Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10428. 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 19-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Chel etropic\II_OP_PM6_BS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.6987 -0.70985 0.10988 C 0.69872 0.70989 0.10993 C 1.90352 1.40887 -0.03019 C 3.11262 0.69771 -0.17035 C 3.1126 -0.69776 -0.1704 C 1.90348 -1.40888 -0.03028 C -0.64748 -1.34977 0.22003 C -0.64744 1.34984 0.22009 H 1.90918 2.49738 -0.03016 H 4.05593 1.24279 -0.28044 H 4.05589 -1.24287 -0.28052 H 1.90911 -2.49739 -0.03032 H -0.79222 -2.15933 -0.54497 H -0.7922 2.15939 -0.54489 H -0.77199 1.87939 1.2051 H -0.772 -1.87939 1.20501 S -1.8074 -0.00002 0.01023 O -2.77305 -0.00003 1.11564 O -2.31341 0.00004 -1.37497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4197 estimate D2E/DX2 ! ! R2 R(1,6) 1.3999 estimate D2E/DX2 ! ! R3 R(1,7) 1.4946 estimate D2E/DX2 ! ! R4 R(2,3) 1.3999 estimate D2E/DX2 ! ! R5 R(2,8) 1.4946 estimate D2E/DX2 ! ! R6 R(3,4) 1.4097 estimate D2E/DX2 ! ! R7 R(3,9) 1.0885 estimate D2E/DX2 ! ! R8 R(4,5) 1.3955 estimate D2E/DX2 ! ! R9 R(4,10) 1.095 estimate D2E/DX2 ! ! R10 R(5,6) 1.4097 estimate D2E/DX2 ! ! R11 R(5,11) 1.095 estimate D2E/DX2 ! ! R12 R(6,12) 1.0885 estimate D2E/DX2 ! ! R13 R(7,13) 1.1232 estimate D2E/DX2 ! ! R14 R(7,16) 1.1253 estimate D2E/DX2 ! ! R15 R(7,17) 1.792 estimate D2E/DX2 ! ! R16 R(8,14) 1.1232 estimate D2E/DX2 ! ! R17 R(8,15) 1.1253 estimate D2E/DX2 ! ! R18 R(8,17) 1.7921 estimate D2E/DX2 ! ! R19 R(17,18) 1.4678 estimate D2E/DX2 ! ! R20 R(17,19) 1.4747 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9554 estimate D2E/DX2 ! ! A2 A(2,1,7) 115.3508 estimate D2E/DX2 ! ! A3 A(6,1,7) 124.662 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.9545 estimate D2E/DX2 ! ! A5 A(1,2,8) 115.3513 estimate D2E/DX2 ! ! A6 A(3,2,8) 124.6624 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.7498 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.2498 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.0004 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.2955 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.8504 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.8541 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.2951 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.8545 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.8504 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.7496 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.2505 estimate D2E/DX2 ! ! A18 A(5,6,12) 119.9999 estimate D2E/DX2 ! ! A19 A(1,7,13) 111.9916 estimate D2E/DX2 ! ! A20 A(1,7,16) 111.45 estimate D2E/DX2 ! ! A21 A(1,7,17) 104.5889 estimate D2E/DX2 ! ! A22 A(13,7,16) 104.0453 estimate D2E/DX2 ! ! A23 A(13,7,17) 112.3177 estimate D2E/DX2 ! ! A24 A(16,7,17) 112.6669 estimate D2E/DX2 ! ! A25 A(2,8,14) 111.9933 estimate D2E/DX2 ! ! A26 A(2,8,15) 111.4525 estimate D2E/DX2 ! ! A27 A(2,8,17) 104.5861 estimate D2E/DX2 ! ! A28 A(14,8,15) 104.0479 estimate D2E/DX2 ! ! A29 A(14,8,17) 112.316 estimate D2E/DX2 ! ! A30 A(15,8,17) 112.6647 estimate D2E/DX2 ! ! A31 A(7,17,8) 97.7395 estimate D2E/DX2 ! ! A32 A(7,17,18) 109.7342 estimate D2E/DX2 ! ! A33 A(7,17,19) 109.3956 estimate D2E/DX2 ! ! A34 A(8,17,18) 109.7335 estimate D2E/DX2 ! ! A35 A(8,17,19) 109.3938 estimate D2E/DX2 ! ! A36 A(18,17,19) 118.7934 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0003 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 178.0429 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -178.0437 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0006 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0235 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.9604 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 177.8738 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -2.1893 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 131.978 estimate D2E/DX2 ! ! D10 D(2,1,7,16) -111.9254 estimate D2E/DX2 ! ! D11 D(2,1,7,17) 10.0874 estimate D2E/DX2 ! ! D12 D(6,1,7,13) -45.9611 estimate D2E/DX2 ! ! D13 D(6,1,7,16) 70.1356 estimate D2E/DX2 ! ! D14 D(6,1,7,17) -167.8517 estimate D2E/DX2 ! ! D15 D(1,2,3,4) -0.0231 estimate D2E/DX2 ! ! D16 D(1,2,3,9) -179.9601 estimate D2E/DX2 ! ! D17 D(8,2,3,4) -177.873 estimate D2E/DX2 ! ! D18 D(8,2,3,9) 2.19 estimate D2E/DX2 ! ! D19 D(1,2,8,14) -131.9733 estimate D2E/DX2 ! ! D20 D(1,2,8,15) 111.9241 estimate D2E/DX2 ! ! D21 D(1,2,8,17) -10.0857 estimate D2E/DX2 ! ! D22 D(3,2,8,14) 45.9653 estimate D2E/DX2 ! ! D23 D(3,2,8,15) -70.1373 estimate D2E/DX2 ! ! D24 D(3,2,8,17) 167.8529 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 0.0234 estimate D2E/DX2 ! ! D26 D(2,3,4,10) 179.9769 estimate D2E/DX2 ! ! D27 D(9,3,4,5) 179.9605 estimate D2E/DX2 ! ! D28 D(9,3,4,10) -0.086 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D30 D(3,4,5,11) 179.9534 estimate D2E/DX2 ! ! D31 D(10,4,5,6) -179.9536 