0483 2.5072 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.03 0.05 -0.19 -0.01 0.10 -0.02 -0.02 -0.03 2 8 0.04 -0.02 0.07 0.19 -0.07 0.02 0.00 0.00 0.00 3 8 -0.04 -0.10 0.13 0.16 0.26 -0.04 0.02 0.01 0.00 4 6 0.07 0.05 -0.05 -0.11 -0.13 -0.11 -0.05 0.08 0.13 5 6 0.09 0.08 -0.07 0.11 -0.06 -0.06 -0.05 0.11 0.10 6 1 0.11 0.06 -0.04 -0.03 0.06 -0.04 -0.13 -0.10 0.09 7 6 0.04 0.04 -0.06 -0.17 -0.01 -0.06 -0.06 -0.02 0.06 8 6 0.09 0.06 -0.01 0.05 0.03 0.03 0.03 0.08 0.00 9 6 -0.02 0.03 -0.05 0.16 0.11 0.10 0.13 0.00 -0.02 10 6 -0.23 0.00 -0.13 -0.13 0.02 0.02 -0.06 -0.08 -0.05 11 1 0.09 0.07 -0.02 -0.11 -0.05 0.03 0.09 0.14 -0.04 12 1 -0.13 0.01 -0.07 0.51 0.18 0.21 0.30 0.02 -0.03 13 1 -0.60 -0.06 -0.26 -0.20 0.02 -0.01 -0.18 -0.18 -0.10 14 6 0.09 -0.10 -0.10 0.10 0.02 -0.08 -0.10 -0.12 0.00 15 1 -0.02 -0.21 -0.05 0.17 0.01 -0.03 -0.35 -0.25 0.01 16 1 0.20 -0.18 -0.20 0.00 0.10 -0.14 0.10 -0.27 -0.14 17 6 -0.05 0.08 0.09 -0.02 -0.19 -0.07 0.14 0.05 -0.08 18 1 -0.19 -0.03 0.14 -0.01 -0.11 -0.15 0.37 0.22 -0.13 19 1 -0.06 0.24 0.19 0.06 -0.32 0.00 0.13 -0.20 -0.27 10 11 12 A A A Frequencies -- 445.4352 470.6334 512.2419 Red. masses -- 3.3250 2.9837 3.6148 Frc consts -- 0.3887 0.3894 0.5588 IR Inten -- 12.1989 7.9504 10.0213 Atom AN X Y Z X Y Z X Y Z 1 16 0.13 0.03 0.05 0.09 -0.01 0.02 0.04 0.03 0.10 2 8 -0.05 -0.01 -0.02 -0.03 -0.01 0.01 0.01 -0.01 0.03 3 8 0.07 0.00 -0.05 -0.08 -0.06 -0.11 0.05 -0.03 -0.04 4 6 -0.15 0.05 -0.14 0.08 -0.13 0.12 -0.02 0.09 -0.05 5 6 -0.15 0.08 -0.17 -0.01 -0.05 -0.01 -0.08 -0.11 0.12 6 1 0.04 -0.02 0.13 -0.01 0.11 -0.02 -0.01 0.04 -0.04 7 6 -0.02 0.00 0.08 -0.01 0.05 0.05 -0.04 0.10 -0.14 8 6 0.01 -0.04 0.00 -0.07 0.02 -0.10 -0.01 -0.16 -0.05 9 6 0.03 0.03 0.04 0.11 0.17 0.02 0.09 -0.08 -0.03 10 6 -0.09 -0.03 0.02 -0.12 0.05 0.02 0.00 0.05 -0.21 11 1 0.05 -0.09 0.08 -0.07 -0.05 -0.03 0.02 -0.10 -0.08 12 1 0.11 0.04 0.07 0.44 0.24 0.13 0.24 -0.01 0.19 13 1 -0.24 -0.09 -0.03 -0.20 -0.02 -0.02 -0.02 0.13 -0.20 14 6 -0.01 -0.03 0.05 0.00 0.01 0.00 -0.14 0.00 0.07 15 1 0.23 -0.23 0.39 -0.19 0.27 -0.36 -0.02 -0.01 0.14 16 1 -0.12 0.06 -0.09 0.18 -0.16 0.40 -0.31 0.14 -0.04 17 6 -0.01 -0.07 0.01 -0.06 -0.03 -0.02 0.01 0.05 0.03 18 1 0.28 -0.29 0.42 -0.18 0.01 -0.13 -0.24 0.22 -0.28 19 1 -0.18 0.05 -0.24 -0.09 0.04 -0.03 0.28 -0.13 0.45 13 14 15 A A A Frequencies -- 562.0281 614.5655 618.2674 Red. masses -- 2.7387 1.8404 1.2964 Frc consts -- 0.5097 0.4095 0.2920 IR Inten -- 9.0200 6.2735 5.1197 Atom AN X Y Z X Y Z X Y Z 1 16 -0.07 -0.01 -0.02 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 2 8 0.02 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 3 8 -0.02 0.05 -0.09 0.03 0.02 0.07 -0.06 -0.01 -0.03 4 6 0.15 0.05 0.00 0.00 -0.05 0.06 0.03 -0.03 0.05 5 6 -0.05 -0.03 -0.02 0.01 -0.07 0.07 0.05 -0.03 0.04 6 1 0.14 -0.04 -0.08 -0.06 0.10 0.00 0.00 0.02 0.02 7 6 0.14 -0.06 -0.07 -0.04 0.10 0.02 0.02 0.00 0.04 8 6 -0.10 -0.04 0.06 0.06 -0.06 -0.05 -0.02 0.03 -0.03 9 6 0.07 -0.08 0.11 0.00 0.03 -0.07 0.02 0.06 -0.02 10 6 -0.06 -0.06 0.00 0.04 0.09 -0.10 -0.02 0.00 0.02 11 1 -0.13 -0.06 0.07 0.01 -0.02 -0.12 -0.05 0.04 -0.05 12 1 0.32 -0.02 0.19 -0.08 0.04 0.01 0.11 0.07 -0.03 13 1 -0.24 0.02 -0.04 0.12 0.05 -0.08 -0.02 -0.05 0.01 14 6 -0.03 0.02 0.04 -0.04 -0.01 0.01 0.01 0.00 -0.01 15 1 0.12 0.08 0.07 -0.03 -0.01 0.01 0.34 -0.29 0.47 16 1 -0.14 0.11 0.10 -0.09 0.03 -0.05 -0.34 0.32 -0.54 17 6 0.06 0.12 0.03 -0.03 -0.03 0.00 -0.01 0.00 0.00 18 1 0.16 -0.16 0.39 0.28 -0.29 0.45 -0.07 0.05 -0.10 19 1 -0.21 0.48 -0.25 -0.38 0.27 -0.52 0.02 -0.02 0.04 16 17 18 A A A Frequencies -- 630.4324 698.0368 751.3025 Red. masses -- 6.4504 3.5325 4.7989 Frc consts -- 1.5105 1.0141 1.5960 IR Inten -- 59.8112 47.3916 3.1266 Atom AN X Y Z X Y Z X Y Z 1 16 0.12 -0.15 -0.12 -0.12 0.01 -0.05 -0.01 0.01 0.02 2 8 0.00 -0.09 0.03 0.01 0.03 -0.02 0.01 0.00 0.01 3 8 -0.10 0.37 0.26 0.09 -0.04 -0.03 0.09 0.03 0.07 4 6 0.00 0.02 -0.07 0.03 -0.02 -0.01 0.18 -0.17 0.28 5 6 -0.09 -0.06 -0.04 -0.10 -0.03 -0.09 -0.21 0.17 -0.27 6 1 0.04 0.06 -0.01 0.30 0.07 0.34 -0.16 0.04 -0.23 7 6 0.07 0.04 