estimate D2E/DX2 ! ! D32 D(10,4,5,11) -0.0001 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0235 estimate D2E/DX2 ! ! D34 D(4,5,6,12) -179.9605 estimate D2E/DX2 ! ! D35 D(11,5,6,1) -179.9769 estimate D2E/DX2 ! ! D36 D(11,5,6,12) 0.0861 estimate D2E/DX2 ! ! D37 D(1,7,17,8) -13.9231 estimate D2E/DX2 ! ! D38 D(1,7,17,18) -128.1758 estimate D2E/DX2 ! ! D39 D(1,7,17,19) 99.8505 estimate D2E/DX2 ! ! D40 D(13,7,17,8) -135.5993 estimate D2E/DX2 ! ! D41 D(13,7,17,18) 110.1479 estimate D2E/DX2 ! ! D42 D(13,7,17,19) -21.8258 estimate D2E/DX2 ! ! D43 D(16,7,17,8) 107.2886 estimate D2E/DX2 ! ! D44 D(16,7,17,18) -6.9642 estimate D2E/DX2 ! ! D45 D(16,7,17,19) -138.9379 estimate D2E/DX2 ! ! D46 D(2,8,17,7) 13.9226 estimate D2E/DX2 ! ! D47 D(2,8,17,18) 128.1759 estimate D2E/DX2 ! ! D48 D(2,8,17,19) -99.8524 estimate D2E/DX2 ! ! D49 D(14,8,17,7) 135.5982 estimate D2E/DX2 ! ! D50 D(14,8,17,18) -110.1485 estimate D2E/DX2 ! ! D51 D(14,8,17,19) 21.8231 estimate D2E/DX2 ! ! D52 D(15,8,17,7) -107.289 estimate D2E/DX2 ! ! D53 D(15,8,17,18) 6.9643 estimate D2E/DX2 ! ! D54 D(15,8,17,19) 138.936 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698703 -0.709854 0.109882 2 6 0 0.698721 0.709887 0.109925 3 6 0 1.903522 1.408868 -0.030190 4 6 0 3.112618 0.697706 -0.170352 5 6 0 3.112596 -0.697756 -0.170397 6 6 0 1.903476 -1.408879 -0.030280 7 6 0 -0.647484 -1.349769 0.220026 8 6 0 -0.647436 1.349836 0.220092 9 1 0 1.909184 2.497380 -0.030155 10 1 0 4.055934 1.242791 -0.280442 11 1 0 4.055894 -1.242872 -0.280524 12 1 0 1.909105 -2.497390 -0.030315 13 1 0 -0.792221 -2.159329 -0.544971 14 1 0 -0.792199 2.159388 -0.544893 15 1 0 -0.771994 1.879394 1.205101 16 1 0 -0.771997 -1.879391 1.205011 17 16 0 -1.807397 -0.000015 0.010226 18 8 0 -2.773048 -0.000034 1.115636 19 8 0 -2.313408 0.000038 -1.374972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419741 0.000000 3 C 2.441350 1.399911 0.000000 4 C 2.808334 2.430145 1.409720 0.000000 5 C 2.430140 2.808350 2.432978 1.395462 0.000000 6 C 1.399914 2.441365 2.817747 2.432970 1.409716 7 C 1.494604 2.463041 3.765676 4.299176 3.836112 8 C 2.463039 1.494594 2.563886 3.836108 4.299181 9 H 3.430922 2.163325 1.088527 2.169501 3.417128 10 H 3.903354 3.421586 2.173266 1.095026 2.160490 11 H 3.421587 3.903374 3.424485 2.160498 1.095030 12 H 2.163334 3.430936 3.906262 3.417118 2.169492 13 H 2.180061 3.299121 4.501562 4.852912 4.186179 14 H 3.299101 2.180065 2.845191 4.186214 4.852931 15 H 3.172800 2.174893 2.984246 4.287012 4.860426 16 H 2.174875 3.172788 4.415515 4.860379 4.286965 17 S 2.606595 2.606632 3.969572 4.972522 4.972504 18 O 3.683536 3.683561 5.016795 6.064789 6.064776 19 O 3.432426 3.432452 4.644969 5.601750 5.601735 6 7 8 9 10 6 C 0.000000 7 C 2.563892 0.000000 8 C 3.765680 2.699605 0.000000 9 H 3.906263 4.625981 2.813501 0.000000 10 H 3.424472 5.393883 4.731140 2.499034 0.000000 11 H 2.173266 4.731146 5.393891 4.319784 2.485663 12 H 1.088526 2.813512 4.625987 4.994770 4.319768 13 H 2.845148 1.123190 3.594513 5.408102 5.928659 14 H 4.501557 3.594472 1.123180 2.770679 4.941101 15 H 4.415546 3.378368 1.125251 3.016037 5.091266 16 H 2.984205 1.125255 3.378385 5.279251 5.938309 17 S 3.969524 1.791996 1.792108 4.477900 6.000642 18 O 5.016756 2.672438 2.672522 5.428923 7.080158 19 O 4.644928 2.672321 2.672386 5.086800 6.581105 11 12 13 14 15 11 H 0.000000 12 H 2.499024 0.000000 13 H 4.941057 2.770617 0.000000 14 H 5.928682 5.408088 4.318717 0.000000 15 H 5.938361 5.279279 4.401641 1.772367 0.000000 16 H 5.091218 3.016001 1.772346 4.401626 3.758785 17 S 6.000618 4.477825 2.449788 2.449858 2.456006 18 O 7.080138 5.428862 3.368063 3.368119 2.746720 19 O 6.581083 5.086734 2.768714 2.768736 3.544674 16 17 18 19 16 H 0.000000 17 S 2.455935 0.000000 18 O 2.746666 1.467792 0.000000 19 O 3.544646 1.474727 2.532666 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694978 -0.709850 -0.128205 2 6 0 -0.694995 0.709891 -0.128203 3 6 0 -1.903643 1.408868 -0.026446 4 6 0 -3.116584 0.697703 0.075176 5 6 0 -3.116563 -0.697759 0.075177 6 6 0 -1.903599 -1.408879 -0.026445 7 6 0 0.654030 -1.349762 -0.195509 8 6 0 0.653984 1.349843 -0.195489 9 1 0 -1.909301 2.497380 -0.026625 10 1 0 -4.062924 1.242785 0.155233 11 1 0 -4.062885 -1.242878 0.155236 12 1 0 -1.909226 -2.497390 -0.026625 13 1 0 0.774370 -2.159347 0.573678 14 1 0 0.774349 2.159370 0.573739 15 1 0 0.809799 1.879432 -1.176022 16 1 0 0.809801 -1.879353 -1.176053 17 16 0 1.806685 -0.000016 0.051111 18 8 0 2.806997 0.000000 -1.023034 19 8 0 2.268395 -0.000008 1.451699 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4916199 0.6713037 0.5982989 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 339.7428280039 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=1902581. 