0.06 0.15 0.10 0.28 -0.05 -0.01 -0.15 8 6 -0.07 0.00 0.00 0.09 -0.11 -0.04 0.04 -0.02 0.01 9 6 0.04 0.00 -0.02 0.06 0.05 -0.03 -0.03 -0.05 0.02 10 6 -0.02 0.02 -0.05 0.04 0.03 0.00 0.01 0.04 -0.06 11 1 -0.47 0.05 -0.25 0.09 -0.15 0.01 0.08 -0.05 0.06 12 1 0.07 0.02 0.01 -0.27 -0.01 -0.04 -0.13 -0.05 0.06 13 1 -0.25 -0.07 -0.13 -0.35 -0.26 -0.16 0.25 0.22 0.05 14 6 -0.06 -0.01 0.04 -0.05 -0.03 0.03 -0.02 -0.01 0.04 15 1 0.05 0.09 -0.01 0.04 0.03 0.02 0.20 -0.22 0.37 16 1 -0.12 0.03 0.22 -0.07 -0.02 0.18 -0.02 -0.01 0.02 17 6 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 -0.02 18 1 -0.24 0.05 -0.17 -0.28 0.06 -0.20 -0.21 0.19 -0.34 19 1 0.16 -0.04 0.33 0.14 -0.01 0.32 -0.03 -0.02 -0.07 19 20 21 A A A Frequencies -- 821.3053 837.5970 864.4515 Red. masses -- 2.3189 3.9198 1.8651 Frc consts -- 0.9216 1.6203 0.8212 IR Inten -- 14.0378 3.1145 15.1181 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.02 0.02 -0.01 0.00 0.01 0.01 0.01 2 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 3 8 0.00 0.00 0.00 -0.11 0.02 -0.12 -0.03 0.03 -0.02 4 6 0.02 -0.06 -0.05 -0.06 -0.08 0.05 -0.02 0.07 0.07 5 6 -0.06 0.00 0.09 0.05 0.08 0.00 0.03 -0.06 -0.05 6 1 0.06 0.03 -0.23 0.04 0.08 0.12 -0.33 -0.07 -0.11 7 6 0.07 -0.08 -0.14 0.03 0.14 0.06 -0.09 -0.04 -0.03 8 6 0.05 0.10 0.00 -0.08 0.07 0.16 0.01 -0.11 -0.05 9 6 0.09 0.10 0.00 0.09 -0.20 0.12 0.07 0.03 0.03 10 6 0.07 0.01 0.07 0.13 0.09 -0.18 0.05 0.00 0.06 11 1 0.12 0.14 -0.01 -0.05 0.12 0.12 -0.19 -0.18 -0.05 12 1 -0.51 -0.06 -0.33 -0.35 -0.25 0.12 -0.51 -0.08 -0.08 13 1 -0.52 -0.03 -0.12 -0.42 0.13 -0.32 -0.41 -0.12 -0.10 14 6 -0.12 0.00 0.08 0.07 0.05 -0.02 0.05 -0.03 -0.06 15 1 -0.20 -0.07 0.10 -0.09 -0.09 0.03 0.24 0.10 -0.09 16 1 -0.12 0.00 0.01 0.22 -0.07 -0.18 -0.06 0.06 0.07 17 6 -0.02 -0.08 -0.04 -0.08 -0.10 0.00 0.00 0.09 0.05 18 1 -0.13 -0.20 0.02 0.02 -0.01 -0.05 0.27 0.27 0.00 19 1 -0.04 0.03 0.01 -0.08 -0.24 -0.14 0.02 -0.13 -0.12 22 23 24 A A A Frequencies -- 932.0451 948.8258 966.8583 Red. masses -- 1.7884 1.5848 1.5876 Frc consts -- 0.9153 0.8406 0.8744 IR Inten -- 7.2911 9.8301 3.1970 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 8 -0.02 0.03 0.01 0.03 -0.01 0.02 0.03 -0.02 0.02 4 6 -0.02 0.00 0.00 -0.03 -0.01 0.01 0.01 0.00 0.01 5 6 0.01 0.05 0.02 -0.01 -0.01 0.00 0.00 0.01 -0.01 6 1 0.12 0.01 -0.05 0.26 0.02 0.01 -0.26 0.00 -0.09 7 6 0.08 -0.05 -0.03 0.12 -0.02 -0.05 -0.06 0.02 0.01 8 6 0.02 -0.15 -0.09 0.00 0.05 0.01 -0.02 0.02 0.00 9 6 -0.05 0.02 0.00 -0.06 0.01 -0.03 -0.12 -0.04 -0.05 10 6 0.01 0.02 0.04 0.03 0.03 -0.01 0.14 0.02 0.05 11 1 -0.11 -0.15 -0.11 0.09 0.07 0.03 0.05 0.03 0.01 12 1 0.13 0.10 0.26 0.30 0.08 0.03 0.53 0.09 0.12 13 1 -0.18 0.05 -0.01 -0.13 0.10 -0.05 -0.63 -0.19 -0.23 14 6 0.03 0.12 0.05 -0.02 -0.06 -0.02 0.01 -0.01 -0.01 15 1 -0.47 -0.26 0.15 0.21 0.13 -0.07 0.06 0.02 -0.01 16 1 0.41 -0.20 -0.38 -0.21 0.09 0.19 -0.02 0.01 0.03 17 6 -0.03 0.00 0.02 -0.11 0.00 0.08 0.04 -0.01 -0.03 18 1 0.11 0.10 -0.02 0.37 0.33 -0.06 -0.14 -0.13 0.02 19 1 -0.01 -0.18 -0.08 -0.05 -0.52 -0.26 0.01 0.19 0.09 25 26 27 A A A Frequencies -- 1029.6130 1035.9565 1042.0024 Red. masses -- 1.3837 3.1409 1.4158 Frc consts -- 0.8642 1.9861 0.9057 IR Inten -- 15.1430 66.3388 132.8254 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 2 8 0.00 -0.01 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 3 8 0.02 -0.01 0.01 0.20 -0.08 0.08 0.04 -0.01 0.02 4 6 0.03 -0.03 0.04 0.02 0.00 -0.02 0.00 0.01 -0.01 5 6 -0.01 0.01 -0.02 0.03 -0.06 0.01 -0.02 0.01 -0.04 6 1 -0.05 0.04 -0.06 0.15 0.06 0.09 0.06 -0.03 0.06 7 6 0.01 0.01 0.01 -0.04 0.06 -0.01 -0.01 0.01 -0.01 8 6 -0.03 0.01 -0.01 -0.29 0.08 -0.07 -0.06 0.01 0.01 9 6 0.01 -0.01 0.00 0.05 0.00 0.01 0.01 0.02 -0.01 10 6 0.00 0.00 0.00 0.01 -0.03 0.01 0.01 0.00 -0.01 11 1 -0.03 -0.01 0.00 -0.45 -0.13 0.01 -0.10 -0.11 0.11 12 1 -0.01 -0.01 -0.04 -0.08 -0.11 -0.44 -0.01 -0.01 -0.12 13 1 0.01 0.00 0.00 -0.09 -0.04 -0.03 -0.02 -0.05 -0.03 14 6 0.03 -0.02 0.04 -0.02 0.10 -0.04 0.08 -0.05 0.12 15 1 -0.10 0.07 -0.13 0.01 -0.26 0.33 -0.37 0.26 -0.45 16 1 -0.08 0.08 -0.15 0.32 -0.20 0.06 -0.28 0.27 -0.52 17 6 -0.09 0.07 -0.12 -0.01 0.02 0.03 0.02 -0.02 0.04 18 1 0.34 -0.28 0.50 0.09 0.10 -0.02 -0.08 0.11 -0.15 19 1 0.34 -0.30 0.49 -0.03 -0.05 -0.08 -0.10 0.07 -0.16 28 29 30 A A A Frequencies -- 1060.8686 1074.0078 1091.9272 Red. masses -- 2.0656 2.3435 1.9683 Frc consts -- 1.3697 1.5927 1.3827 IR Inten -- 9.5101 138.7846 118.8296 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.05 -0.02 0.00 -0.09 0.06 0.01 -0.09 0.04 2 8 0.00 -0.10 0.05 0.01 0.17 -0.10 0.00 0.15 -0.09 3 8 -0.03 0.01 -0.01 -0.02 0.01 -0.01 0.01 0.00 0.01 4 6 0.01 0.00 0.01 0.03 -0.01 -0.03 0.00 0.00 0.03 5 6 0.00 -0.02 0.00 -0.01 -0.03 -0.02 0.01 0.01 0.01 6 1 0.05 -0.35 0.27 -0.24 0.34 -0.42 0.45 -0.43 0.64 7 6 -0.01 -0.09 -0.03 0.02 0.06 0.02 -0.06 -0.06 -0.04 8 6 -0.01 -0.02 0.15 0.01 -0.01 0.12 -0.03 0.02 -0.02 9 6 -0.01 0.12 -0.10 0.01 0.03 -0.08 -0.01 0.04 0.01 10 6 0.03 0.04 -0.09 -0.01 -0.04 -0.01 0.03 0.04 -0.03 11 1 -0.02 -0.44 0.60 -0.10 -0.26 0.33 -0.11 -0.02 -0.03 12 1 0.00 0.13 -0.01 0.14 -0.02 -0.32 -0.11 0.06 0.20 13 1 0.08 -0.27 -0.13 0.16 -0.39 -0.03 -0.11 0.17 -0.04 14 6 -0.01 0.03 -0.01 -0.01 0.04 0.01 0.00 -0.01 -0.01 15 1 -0.01 -0.08 0.10 -0.10 -0.08 0.08 0.05 0.01 0.01 16 1 0.10 -0.07 0.06 0.11 -0.07 -0.01 -0.02 0.01 0.03 17 6 0.00 0.01 -0.01 -0.03 0.01 0.02 0.01 0.01 -0.03 18 1 0.02 -0.03 0.04 0.10 0.09 0.00 0.01 -0.08 0.08 19 1 0.03 0.00 0.04 0.00 -0.13 -0.05 0.05 0.06 0.09 31 32 33 A A A Frequencies -- 1118.4912 1145.9322 1195.4812 Red. masses -- 1.7408 1.1683 1.4604 Frc consts -- 1.2831 0.9039 1.2297 IR Inten -- 52.3574 3.5693 6.1200 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 2 8 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 0.01 0.00 3 8 -0.06 0.03 -0.02 -0.02 0.01 0.00 -0.01 0.02 0.01 4 6 0.04 -0.02 0.00 -0.05 0.01 0.04 0.09 -0.02 -0.07 5 6 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 -0.03 -0.12 -0.05 6 1 0.73 0.29 0.21 -0.22 -0.21 0.10 -0.32 -0.31 0.18 7 6 -0.14 0.10 -0.06 0.05 0.03 0.01 -0.04 0.00 0.04 8 6 0.08 -0.03 0.01 0.06 0.01 -0.03 -0.03 0.01 -0.01 9 6 0.00 -0.04 0.00 -0.01 -0.02 0.02 0.01 0.00 0.02 10 6 0.02 -0.06 0.08 -0.01 -0.01 0.00 0.00 0.02 0.00 11 1 0.16 -0.04 0.08 -0.12 -0.30 0.22 0.70 0.30 0.05 12 1 0.17 -0.10 -0.39 0.22 -0.09 -0.51 0.01 -0.01 -0.09 13 1 -0.09 -0.08 0.03 -0.12 0.62 0.08 -0.04 0.10 0.00 14 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.04 0.02 15 1 -0.04 -0.03 0.03 -0.01 -0.01 0.01 -0.15 -0.08 0.05 16 1 0.03 -0.02 -0.01 0.01 -0.01 -0.01 0.12 -0.06 -0.12 17 6 -0.01 0.03 0.01 0.01 -0.01 -0.01 -0.02 0.03 0.03 18 1 0.12 0.07 0.03 -0.06 -0.06 0.01 0.15 0.14 -0.01 19 1 0.00 0.01 0.00 0.00 0.04 0.03 0.00 -0.10 -0.06 34 35 36 A A A Frequencies -- 1198.6423 1225.2969 1258.0405 Red. masses -- 1.5002 2.2694 1.8268 Frc consts -- 1.2699 2.0074 1.7034 IR Inten -- 20.4592 13.9254 41.9391 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 3 8 -0.01 0.04 0.04 -0.01 -0.01 0.00 -0.01 0.01 0.00 4 6 -0.04 0.01 0.03 0.06 -0.01 -0.05 -0.01 0.00 0.02 5 6 0.03 0.06 0.05 -0.02 -0.09 -0.02 0.01 0.04 0.02 6 1 0.13 0.22 -0.16 -0.06 0.02 -0.01 -0.27 -0.47 0.34 7 6 0.02 0.00 0.00 -0.05 0.01 0.03 0.08 0.19 -0.13 8 6 -0.10 -0.02 -0.13 0.13 0.21 -0.13 0.01 -0.02 -0.05 9 6 0.03 -0.02 0.01 -0.03 -0.08 0.06 -0.01 -0.01 0.06 10 6 0.00 -0.03 0.00 0.01 -0.02 -0.01 -0.02 -0.04 0.07 11 1 0.61 -0.29 0.58 -0.33 -0.45 0.35 0.01 -0.05 0.01 12 1 -0.11 -0.01 0.16 -0.12 0.03 0.54 0.01 -0.02 -0.02 13 1 -0.03 0.02 0.00 0.04 -0.13 -0.01 0.14 -0.61 0.00 14 6 0.01 -0.02 -0.02 -0.03 0.02 0.03 0.00 -0.01 -0.01 15 1 0.14 0.07 -0.03 -0.23 -0.14 0.08 0.06 0.03 -0.01 16 1 -0.03 0.02 0.01 -0.10 0.05 0.05 -0.02 0.01 0.01 17 6 0.01 -0.02 -0.02 -0.02 0.02 0.02 -0.02 -0.02 0.00 18 1 -0.07 -0.07 0.01 0.13 0.12 -0.01 -0.17 -0.16 0.04 19 1 0.00 0.05 0.02 0.00 -0.02 -0.02 -0.02 -0.21 -0.13 37 38 39 A A A Frequencies -- 1311.3342 1312.7008 1330.4695 Red. masses -- 2.2553 2.4274 1.1567 Frc consts -- 2.2850 2.4644 1.2063 IR Inten -- 16.4340 0.2454 18.1641 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.00 0.02 0.18 -0.03 -0.14 0.04 0.03 -0.01 5 6 0.00 