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) = -0.985302547921E-01 A.U. after 20 cycles NFock= 19 Conv=0.38D-08 -V/T= 0.9971 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16313 -1.11196 -1.03209 -1.02407 -0.99191 Alpha occ. eigenvalues -- -0.90839 -0.89085 -0.79128 -0.75678 -0.72431 Alpha occ. eigenvalues -- -0.64359 -0.59992 -0.59710 -0.58901 -0.55578 Alpha occ. eigenvalues -- -0.54409 -0.53751 -0.53032 -0.52596 -0.51944 Alpha occ. eigenvalues -- -0.47889 -0.47536 -0.45889 -0.42941 -0.42271 Alpha occ. eigenvalues -- -0.41619 -0.40482 -0.37098 -0.36145 Alpha virt. eigenvalues -- -0.00876 -0.00792 0.01704 0.07578 0.09468 Alpha virt. eigenvalues -- 0.10110 0.11925 0.12622 0.13414 0.14499 Alpha virt. eigenvalues -- 0.15761 0.16244 0.16354 0.16608 0.16898 Alpha virt. eigenvalues -- 0.17317 0.18572 0.19511 0.20073 0.20188 Alpha virt. eigenvalues -- 0.20763 0.21044 0.21386 0.30579 0.31095 Alpha virt. eigenvalues -- 0.31300 0.32793 0.34429 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.961626 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.961617 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166392 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137493 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137501 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166389 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.780695 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.780659 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843563 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847874 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847872 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843565 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.773526 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.773541 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772765 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772748 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.593392 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.920351 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.918430 Mulliken charges: 1 1 C 0.038374 2 C 0.038383 3 C -0.166392 4 C -0.137493 5 C -0.137501 6 C -0.166389 7 C -0.780695 8 C -0.780659 9 H 0.156437 10 H 0.152126 11 H 0.152128 12 H 0.156435 13 H 0.226474 14 H 0.226459 15 H 0.227235 16 H 0.227252 17 S 2.406608 18 O -0.920351 19 O -0.918430 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.038374 2 C 0.038383 3 C -0.009954 4 C 0.014633 5 C 0.014626 6 C -0.009953 7 C -0.326969 8 C -0.326965 17 S 2.406608 18 O -0.920351 19 O -0.918430 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6069 Y= -0.0004 Z= -1.1971 Tot= 5.7333 N-N= 3.397428280039D+02 E-N=-6.076492439615D+02 KE=-3.432113592801D+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 6 0.003701296 -0.003336771 -0.001710002 2 6 0.003701472 0.003334821 -0.001709529 3 6 0.000031595 -0.005519782 0.000878057 4 6 -0.005032829 0.002651656 0.001002702 5 6 -0.005030637 -0.002650069 0.001002006 6 6 0.000027128 0.005520492 0.000879234 7 6 -0.002864138 -0.001768531 0.000235531 8 6 -0.002891916 0.001736206 0.000234127 9 1 -0.000022161 -0.000555419 -0.000211794 10 1 -0.003301802 -0.000935104 0.000288018 11 1 -0.003303181 0.000936710 0.000288295 12 1 -0.000023377 0.000555054 -0.000211586 13 1 0.001094869 0.005676773 0.004930460 14 1 0.001095186 -0.005676311 0.004930880 15 1 0.000392972 -0.004275039 -0.007272974 16 1 0.000391414 0.004274579 -0.007269725 17 16 -0.010528708 0.000031922 -0.006519539 18 8 0.014133599 0.000000382 -0.015222222 19 8 0.008429217 -0.000001569 0.025458062 ------------------------------------------------------------------- Cartesian Forces: Max 0.025458062 RMS 0.005610165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026804775 RMS 0.004241869 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00594 0.01134 0.01371 0.01574 0.02006 Eigenvalues --- 0.02020 0.02025 0.02049 0.02068 0.02090 Eigenvalues --- 0.03096 0.04761 0.05719 0.05896 0.06452 Eigenvalues --- 0.07933 0.08460 0.08505 0.08906 0.09326 Eigenvalues --- 0.10521 0.13250 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22533 0.23166 0.23833 Eigenvalues --- 0.24572 0.26330 0.26479 0.31037 0.31037 Eigenvalues --- 0.31242 0.31244 0.31630 0.32629 0.34238 Eigenvalues --- 0.34238 0.34983 0.34984 0.38580 0.40803 Eigenvalues --- 0.43339 0.44967 0.44988 0.45986 0.85694 Eigenvalues --- 0.88414 RFO step: Lambda=-4.06545481D-03 EMin= 5.93584610D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02830496 RMS(Int)= 0.00036909 Iteration 2 RMS(Cart)= 0.00050224 RMS(Int)= 0.00004260 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00004260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68292 -0.00193 0.00000 -0.00461 -0.00458 2.67834 R2 2.64545 -0.00895 0.00000 -0.01940 -0.01940 2.62605 R3 2.82439 -0.00508 0.00000 -0.01534 -0.01533 2.80906 R4 2.64545 -0.00895 0.00000 -0.01939 -0.01939 2.62606 R5 2.82437 -0.00508 0.00000 -0.01533 -0.01532 2.80905 R6 2.66398 -0.00874 0.00000 -0.01970 -0.01970 2.64428 R7 2.05702 -0.00056 