0.00 0.00 0.06 0.20 0.08 -0.04 -0.02 0.01 6 1 0.09 0.03 -0.06 -0.16 -0.07 0.04 0.05 0.07 -0.04 7 6 0.01 -0.13 0.02 -0.09 -0.04 0.08 -0.03 -0.03 0.02 8 6 0.03 0.01 -0.09 -0.02 -0.08 -0.03 0.02 0.02 -0.01 9 6 -0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 -0.01 0.01 10 6 -0.02 0.20 -0.07 0.00 0.03 -0.01 0.00 0.01 -0.01 11 1 0.04 -0.01 -0.02 -0.14 -0.15 0.02 -0.06 -0.04 0.02 12 1 0.22 -0.13 -0.59 0.05 -0.05 -0.20 0.01 0.00 0.00 13 1 0.18 -0.60 -0.12 -0.05 0.11 0.00 -0.01 0.03 0.00 14 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 -0.04 0.00 0.03 15 1 0.04 0.02 -0.01 -0.24 -0.17 0.06 0.38 0.29 -0.08 16 1 0.01 -0.02 -0.03 -0.37 0.26 0.41 0.28 -0.23 -0.33 17 6 0.01 -0.01 -0.01 -0.02 0.01 0.02 0.02 0.05 0.01 18 1 0.08 0.06 -0.03 -0.14 -0.11 0.03 -0.39 -0.27 0.10 19 1 0.00 0.15 0.10 0.03 -0.42 -0.26 0.05 -0.43 -0.28 40 41 42 A A A Frequencies -- 1350.8158 1736.9563 1790.8908 Red. masses -- 1.4492 8.5747 9.7418 Frc consts -- 1.5580 15.2423 18.4089 IR Inten -- 40.2143 6.4265 6.4839 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 4 6 -0.07 0.06 0.08 0.00 -0.01 -0.01 0.29 0.54 0.12 5 6 0.01 -0.09 -0.07 0.00 0.01 0.00 -0.25 -0.07 0.12 6 1 0.14 0.11 -0.06 0.03 0.16 -0.17 0.09 0.07 -0.03 7 6 0.01 -0.02 -0.01 -0.02 0.03 0.03 -0.04 -0.03 0.01 8 6 -0.01 0.02 0.01 0.02 -0.03 -0.02 0.02 0.00 -0.01 9 6 0.00 0.00 0.00 -0.21 0.37 0.40 0.00 0.01 0.00 10 6 0.00 0.01 -0.01 0.21 -0.44 -0.33 0.00 -0.02 0.00 11 1 0.13 0.10 -0.03 0.02 0.16 -0.15 -0.02 -0.04 -0.01 12 1 0.00 0.00 0.00 -0.03 0.30 -0.12 0.00 0.01 0.00 13 1 0.02 -0.04 -0.01 0.06 0.11 -0.29 0.00 0.01 0.01 14 6 0.06 0.02 -0.03 0.00 0.00 0.00 0.21 0.03 -0.13 15 1 -0.42 -0.33 0.09 0.00 0.00 0.00 0.02 -0.12 -0.08 16 1 -0.21 0.20 0.27 0.00 0.00 0.00 0.08 0.11 0.01 17 6 0.05 0.06 0.00 0.00 0.01 0.00 -0.23 -0.44 -0.11 18 1 -0.44 -0.30 0.12 0.00 0.01 0.00 0.11 -0.18 -0.18 19 1 0.05 -0.32 -0.22 0.00 -0.01 0.00 -0.23 -0.07 0.12 43 44 45 A A A Frequencies -- 1803.4507 2705.5051 2720.2199 Red. masses -- 9.9223 1.0676 1.0705 Frc consts -- 19.0139 4.6041 4.6669 IR Inten -- 0.5005 55.5809 39.9310 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.08 0.28 0.11 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.54 0.01 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.03 0.06 0.01 -0.02 0.03 0.03 -0.34 0.63 0.62 7 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.03 -0.05 -0.04 8 6 -0.03 -0.03 0.01 0.02 -0.05 -0.05 0.00 0.00 0.00 9 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 11 1 0.09 0.04 -0.03 -0.34 0.70 0.62 0.02 -0.03 -0.03 12 1 0.00 -0.02 0.00 0.01 -0.05 0.01 0.00 0.02 0.00 13 1 0.00 0.00 0.01 0.00 0.00 0.02 0.03 0.02 -0.10 14 6 -0.42 -0.03 0.26 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.10 0.18 0.18 0.03 -0.06 -0.06 0.01 -0.01 -0.01 16 1 -0.16 -0.22 -0.02 -0.04 -0.04 0.00 -0.02 -0.02 0.00 17 6 -0.09 -0.19 -0.05 0.00 0.00 0.00 -0.02 0.01 0.02 18 1 0.01 -0.10 -0.07 0.00 0.00 0.00 0.07 -0.15 -0.14 19 1 -0.10 -0.03 0.05 0.00 0.00 0.00 0.16 0.06 -0.07 46 47 48 A A A Frequencies -- 2723.7117 2729.3836 2757.8798 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7833 4.7989 4.8051 IR Inten -- 78.8723 75.9142 100.4168 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 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 0.01 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.03 -0.06 -0.06 -0.10 0.18 0.18 0.03 -0.06 -0.06 7 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.06 11 1 0.03 -0.07 -0.06 0.01 -0.02 -0.01 0.00 -0.01 -0.01 12 1 0.00 0.01 0.00 0.00 0.00 0.00 0.07 -0.45 0.09 13 1 0.00 0.00 0.01 0.01 0.01 -0.04 0.25 0.14 -0.83 14 6 0.02 0.08 0.04 0.00 0.01 0.01 0.00 0.00 0.00 15 1 0.25 -0.43 -0.43 0.05 -0.08 -0.08 0.00 0.00 0.00 16 1 -0.47 -0.54 -0.01 -0.08 -0.09 0.00 0.00 0.00 0.00 17 6 -0.01 0.00 0.01 0.06 -0.02 -0.05 0.00 0.00 0.00 18 1 0.03 -0.07 -0.06 -0.20 0.45 0.40 0.00 0.00 0.00 19 1 0.11 0.04 -0.05 -0.60 -0.25 0.27 0.02 0.01 -0.01 49 50 51 A A A Frequencies -- 2773.0171 2781.0483 2789.7323 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9018 4.8095 4.8370 IR Inten -- 157.4940 169.4841 124.1993 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 -0.04 -0.04 0.00 0.01 0.01 0.02 -0.03 -0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 -0.07 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 10 6 -0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.04 0.04 -0.01 0.02 0.02 -0.01 0.01 0.01 12 1 -0.13 0.85 -0.17 -0.01 0.06 -0.01 -0.01 0.07 -0.01 13 1 0.13 0.07 -0.42 0.01 0.00 -0.03 0.02 0.01 -0.05 14 6 -0.01 0.00 0.00 0.05 0.00 -0.03 0.02 0.00 -0.02 15 1 0.02 -0.05 -0.05 -0.21 0.46 0.42 -0.10 0.22 0.20 16 1 0.05 0.06 0.00 -0.37 -0.48 -0.04 -0.19 -0.24 -0.02 17 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.02 0.05 0.01 18 1 -0.01 0.02 0.02 -0.12 0.22 0.21 0.24 -0.44 -0.42 19 1 0.03 0.01 -0.02 0.25 0.09 -0.12 -0.52 -0.18 0.25 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 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 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.691201611.197191862.17752 X 0.99514 0.07499 -0.06379 Y -0.07167 0.99603 0.05282 Z 0.06750 -0.04799 0.99656 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06514 0.05376 0.04651 Rotational constants (GHZ): 1.35726 1.12012 0.96916 Zero-point vibrational energy 353112.1 (Joules/Mol) 84.39583 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.10 159.84 255.42 325.74 422.00 (Kelvin) 435.59 497.01 523.29 564.64 640.88 677.14 737.00 808.63 884.22 889.55 907.05 1004.32 1080.96 1181.67 1205.11 1243.75 1341.00 1365.15 1391.09 1481.38 1490.51 1499.21 1526.35 1545.26 1571.04 1609.26 1648.74 1720.03 1724.58 1762.93 1810.04 1886.72 1888.68 1914.25 1943.52 2499.09 2576.69 2594.76 3892.61 3913.78 3918.81 3926.97 3967.97 3989.75 4001.30 4013.80 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144087 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099663 Sum of electronic and zero-point Energies= 0.102134 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067304 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.975 95.484 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.013 24.451 Vibration 1 0.596 1.975 4.605 Vibration 2 0.607 1.940 3.250 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143949D-45 -45.841792 -105.554627 Total V=0 0.104883D+17 16.020707 36.889040 Vib (Bot) 0.235173D-59 -59.628613 -137.299955 Vib (Bot) 1 0.371121D+01 0.569515 1.311357 Vib (Bot) 2 0.184316D+01 0.265563 0.611482 Vib (Bot) 3 0.113234D+01 0.053976 0.124284 Vib (Bot) 4 0.871325D+00 -0.059820 -0.137741 Vib (Bot) 5 0.650812D+00 -0.186544 -0.429534 Vib (Bot) 6 0.627184D+00 -0.202605 -0.466515 Vib (Bot) 7 0.535672D+00 -0.271101 -0.624234 Vib (Bot) 8 0.502700D+00 -0.298691 -0.687761 Vib (Bot) 9 0.456670D+00 -0.340397 -0.783794 Vib (Bot) 10 0.386411D+00 -0.412951 -0.950854 Vib (Bot) 11 0.358207D+00 -0.445866 -1.026644 Vib (Bot) 12 0.317348D+00 -0.498464 -1.147756 Vib (Bot) 13 0.275992D+00 -0.559103 -1.287383 Vib (Bot) 14 0.239322D+00 -0.621018 -1.429947 Vib (Bot) 15 0.236966D+00 -0.625315 -1.439841 Vib (V=0) 0.171351D+03 2.233886 5.143712 Vib (V=0) 1 0.424474D+01 0.627851 1.445680 Vib (V=0) 2 0.240977D+01 0.381976 0.879533 Vib (V=0) 3 0.173782D+01 0.240004 0.552629 Vib (V=0) 4 0.150459D+01 0.177419 0.408522 Vib (V=0) 5 0.132070D+01 0.120806 0.278166 Vib (V=0) 6 0.130210D+01 0.114643 0.263976 Vib (V=0) 7 0.123276D+01 0.090880 0.209259 Vib (V=0) 8 0.120902D+01 0.082433 0.189809 Vib (V=0) 9 0.117716D+01 0.070836 0.163106 Vib (V=0) 10 0.113191D+01 0.053813 0.123909 Vib (V=0) 11 0.111507D+01 0.047303 0.108918 Vib (V=0) 12 0.109221D+01 0.038305 0.088201 Vib (V=0) 13 0.107111D+01 0.029836 0.068700 Vib (V=0) 14 0.105432D+01 0.022974 0.052900 Vib (V=0) 15 0.105331D+01 0.022556 0.051938 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.715001D+06 5.854307 13.480039 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001318 -0.000028564 -0.000015078 2 8 -0.000002898 0.000026249 -0.000001936 3 8 -0.000020004 0.000001721 0.000000517 4 6 0.000008881 0.000005793 -0.000013949 5 6 0.000002513 0.000003493 0.000001081 6 1 0.000002467 -0.000000561 0.000000837 7 6 0.000002075 -0.000008884 0.000016329 8 6 