0.00000 -0.00157 -0.00157 2.05545 R8 2.63704 -0.00118 0.00000 -0.00261 -0.00261 2.63443 R9 2.06930 -0.00334 0.00000 -0.00964 -0.00964 2.05966 R10 2.66398 -0.00874 0.00000 -0.01969 -0.01969 2.64428 R11 2.06931 -0.00334 0.00000 -0.00964 -0.00964 2.05966 R12 2.05702 -0.00056 0.00000 -0.00157 -0.00157 2.05545 R13 2.12252 -0.00759 0.00000 -0.02398 -0.02398 2.09854 R14 2.12642 -0.00842 0.00000 -0.02677 -0.02677 2.09965 R15 3.38638 -0.00870 0.00000 -0.03178 -0.03180 3.35459 R16 2.12250 -0.00759 0.00000 -0.02398 -0.02398 2.09852 R17 2.12642 -0.00842 0.00000 -0.02678 -0.02678 2.09963 R18 3.38659 -0.00874 0.00000 -0.03193 -0.03195 3.35465 R19 2.77372 -0.02076 0.00000 -0.02338 -0.02338 2.75035 R20 2.78683 -0.02680 0.00000 -0.03113 -0.03113 2.75570 A1 2.09362 0.00097 0.00000 0.00391 0.00390 2.09752 A2 2.01325 -0.00071 0.00000 -0.00163 -0.00177 2.01148 A3 2.17576 -0.00025 0.00000 -0.00170 -0.00171 2.17405 A4 2.09360 0.00097 0.00000 0.00391 0.00391 2.09751 A5 2.01326 -0.00071 0.00000 -0.00163 -0.00176 2.01150 A6 2.17577 -0.00025 0.00000 -0.00171 -0.00172 2.17405 A7 2.09003 -0.00175 0.00000 -0.00748 -0.00748 2.08255 A8 2.09875 0.00088 0.00000 0.00377 0.00377 2.10252 A9 2.09440 0.00087 0.00000 0.00370 0.00370 2.09810 A10 2.09955 0.00078 0.00000 0.00357 0.00357 2.10312 A11 2.09178 -0.00126 0.00000 -0.00707 -0.00707 2.08471 A12 2.09185 0.00048 0.00000 0.00350 0.00350 2.09535 A13 2.09955 0.00078 0.00000 0.00357 0.00357 2.10312 A14 2.09186 0.00048 0.00000 0.00350 0.00349 2.09535 A15 2.09178 -0.00126 0.00000 -0.00707 -0.00707 2.08471 A16 2.09002 -0.00175 0.00000 -0.00748 -0.00748 2.08255 A17 2.09877 0.00088 0.00000 0.00376 0.00376 2.10253 A18 2.09439 0.00087 0.00000 0.00371 0.00371 2.09810 A19 1.95462 0.00016 0.00000 0.00413 0.00418 1.95880 A20 1.94517 0.00004 0.00000 -0.00267 -0.00269 1.94248 A21 1.82542 0.00007 0.00000 0.00207 0.00192 1.82735 A22 1.81593 0.00022 0.00000 0.00224 0.00224 1.81817 A23 1.96031 0.00032 0.00000 0.00491 0.00488 1.96520 A24 1.96641 -0.00081 0.00000 -0.01086 -0.01078 1.95562 A25 1.95465 0.00015 0.00000 0.00412 0.00417 1.95882 A26 1.94521 0.00003 0.00000 -0.00268 -0.00270 1.94252 A27 1.82537 0.00008 0.00000 0.00211 0.00196 1.82733 A28 1.81598 0.00022 0.00000 0.00223 0.00223 1.81821 A29 1.96028 0.00032 0.00000 0.00490 0.00488 1.96516 A30 1.96637 -0.00081 0.00000 -0.01086 -0.01078 1.95559 A31 1.70588 0.00146 0.00000 0.00984 0.00970 1.71558 A32 1.91522 -0.00050 0.00000 -0.00377 -0.00369 1.91153 A33 1.90931 -0.00019 0.00000 0.00110 0.00107 1.91039 A34 1.91521 -0.00050 0.00000 -0.00377 -0.00369 1.91152 A35 1.90928 -0.00019 0.00000 0.00110 0.00108 1.91036 A36 2.07334 0.00016 0.00000 -0.00221 -0.00224 2.07110 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.10743 0.00039 0.00000 0.01765 0.01771 3.12514 D3 -3.10745 -0.00039 0.00000 -0.01765 -0.01771 -3.12516 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 0.00041 0.00006 0.00000 0.00155 0.00154 0.00195 D6 3.14090 0.00001 0.00000 -0.00045 -0.00047 3.14044 D7 3.10448 0.00048 0.00000 0.02096 0.02100 3.12548 D8 -0.03821 0.00043 0.00000 0.01896 0.01900 -0.01921 D9 2.30345 0.00002 0.00000 -0.01351 -0.01348 2.28997 D10 -1.95347 0.00042 0.00000 -0.00979 -0.00975 -1.96322 D11 0.17606 -0.00050 0.00000 -0.02309 -0.02303 0.15303 D12 -0.80217 -0.00041 0.00000 -0.03222 -0.03219 -0.83437 D13 1.22410 -0.00002 0.00000 -0.02851 -0.02846 1.19563 D14 -2.92956 -0.00093 0.00000 -0.04181 -0.04174 -2.97131 D15 -0.00040 -0.00006 0.00000 -0.00156 -0.00154 -0.00194 D16 -3.14090 -0.00001 0.00000 0.00044 0.00046 -3.14043 D17 -3.10447 -0.00048 0.00000 -0.02096 -0.02100 -3.12547 D18 0.03822 -0.00043 0.00000 -0.01896 -0.01900 0.01922 D19 -2.30337 -0.00002 0.00000 0.01349 0.01347 -2.28990 D20 1.95344 -0.00042 0.00000 0.00980 0.00976 1.96321 D21 -0.17603 0.00049 0.00000 0.02309 0.02302 -0.15301 D22 0.80225 0.00041 0.00000 0.03220 0.03218 0.83442 D23 -1.22413 0.00002 0.00000 0.02852 0.02847 -1.19565 D24 2.92959 0.00093 0.00000 0.04180 0.04173 2.97132 D25 0.00041 0.00006 0.00000 0.00156 0.00154 0.00195 D26 3.14119 -0.00002 0.00000 -0.00117 -0.00117 3.14002 D27 3.14090 0.00001 0.00000 -0.00043 -0.00045 3.14045 D28 -0.00150 -0.00007 0.00000 -0.00317 -0.00317 -0.00467 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14078 -0.00008 0.00000 -0.00274 -0.00274 3.13804 D31 -3.14078 0.00008 0.00000 0.00274 0.00274 -3.13805 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00041 -0.00006 0.00000 -0.00156 -0.00154 -0.00195 D34 -3.14090 -0.00001 0.00000 0.00044 0.00045 -3.14045 D35 -3.14119 0.00002 0.00000 0.00117 0.00117 -3.14002 D36 0.00150 0.00007 0.00000 0.00317 0.00317 0.00467 D37 -0.24300 0.00040 0.00000 0.03059 0.03065 -0.21235 D38 -2.23709 0.00045 0.00000 0.03146 0.03149 -2.20560 D39 1.74272 0.00078 0.00000 0.03652 0.03653 1.77925 D40 -2.36665 -0.00001 0.00000 0.02148 0.02153 -2.34512 D41 1.92244 0.00004 0.00000 0.02235 0.02237 1.94481 D42 -0.38093 0.00037 0.00000 0.02741 