0.000016184 -0.000003952 0.000017386 9 6 -0.000001634 0.000006710 -0.000008280 10 6 -0.000003735 0.000007088 0.000001603 11 1 0.000000821 -0.000001445 -0.000002836 12 1 -0.000001006 -0.000003549 0.000001135 13 1 0.000000891 -0.000000535 -0.000000518 14 6 0.000002749 -0.000000394 0.000005214 15 1 -0.000000934 -0.000000007 -0.000000072 16 1 -0.000003363 0.000001248 -0.000002097 17 6 -0.000004016 -0.000002372 -0.000001077 18 1 0.000001559 -0.000001342 0.000001461 19 1 0.000000766 -0.000000697 0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028564 RMS 0.000008064 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025204 RMS 0.000004070 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 --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02895 Eigenvalues --- 0.03559 0.03868 0.04373 0.04505 0.04940 Eigenvalues --- 0.05620 0.05753 0.08011 0.08482 0.08547 Eigenvalues --- 0.08719 0.09495 0.09668 0.09931 0.10450 Eigenvalues --- 0.10644 0.10689 0.13703 0.14378 0.15113 Eigenvalues --- 0.15567 0.16563 0.20018 0.25077 0.25910 Eigenvalues --- 0.26107 0.26826 0.26916 0.27071 0.27925 Eigenvalues --- 0.28085 0.28593 0.30252 0.32567 0.34547 Eigenvalues --- 0.36374 0.43388 0.48700 0.64547 0.77297 Eigenvalues --- 0.78145 Angle between quadratic step and forces= 65.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015219 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75120 0.00003 0.00000 0.00005 0.00005 2.75125 R2 3.21667 -0.00001 0.00000 -0.00011 -0.00011 3.21656 R3 3.55102 0.00001 0.00000 0.00013 0.00013 3.55116 R4 2.72881 0.00002 0.00000 0.00011 0.00011 2.72892 R5 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80502 R6 2.85327 0.00001 0.00000 0.00003 0.00003 2.85330 R7 2.52336 0.00000 0.00000 0.00000 0.00000 2.52336 R8 2.88506 0.00000 0.00000 -0.00001 -0.00001 2.88504 R9 2.51962 0.00000 0.00000 0.00000 0.00000 2.51962 R10 2.08720 0.00000 0.00000 -0.00001 -0.00001 2.08719 R11 2.82113 -0.00001 0.00000 -0.00005 -0.00005 2.82109 R12 2.86194 -0.00001 0.00000 -0.00005 -0.00005 2.86189 R13 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R14 2.53724 0.00000 0.00000 0.00001 0.00001 2.53725 R15 2.03987 0.00000 0.00000 0.00002 0.00002 2.03988 R16 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R18 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R19 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R20 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 A1 1.94222 0.00001 0.00000 0.00020 0.00020 1.94242 A2 1.86875 -0.00001 0.00000 -0.00014 -0.00014 1.86861 A3 1.69173 0.00000 0.00000 -0.00001 -0.00001 1.69172 A4 2.03444 0.00000 0.00000 0.00002 0.00002 2.03446 A5 1.96103 0.00000 0.00000 0.00001 0.00001 1.96104 A6 2.18225 0.00000 0.00000 0.00001 0.00001 2.18226 A7 2.13985 0.00000 0.00000 -0.00003 -0.00003 2.13983 A8 1.96107 0.00000 0.00000 -0.00001 -0.00001 1.96106 A9 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A10 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A11 1.81547 0.00000 0.00000 -0.00007 -0.00007 1.81540 A12 1.92097 0.00000 0.00000 0.00001 0.00001 1.92098 A13 1.82949 0.00000 0.00000 0.00002 0.00002 1.82951 A14 1.97246 0.00000 0.00000 -0.00001 -0.00001 1.97246 A15 1.92256 0.00000 0.00000 0.00002 0.00002 1.92258 A16 1.98932 0.00000 0.00000 0.00002 0.00002 1.98935 A17 1.89137 0.00000 0.00000 -0.00005 -0.00005 1.89132 A18 1.86396 0.00000 0.00000 -0.00006 -0.00006 1.86389 A19 1.80334 0.00000 0.00000 -0.00002 -0.00002 1.80332 A20 1.89800 0.00000 0.00000 0.00009 0.00009 1.89809 A21 1.99541 0.00000 0.00000 0.00001 0.00001 1.99541 A22 2.00214 0.00000 0.00000 0.00002 0.00002 2.00216 A23 2.00668 0.00000 0.00000 0.00001 0.00001 2.00670 A24 2.07736 0.00000 0.00000 0.00001 0.00001 2.07737 A25 2.19883 0.00000 0.00000 -0.00003 -0.00003 2.19880 A26 2.02638 0.00000 0.00000 0.00000 0.00000 2.02638 A27 2.07123 0.00000 0.00000 0.00002 0.00002 2.07125 A28 2.18556 0.00000 0.00000 -0.00002 -0.00002 2.18553 A29 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A30 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A31 1.97303 0.00000 0.00000 0.00001 0.00001 1.97305 A32 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A33 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A34 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 D1 1.88208 -0.00001 0.00000 -0.00025 -0.00025 1.88183 D2 -0.06203 0.00000 0.00000 -0.00015 -0.00015 -0.06218 D3 -0.92308 0.00000 0.00000 -0.00008 -0.00008 -0.92316 D4 1.19477 0.00000 0.00000 -0.00012 -0.00012 1.19465 D5 -2.94217 0.00000 0.00000 -0.00008 -0.00008 -2.94225 D6 1.08093 0.00000 0.00000 0.00009 0.00009 1.08102 D7 -3.08441 0.00000 0.00000 0.00005 0.00005 -3.08435 D8 -0.93816 0.00000 0.00000 0.00010 0.00010 -0.93807 D9 -0.99934 0.00000 0.00000 0.00008 0.00008 -0.99926 D10 1.04267 0.00000 0.00000 0.00013 0.00013 1.04280 D11 -3.12253 0.00000 0.00000 0.00011 0.00011 -3.12242 D12 0.00241 0.00000 0.00000 -0.00014 -0.00014 0.00227 D13 3.14089 0.00000 0.00000 -0.00020 -0.00020 3.14070 D14 -3.12772 0.00000 0.00000 -0.00025 -0.00025 -3.12797 D15 0.01076 0.00000 0.00000 -0.00030 -0.00030 0.01046 D16 -1.07974 0.00000 0.00000 0.00006 0.00006 -1.07968 D17 3.12031 0.00000 0.00000 0.00009 0.00009 3.12040 D18 0.87277 0.00000 0.00000 0.00005 0.00005 0.87282 D19 2.05071 0.00000 0.00000 0.00017 0.00017 2.05088 D20 -0.03242 0.00000 0.00000 0.00020 0.00020 -0.03223 D21 -2.27997 0.00000 0.00000 0.00016 0.00016 -2.27981 D22 3.13166 0.00000 0.00000 0.00012 0.00012 3.13177 D23 0.00910 0.00000 0.00000 0.00006 0.00006 0.00917 D24 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D25 -3.11991 0.00000 0.00000 -0.00005 -0.00005 -3.11996 D26 1.13993 0.00000 0.00000 0.00011 0.00011 1.14004 D27 -0.88006 0.00000 0.00000 0.00016 0.00016 -0.87990 D28 3.14044 0.00000 0.00000 0.00005 0.00005 3.14049 D29 -1.99868 0.00000 0.00000 0.00016 0.00016 -1.99852 D30 2.26451 0.00000 0.00000 0.00021 0.00021 2.26472 D31 0.00183 0.00000 0.00000 0.00010 0.00010 0.00193 D32 -3.13004 0.00000 0.00000 -0.00003 -0.00003 -3.13007 D33 -0.00169 0.00000 0.00000 -0.00011 -0.00011 -0.00180 D34 0.00816 0.00000 0.00000 -0.00008 -0.00008 0.00808 D35 3.13651 0.00000 0.00000 -0.00017 -0.00017 3.13635 D36 1.05798 0.00000 0.00000 -0.00003 -0.00003 1.05795 D37 -2.08996 0.00000 0.00000 -0.00001 -0.00001 -2.08997 D38 -0.88543 0.00000 0.00000 0.00004 0.00004 -0.88539 D39 2.24982 0.00000 0.00000 0.00005 0.00005 2.24987 D40 -3.12376 0.00000 0.00000 0.00001 0.00001 -3.12375 D41 0.01149 0.00000 0.00000 0.00003 0.00003 0.01152 D42 -1.10932 0.00000 0.00000 -0.00003 -0.00003 -1.10935 D43 2.00688 0.00000 0.00000 -0.00008 -0.00008 2.00680 D44 0.92829 0.00000 0.00000 -0.00007 -0.00007 0.92822 D45 -2.23869 0.00000 0.00000 -0.00013 -0.00013 -2.23882 D46 -3.09593 0.00000 0.00000 0.00003 0.00003 -3.09590 D47 0.02028 0.00000 0.00000 -0.00002 -0.00002 0.02025 D48 -0.03631 0.00000 0.00000 0.00001 0.00001 -0.03630 D49 3.11210 0.00000 0.00000 -0.00001 -0.00001 3.11209 D50 3.13272 0.00000 0.00000 0.00006 0.00006 3.13279 D51 -0.00206 0.00000 0.00000 0.00005 0.00005 -0.00201 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000551 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-7.987123D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4559 -DE/DX = 0.0 ! ! R2 R(1,3) 1.7022 -DE/DX = 0.0 ! ! R3 R(1,7) 1.8791 -DE/DX = 0.0 ! ! R4 R(3,8) 1.444 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4844 -DE/DX = 0.0 ! ! R6 R(4,7) 1.5099 -DE/DX = 0.0 ! ! R7 R(4,17) 1.3353 -DE/DX = 0.0 ! ! R8 R(5,8) 1.5267 -DE/DX = 0.0 ! ! R9 R(5,14) 1.3333 -DE/DX = 0.0 ! ! R10 R(6,7) 1.1045 -DE/DX = 0.0 ! ! R11 R(7,10) 1.4929 -DE/DX = 0.0 ! ! R12 R(8,9) 1.5145 -DE/DX = 0.0 ! ! R13 R(8,11) 1.1084 -DE/DX = 0.0 ! ! R14 R(9,10) 1.3426 -DE/DX = 0.0 ! ! R15 R(9,12) 1.0795 -DE/DX = 0.0 ! ! R16 R(10,13) 1.083 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0811 -DE/DX = 0.0 ! ! R18 R(14,16) 1.082 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0799 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.2812 -DE/DX = 0.0 ! ! A2 A(2,1,7) 107.0716 -DE/DX = 0.0 ! ! A3 A(3,1,7) 96.9288 -DE/DX = 0.0 ! ! A4 A(1,3,8) 116.5648 -DE/DX = 0.0 ! ! A5 A(5,4,7) 112.3585 -DE/DX = 0.0 ! ! A6 A(5,4,17) 125.0336 -DE/DX = 0.0 ! ! A7 A(7,4,17) 