0.02741 -0.35353 D43 1.87254 0.00004 0.00000 0.02262 0.02266 1.89520 D44 -0.12155 0.00009 0.00000 0.02348 0.02350 -0.09805 D45 -2.42492 0.00042 0.00000 0.02854 0.02854 -2.39639 D46 0.24300 -0.00040 0.00000 -0.03059 -0.03065 0.21235 D47 2.23709 -0.00045 0.00000 -0.03146 -0.03149 2.20560 D48 -1.74275 -0.00078 0.00000 -0.03651 -0.03652 -1.77928 D49 2.36663 0.00001 0.00000 -0.02148 -0.02153 2.34511 D50 -1.92245 -0.00004 0.00000 -0.02235 -0.02237 -1.94482 D51 0.38089 -0.00037 0.00000 -0.02740 -0.02740 0.35348 D52 -1.87255 -0.00004 0.00000 -0.02263 -0.02268 -1.89522 D53 0.12155 -0.00009 0.00000 -0.02350 -0.02352 0.09803 D54 2.42489 -0.00042 0.00000 -0.02855 -0.02855 2.39634 Item Value Threshold Converged? Maximum Force 0.026805 0.000450 NO RMS Force 0.004242 0.000300 NO Maximum Displacement 0.129790 0.001800 NO RMS Displacement 0.028320 0.001200 NO Predicted change in Energy=-2.102314D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700503 -0.708655 0.085461 2 6 0 0.700514 0.708661 0.085504 3 6 0 1.895906 1.407222 -0.033568 4 6 0 3.095864 0.697020 -0.150757 5 6 0 3.095848 -0.697062 -0.150801 6 6 0 1.895871 -1.407243 -0.033655 7 6 0 -0.639359 -1.342729 0.196723 8 6 0 -0.639326 1.342764 0.196787 9 1 0 1.901452 2.494904 -0.032995 10 1 0 4.034458 1.242875 -0.245749 11 1 0 4.034430 -1.242933 -0.245828 12 1 0 1.901392 -2.494924 -0.033149 13 1 0 -0.794217 -2.134402 -0.566481 14 1 0 -0.794195 2.134434 -0.566401 15 1 0 -0.755627 1.872934 1.166264 16 1 0 -0.755623 -1.872958 1.166184 17 16 0 -1.788413 0.000014 0.029561 18 8 0 -2.704366 0.000003 1.160615 19 8 0 -2.342544 0.000074 -1.319306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417316 0.000000 3 C 2.433123 1.389649 0.000000 4 C 2.787378 2.407001 1.399293 0.000000 5 C 2.406996 2.787386 2.425204 1.394082 0.000000 6 C 1.389647 2.433131 2.814465 2.425205 1.399294 7 C 1.486493 2.452720 3.747377 4.270037 3.806499 8 C 2.452724 1.486486 2.546491 3.806497 4.270039 9 H 3.423317 2.155680 1.087696 2.161683 3.410147 10 H 3.877296 3.392682 2.155328 1.089926 2.157165 11 H 3.392679 3.877305 3.411988 2.157165 1.089927 12 H 2.155680 3.423323 3.902150 3.410147 2.161684 13 H 2.166096 3.277547 4.479270 4.829339 4.167895 14 H 3.277530 2.166095 2.837145 4.167911 4.829340 15 H 3.154846 2.154976 2.947390 4.236898 4.813876 16 H 2.154963 3.154831 4.385155 4.813842 4.236863 17 S 2.588444 2.588449 3.944417 4.937053 4.937049 18 O 3.640232 3.640229 4.956696 5.987337 5.987336 19 O 3.425756 3.425754 4.647326 5.606025 5.606024 6 7 8 9 10 6 C 0.000000 7 C 2.546494 0.000000 8 C 3.747381 2.685493 0.000000 9 H 3.902151 4.608245 2.799247 0.000000 10 H 3.411988 5.359636 4.695751 2.482449 0.000000 11 H 2.155330 4.695755 5.359639 4.308865 2.485808 12 H 1.087695 2.799251 4.608249 4.989828 4.308865 13 H 2.837119 1.110498 3.563320 5.383467 5.901269 14 H 4.479258 3.563285 1.110488 2.771457 4.920730 15 H 4.385181 3.360658 1.111077 2.980795 5.033455 16 H 2.947359 1.111086 3.360672 5.251313 5.886157 17 S 3.944404 1.775170 1.775202 4.454604 5.960397 18 O 4.956693 2.645046 2.645063 5.372411 6.995309 19 O 4.647322 2.646187 2.646187 5.088249 6.585076 11 12 13 14 15 11 H 0.000000 12 H 2.482451 0.000000 13 H 4.920708 2.771412 0.000000 14 H 5.901270 5.383447 4.268837 0.000000 15 H 5.886194 5.251336 4.366078 1.752712 0.000000 16 H 5.033420 2.980766 1.752703 4.366066 3.745892 17 S 5.960390 4.454583 2.428873 2.428866 2.422101 18 O 6.995308 5.372405 3.344729 3.344718 2.702867 19 O 6.585075 5.088242 2.742271 2.742215 3.493418 16 17 18 19 16 H 0.000000 17 S 2.422105 0.000000 18 O 2.702889 1.455422 0.000000 19 O 3.493455 1.458253 2.506177 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692875 -0.708654 -0.097370 2 6 0 -0.692872 0.708663 -0.097375 3 6 0 -1.891599 1.407232 -0.018754 4 6 0 -3.094839 0.697038 0.057792 5 6 0 -3.094837 -0.697044 0.057799 6 6 0 -1.891592 -1.407233 -0.018742 7 6 0 0.649977 -1.342738 -0.163299 8 6 0 0.649969 1.342755 -0.163292 9 1 0 -1.897114 2.494914 -0.019485 10 1 0 -4.036103 1.242900 0.121021 11 1 0 -4.036098 -1.242908 0.121033 12 1 0 -1.897102 -2.494914 -0.019464 13 1 0 0.778944 -2.134433 0.604681 14 1 0 0.778962 2.134404 0.604717 15 1 0 0.798975 1.872951 -1.128270 16 1 0 0.798936 -1.872941 -1.128291 17 16 0 1.792736 -0.000010 0.042641 18 8 0 2.746394 0.000000 -1.056809 19 8 0 2.300960 0.000009 1.409466 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5218009 0.6814370 0.6059083 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 341.3447401158 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\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\II_OP_PM6_BS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000003 -0.002328 0.000003 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.100647083495 A.U. after 15 cycles NFock= 14 Conv=0.19D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000143647 -0.000422295 -0.000490265 2 6 -0.000137020 0.000423637 -0.000490727 3 6 0.000627857 0.003129512 0.000687371 4 6 0.003490104 0.000655200 -0.000363773 5 6 0.003489783 -0.000656046 -0.000363817 6 6 0.000630272 -0.003128711 0.000686963 7 6 -0.002674190 -0.002308954 0.000501192 8 6 -0.002684881 0.002293561 0.000500549 9 1 -0.000010192 0.000699893 -0.000203244 10 1 0.000152183 -0.000177090 0.000031284 11 1 0.000151829 0.000177229 0.000031336 12 1 -0.000010229 -0.000699947 -0.000203281 13 1 0.000298770 0.000420699 0.000192906 14 1 0.000299984 -0.000416259 0.000191348 15 1 -0.000138045 0.000646028 -0.000289326 16 1 -0.000140345 -0.000643149 -0.000291333 17 16 -0.012441728 0.000009393 -0.004970798 18 8 0.005542294 -0.000000730 -0.005786891 19 8 0.003697201 -0.000001971 0.010630507 ------------------------------------------------------------------- Cartesian Forces: Max 0.012441728 RMS 0.002798298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011238015 RMS 0.001745997 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.12D-03 DEPred=-2.10D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 5.0454D-01 5.5298D-01 Trust test= 1.01D+00 RLast= 1.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00555 0.01129 0.01356 0.01573 0.02004 Eigenvalues --- 0.02020 0.02026 0.02049 0.02066 0.02091 Eigenvalues --- 0.03101 0.04712 0.05753 0.05911 0.06397 Eigenvalues --- 0.07965 0.08476 0.08505 0.09027 0.09267 Eigenvalues --- 0.10499 0.13356 0.16000 0.16000 0.16000 Eigenvalues --- 0.16025 0.22000 0.22495 0.23217 0.23892 Eigenvalues --- 0.24617 0.26357 0.26728 0.29210 0.31037 Eigenvalues --- 0.31150 0.31243 0.31645 0.34068 0.34238 Eigenvalues --- 0.34748 0.34984 0.35331 0.38605 0.40810 Eigenvalues --- 0.43755 0.44967 0.45512 0.59027 0.69511 Eigenvalues --- 0.87541 RFO step: Lambda=-8.78336197D-04 EMin= 5.55012692D-03 Quartic linear search produced a step of 0.03174. Iteration 1 RMS(Cart)= 0.02909728 RMS(Int)= 0.00043823 Iteration 2 RMS(Cart)= 0.00054461 RMS(Int)= 0.00006650 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00006650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67834 0.00327 -0.00015 0.00762 0.00750 2.68584 R2 2.62605 0.00459 -0.00062 0.00734 0.00671 2.63276 R3 2.80906 0.00415 -0.00049 0.01060 0.01013 2.81920 R4 2.62606 0.00459 -0.00062 0.00733 0.00671 2.63276 R5 2.80905 0.00416 -0.00049 0.01060 0.01014 2.81919 R6 2.64428 0.00415 -0.00063 0.00639 0.00578 2.65006 R7 2.05545 0.00070 -0.00005 0.00180 0.00175 2.05719 R8 2.63443 0.00244 -0.00008 0.00474 0.00468 2.63911 R9 2.05966 0.00004 -0.00031 -0.00140 -0.00171 2.05795 R10 2.64428 0.00415 -0.00063 0.00639 0.00578 2.65006 R11 2.05966 0.00004 -0.00031 -0.00141 -0.00171 2.05795 R12 2.05545 0.00070 -0.00005 0.00180 0.00175 2.05719 R13 2.09854 -0.00047 -0.00076 -0.00534 -0.00610 2.09244 R14 2.09965 0.00007 -0.00085 -0.00400 -0.00485 2.09479 R15 3.35459 0.00222 -0.00101 0.00317 0.00213 3.35671 R16 2.09852 -0.00047 -0.00076 -0.00532 -0.00609 2.09243 R17 2.09963 0.00007 -0.00085 -0.00400 -0.00485 2.09478 R18 3.35465 0.00221 -0.00101 0.00312 0.00207 3.35672 R19 2.75035 -0.00799 -0.00074 -0.01295 -0.01370 2.73665 R20 2.75570 -0.01124 -0.00099 -0.01836 -0.01935 2.73635 A1 2.09752 -0.00023 0.00012 -0.00042 -0.00028 2.09724 A2 2.01148 -0.00064 -0.00006 -0.00121 -0.00144 2.01005 A3 2.17405 0.00087 -0.00005 0.00177 0.00182 2.17587 A4 2.09751 -0.00023 0.00012 -0.00041 -0.00027 2.09723 A5 2.01150 -0.00064 -0.00006 -0.00121 -0.00144 2.01006 A6 2.17405 0.00087 -0.00005 0.00177 0.00182 2.17587 A7 2.08255 0.00018 -0.00024 0.00001 -0.00026 2.08230 A8 2.10252 -0.00008 0.00012 0.00005 0.00018 2.10270 A9 2.09810 -0.00010 0.00012 -0.00005 0.00008 2.09819 A10 2.10312 0.00005 0.00011 0.00041 0.00053 2.10365 A11 2.08471 0.00021 -0.00022 0.00046 0.00023 2.08494 A12 2.09535 -0.00026 0.00011 -0.00087 -0.00076 2.09459 A13 2.10312 0.00005 0.00011 0.00041 0.00053 2.10365 A14 2.09535 -0.00026 0.00011 -0.00087 -0.00076 2.09458 A15 2.08471 0.00021 -0.00022 0.00046 0.00023 2.08494 A16 2.08255 0.00018 -0.00024 0.00001 -0.00025 2.08229 A17 2.10253 -0.00008 0.00012 0.00004 0.00018 2.10271 A18 2.09810 -0.00010 0.00012 -0.00005 0.00008 2.09819 A19 1.95880 -0.00022 0.00013 -0.00059 -0.00037 1.95843 A20 1.94248 -0.00024 -0.00009 -0.00176 -0.00177 1.94072 A21 1.82735 0.00062 0.00006 0.00594 0.00573 1.83307 A22 1.81817 -0.00009 0.00007 -0.00326 -0.00323 1.81494 A23 1.96520 -0.00002 0.00016 0.00213 0.00235 1.96755 A24 1.95562 -0.00010 -0.00034 -0.00269 -0.00294 1.95268 A25 1.95882 -0.00022 0.00013 -0.00061 -0.00040 1.95842 A26 1.94252 -0.00024 -0.00009 -0.00177 -0.00178 1.94074 A27 1.82733 0.00063 0.00006 0.00595 0.00574 1.83307 A28 1.81821 -0.00009 0.00007 -0.00328 -0.00325 1.81496 A29 1.96516 -0.00002 0.00015 0.00215 0.00237 1.96753 A30 1.95559 -0.00010 -0.00034 -0.00266 -0.00292 1.95267 A31 1.71558 0.00009 0.00031 0.00262 0.00257 1.71814 A32 1.91153 -0.00016 -0.00012 -0.00304 -0.00305 1.90848 A33 1.91039 0.00011 0.00003 0.00215 0.00226 1.91265 A34 1.91152 -0.00016 -0.00012 -0.00302 -0.00303 1.90849 A35 1.91036 0.00011 0.00003 0.00217 0.00227 1.91263 A36 2.07110 0.00003 -0.00007 -0.00034 -0.00047 2.07063 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12514 0.00016 0.00056 0.00911 0.00966 3.13480 D3 -3.12516 -0.00016 -0.00056 -0.00911 -0.00966 -3.13482 D4 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 D5 0.00195 -0.00001 0.00005 -0.00015 -0.00010 0.00185 D6 3.14044 0.00005 -0.00001 0.00230 0.00229 -3.14046 D7 3.12548 0.00015 0.00067 0.00983 0.01050 3.13599 D8 -0.01921 0.00021 0.00060 0.01228 0.01289 -0.00632 D9 2.28997 0.00010 -0.00043 -0.02303 -0.02348 2.26649 D10 -1.96322 -0.00030 -0.00031 -0.02863 -0.02890 -1.99212 D11 0.15303 -0.00016 -0.00073 -0.02916 -0.02989 0.12314 D12 -0.83437 -0.00006 -0.00102 -0.03257 -0.03361 -0.86798 D13 1.19563 -0.00045 -0.00090 -0.03817 -0.03904 1.15659 D14 -2.97131 -0.00032 -0.00133 -0.03870 -0.04003 -3.01133 D15 -0.00194 0.00001 -0.00005 0.00014 0.00010 -0.00185 D16 -3.14043 -0.00005 0.00001 -0.00231 -0.00229 3.14046 D17 -3.12547 -0.00015 -0.00067 -0.00983 -0.01050 -3.13597 D18 0.01922 -0.00021 -0.00060 -0.01227 -0.01289 0.00634 D19 -2.28990 -0.00010 0.00043 0.02301 0.02346 -2.26644 D20 1.96321 0.00030 0.00031 0.02867 0.02894 1.99214 D21 -0.15301 0.00016 0.00073 0.02917 0.02989 -0.12312 D22 0.83442 0.00005 0.00102 0.03255 0.03359 0.86802 D23 -1.19565 0.00046 0.00090 0.03820 0.03907 -1.15659 D24 2.97132 0.00032 0.00132 0.03870 0.04002 3.01134 D25 0.00195 -0.00001 0.00005 -0.00014 -0.00010 0.00185 D26 3.14002 0.00001 -0.00004 0.00016 0.00012 3.14013 D27 3.14045 0.00005 -0.00001 0.00230 0.00228 -3.14045 D28 -0.00467 0.00006 -0.00010 0.00260 0.00250 -0.00217 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.13804 0.00002 -0.00009 0.00030 0.00022 3.13826 D31 -3.13805 -0.00002 0.00009 -0.00030 -0.00022 -3.13826 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00195 0.00001 -0.00005 0.00014 0.00010 -0.00185 D34 -3.14045 -0.00005 0.00001 -0.00230 -0.00228 3.14045 D35 -3.14002 -0.00001 0.00004 -0.00015 -0.00012 -3.14013 D36 0.00467 -0.00006 0.00010 -0.00260 -0.00250 0.00217 D37 -0.21235 0.00015 0.00097 0.04032 0.04133 -0.17103 D38 -2.20560 0.00034 0.00100 0.04345 0.04450 -2.16110 D39 1.77925 0.00035 0.00116 0.04459 0.04574 1.82498 D40 -2.34512 0.00001 0.00068 0.03592 0.03663 -2.30849 D41 1.94481 0.00021 0.00071 0.03904 0.03981 1.98462 D42 -0.35353 0.00021 0.00087 0.04019 0.04105 -0.31248 D43 1.89520 0.00020 0.00072 0.04046 0.04116 1.93637 D44 -0.09805 0.00039 0.00075 0.04358 0.04434 -0.05371 D45 -2.39639 0.00039 0.00091 0.04473 0.04558 -2.35081 D46 0.21235 -0.00015 -0.00097 -0.04032 -0.04133 0.17102 D47 2.20560 -0.00034 -0.00100 -0.04346 -0.04451 2.16109 D48 -1.77928 -0.00034 -0.00116 -0.04458 -0.04573 -1.82500 D49 2.34511 -0.00002 -0.00068 -0.03593 -0.03665 2.30846 D50 -1.94482 -0.00021 -0.00071 -0.03907 -0.03983 -1.98465 D51 0.35348 -0.00021 -0.00087 -0.04019 -0.04105 0.31244 D52 -1.89522 -0.00020 -0.00072 -0.04046 -0.04117 -1.93639 D53 0.09803 -0.00039 -0.00075 -0.04360 -0.04435 0.05368 D54 2.39634 -0.00039 -0.00091 -0.04472 -0.04557 2.35077 Item Value Threshold Converged? Maximum Force 0.011238 0.000450 NO RMS Force 0.001746 0.000300 NO Maximum Displacement 0.123992 0.001800 NO RMS Displacement 0.029046 0.001200 NO Predicted change in Energy=-4.654095D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701068 -0.710644 0.068414 2 6 0 0.701080 0.710641 0.068461 3 6 0 1.901328 1.410656 -0.033458 4 6 0 3.105104 0.698260 -0.133457 5 6 0 3.105090 -0.698299 -0.133503 6 6 0 1.901299 -1.410678 -0.033549 7 6 0 -0.645068 -1.345067 0.173551 8 6 0 -0.645040 1.345088 0.173615 9 1 0 1.907180 2.499259 -0.034985 10 1 0 4.044625 1.242944 -0.214619 11 1 0 4.044600 -1.242995 -0.214700 12 1 0 1.907129 -2.499281 -0.035144 13 1 0 -0.805463 -2.117682 -0.603230 14 1 0 -0.805419 2.117713 -0.603155 15 1 0 -0.754030 1.898074 1.128145 16 1 0 -0.754040 -1.898088 1.128068 17 16 0 -1.798875 0.000024 0.052365 18 8 0 -2.659842 0.000001 1.216816 19 8 0 -2.408158 0.000073 -1.261225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421285 0.000000 3 C 2.439449 1.393199 0.000000 4 C 2.793770 2.412521 1.402350 0.000000 5 C 2.412518 2.793773 2.430379 1.396559 0.000000 6 C 1.393197 2.439453 2.821334 2.430381 1.402351 7 C 1.491854 2.459491 3.757791 4.281732 3.817889 8 C 2.459494 1.491851 2.555615 3.817887 4.281732 9 H 3.430579 2.159753 1.088620 2.165252 3.416003 10 H 3.882781 3.397466 2.157469 1.089022 2.158178 11 H 3.397463 3.882783 3.415894 2.158177 1.089021 12 H 2.159753 3.430582 3.909942 3.416004 2.165253 13 H 2.168064 3.274180 4.483361 4.841772 4.186612 14 H 3.274158 2.168054 2.854989 4.186604 4.841754 15 H 3.169502 2.156448 2.939017 4.233687 4.819306 16 H 2.156440 3.169481 4.398626 4.819281 4.233668 17 S 2.599043 2.599040 3.960903 4.956922 4.956922 18 O 3.622093 3.622088 4.935322 5.961996 5.961998 19 O 3.455481 3.455478 