122.6045 -DE/DX = 0.0 ! ! A8 A(4,5,8) 112.3608 -DE/DX = 0.0 ! ! A9 A(4,5,14) 125.5855 -DE/DX = 0.0 ! ! A10 A(8,5,14) 122.0535 -DE/DX = 0.0 ! ! A11 A(1,7,4) 104.0189 -DE/DX = 0.0 ! ! A12 A(1,7,6) 110.0632 -DE/DX = 0.0 ! ! A13 A(1,7,10) 104.8221 -DE/DX = 0.0 ! ! A14 A(4,7,6) 113.0138 -DE/DX = 0.0 ! ! A15 A(4,7,10) 110.1546 -DE/DX = 0.0 ! ! A16 A(6,7,10) 113.9799 -DE/DX = 0.0 ! ! A17 A(3,8,5) 108.3676 -DE/DX = 0.0 ! ! A18 A(3,8,9) 106.7968 -DE/DX = 0.0 ! ! A19 A(3,8,11) 103.324 -DE/DX = 0.0 ! ! A20 A(5,8,9) 108.7474 -DE/DX = 0.0 ! ! A21 A(5,8,11) 114.3284 -DE/DX = 0.0 ! ! A22 A(9,8,11) 114.714 -DE/DX = 0.0 ! ! A23 A(8,9,10) 114.9744 -DE/DX = 0.0 ! ! A24 A(8,9,12) 119.0237 -DE/DX = 0.0 ! ! A25 A(10,9,12) 125.9838 -DE/DX = 0.0 ! ! A26 A(7,10,9) 116.1033 -DE/DX = 0.0 ! ! A27 A(7,10,13) 118.6725 -DE/DX = 0.0 ! ! A28 A(9,10,13) 125.2231 -DE/DX = 0.0 ! ! A29 A(5,14,15) 123.5601 -DE/DX = 0.0 ! ! A30 A(5,14,16) 123.3897 -DE/DX = 0.0 ! ! A31 A(15,14,16) 113.0464 -DE/DX = 0.0 ! ! A32 A(4,17,18) 123.6087 -DE/DX = 0.0 ! ! A33 A(4,17,19) 123.4198 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.9636 -DE/DX = 0.0 ! ! D1 D(2,1,3,8) 107.8353 -DE/DX = 0.0 ! ! D2 D(7,1,3,8) -3.5539 -DE/DX = 0.0 ! ! D3 D(2,1,7,4) -52.8886 -DE/DX = 0.0 ! ! D4 D(2,1,7,6) 68.4554 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) -168.5739 -DE/DX = 0.0 ! ! D6 D(3,1,7,4) 61.9325 -DE/DX = 0.0 ! ! D7 D(3,1,7,6) -176.7235 -DE/DX = 0.0 ! ! D8 D(3,1,7,10) -53.7528 -DE/DX = 0.0 ! ! D9 D(1,3,8,5) -57.258 -DE/DX = 0.0 ! ! D10 D(1,3,8,9) 59.7405 -DE/DX = 0.0 ! ! D11 D(1,3,8,11) -178.9077 -DE/DX = 0.0 ! ! D12 D(7,4,5,8) 0.138 -DE/DX = 0.0 ! ! D13 D(7,4,5,14) 179.96 -DE/DX = 0.0 ! ! D14 D(17,4,5,8) -179.2053 -DE/DX = 0.0 ! ! D15 D(17,4,5,14) 0.6167 -DE/DX = 0.0 ! ! D16 D(5,4,7,1) -61.8646 -DE/DX = 0.0 ! ! D17 D(5,4,7,6) 178.7806 -DE/DX = 0.0 ! ! D18 D(5,4,7,10) 50.0058 -DE/DX = 0.0 ! ! D19 D(17,4,7,1) 117.4971 -DE/DX = 0.0 ! ! D20 D(17,4,7,6) -1.8577 -DE/DX = 0.0 ! ! D21 D(17,4,7,10) -130.6324 -DE/DX = 0.0 ! ! D22 D(5,4,17,18) 179.4308 -DE/DX = 0.0 ! ! D23 D(5,4,17,19) 0.5216 -DE/DX = 0.0 ! ! D24 D(7,4,17,18) 0.1517 -DE/DX = 0.0 ! ! D25 D(7,4,17,19) -178.7575 -DE/DX = 0.0 ! ! D26 D(4,5,8,3) 65.3134 -DE/DX = 0.0 ! ! D27 D(4,5,8,9) -50.4238 -DE/DX = 0.0 ! ! D28 D(4,5,8,11) 179.934 -DE/DX = 0.0 ! ! D29 D(14,5,8,3) -114.5158 -DE/DX = 0.0 ! ! D30 D(14,5,8,9) 129.747 -DE/DX = 0.0 ! ! D31 D(14,5,8,11) 0.1048 -DE/DX = 0.0 ! ! D32 D(4,5,14,15) -179.3382 -DE/DX = 0.0 ! ! D33 D(4,5,14,16) -0.0967 -DE/DX = 0.0 ! ! D34 D(8,5,14,15) 0.4676 -DE/DX = 0.0 ! ! D35 D(8,5,14,16) 179.709 -DE/DX = 0.0 ! ! D36 D(1,7,10,9) 60.6177 -DE/DX = 0.0 ! ! D37 D(1,7,10,13) -119.7456 -DE/DX = 0.0 ! ! D38 D(4,7,10,9) -50.7315 -DE/DX = 0.0 ! ! D39 D(4,7,10,13) 128.9053 -DE/DX = 0.0 ! ! D40 D(6,7,10,9) -178.9784 -DE/DX = 0.0 ! ! D41 D(6,7,10,13) 0.6583 -DE/DX = 0.0 ! ! D42 D(3,8,9,10) -63.5596 -DE/DX = 0.0 ! ! D43 D(3,8,9,12) 114.9858 -DE/DX = 0.0 ! ! D44 D(5,8,9,10) 53.1873 -DE/DX = 0.0 ! ! D45 D(5,8,9,12) -128.2673 -DE/DX = 0.0 ! ! D46 D(11,8,9,10) -177.3835 -DE/DX = 0.0 ! ! D47 D(11,8,9,12) 1.1618 -DE/DX = 0.0 ! ! D48 D(8,9,10,7) -2.0802 -DE/DX = 0.0 ! ! D49 D(8,9,10,13) 178.3099 -DE/DX = 0.0 ! ! D50 D(12,9,10,7) 179.4917 -DE/DX = 0.0 ! ! D51 D(12,9,10,13) -0.1181 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C8H8O2S1|CT1515|16-Dec-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|S,-1.6043168173,0.0747016823,-0.2340897887|O,- 1.7197831026,1.4195789764,-0.7795569664|O,-0.6269692838,-0.9101226482, -1.2201766487|C,0.8002597851,0.846827246,0.6644022137|C,1.4307511796,0 .0570755329,-0.4228434935|H,-0.8928150396,0.7397039511,2.0520789846|C, -0.4271428051,0.1713684253,1.2274205636|C,0.6811449325,-1.2422966125,- 0.7066604991|C,0.4648648793,-1.9750535168,0.6009762649|C,-0.1220304708 ,-1.2500663601,1.5667143803|H,1.1241523742,-1.8578158464,-1.5150163589 |H,0.7607908523,-3.0104132216,0.6762987701|H,-0.3777900241,-1.61512083 43,2.5537881616|C,2.5235503763,0.4064358494,-1.1021759504|H,2.94963220 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 20:39:39 2017.