4.697746 5.670571 5.670571 6 7 8 9 10 6 C 0.000000 7 C 2.555617 0.000000 8 C 3.757793 2.690155 0.000000 9 H 3.909942 4.619124 2.808817 0.000000 10 H 3.415896 5.370447 4.706817 2.485814 0.000000 11 H 2.157469 4.706819 5.370446 4.313390 2.485939 12 H 1.088620 2.808821 4.619126 4.998541 4.313392 13 H 2.854987 1.107271 3.552464 5.384931 5.913390 14 H 4.483338 3.552440 1.107268 2.797604 4.943593 15 H 4.398652 3.382467 1.108512 2.965861 5.025863 16 H 2.939005 1.108517 3.382463 5.269863 5.890338 17 S 3.960903 1.776297 1.776298 4.470867 5.980187 18 O 4.935325 2.637598 2.637604 5.354530 6.967338 19 O 4.697747 2.641301 2.641290 5.135342 6.654211 11 12 13 14 15 11 H 0.000000 12 H 2.485815 0.000000 13 H 4.943597 2.797588 0.000000 14 H 5.913370 5.384904 4.235395 0.000000 15 H 5.890365 5.269890 4.373397 1.745933 0.000000 16 H 5.025846 2.965859 1.745927 4.373378 3.796162 17 S 5.980186 4.470868 2.429270 2.429253 2.419007 18 O 6.967339 5.354534 3.351995 3.351997 2.691220 19 O 6.654210 5.135343 2.736142 2.736097 3.470970 16 17 18 19 16 H 0.000000 17 S 2.419018 0.000000 18 O 2.691226 1.448175 0.000000 19 O 3.471000 1.448013 2.490790 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696590 -0.710643 -0.071586 2 6 0 -0.696586 0.710642 -0.071593 3 6 0 -1.899718 1.410667 -0.012927 4 6 0 -3.106321 0.698281 0.043654 5 6 0 -3.106322 -0.698278 0.043661 6 6 0 -1.899720 -1.410667 -0.012913 7 6 0 0.652452 -1.345078 -0.128213 8 6 0 0.652453 1.345078 -0.128204 9 1 0 -1.905611 2.499270 -0.011583 10 1 0 -4.048149 1.242973 0.090958 11 1 0 -4.048151 -1.242966 0.090971 12 1 0 -1.905614 -2.499270 -0.011559 13 1 0 0.784774 -2.117715 0.653817 14 1 0 0.784773 2.117680 0.653857 15 1 0 0.795738 1.898088 -1.078177 16 1 0 0.795710 -1.898074 -1.078204 17 16 0 1.801163 -0.000002 0.034466 18 8 0 2.703489 -0.000003 -1.098238 19 8 0 2.362764 0.000005 1.369137 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5255556 0.6778992 0.6020568 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 341.0733098804 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\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\II_OP_PM6_BS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 -0.002706 0.000000 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.101187130583 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096729 0.000974635 -0.000281362 2 6 -0.000092205 -0.000974425 -0.000282426 3 6 -0.000671075 -0.000395964 0.000393808 4 6 0.000007235 -0.000860458 -0.000089923 5 6 0.000006749 0.000860010 -0.000089815 6 6 -0.000669317 0.000396622 0.000393549 7 6 0.001501415 0.000282372 0.000263076 8 6 0.001498682 -0.000285664 0.000262273 9 1 -0.000049589 -0.000150999 -0.000061269 10 1 0.000258069 -0.000014635 0.000041833 11 1 0.000258292 0.000014392 0.000041808 12 1 -0.000049553 0.000150932 -0.000061304 13 1 0.000226221 -0.000237826 -0.000994486 14 1 0.000226488 0.000240663 -0.000994960 15 1 -0.000032017 0.001080629 0.000866736 16 1 -0.000033401 -0.001078913 0.000865171 17 16 -0.004049944 -0.000000786 -0.001696690 18 8 0.001068375 0.000000076 -0.000328591 19 8 0.000692304 -0.000000661 0.001752571 ------------------------------------------------------------------- Cartesian Forces: Max 0.004049944 RMS 0.000839803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001881176 RMS 0.000439771 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 Update second derivatives using D2CorX and points 1 2 3 DE= -5.40D-04 DEPred=-4.65D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 8.4853D-01 6.5331D-01 Trust test= 1.16D+00 RLast= 2.18D-01 DXMaxT set to 6.53D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.01124 0.01347 0.01572 0.02001 Eigenvalues --- 0.02020 0.02025 0.02049 0.02069 0.02090 Eigenvalues --- 0.03083 0.04757 0.05756 0.05900 0.06379 Eigenvalues --- 0.08013 0.08508 0.08556 0.09059 0.09272 Eigenvalues --- 0.10532 0.13397 0.16000 0.16000 0.16000 Eigenvalues --- 0.16029 0.22000 0.22612 0.23259 0.23945 Eigenvalues --- 0.24634 0.26395 0.27460 0.31037 0.31093 Eigenvalues --- 0.31243 0.31675 0.33741 0.34238 0.34416 Eigenvalues --- 0.34984 0.35037 0.35296 0.39118 0.40827 Eigenvalues --- 0.43847 0.44968 0.46137 0.59249 0.68715 Eigenvalues --- 0.87672 RFO step: Lambda=-2.63310541D-04 EMin= 3.69412887D-03 Quartic linear search produced a step of 0.28338. Iteration 1 RMS(Cart)= 0.03140461 RMS(Int)= 0.00051262 Iteration 2 RMS(Cart)= 0.00062711 RMS(Int)= 0.00010865 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00010865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68584 -0.00125 0.00213 -0.00479 -0.00265 2.68319 R2 2.63276 -0.00057 0.00190 -0.00324 -0.00136 2.63140 R3 2.81920 -0.00048 0.00287 -0.00353 -0.00063 2.81856 R4 2.63276 -0.00058 0.00190 -0.00324 -0.00136 2.63140 R5 2.81919 -0.00048 0.00287 -0.00353 -0.00063 2.81856 R6 2.65006 0.00012 0.00164 -0.00130 0.00036 2.65041 R7 2.05719 -0.00015 0.00049 -0.00071 -0.00021 2.05698 R8 2.63911 -0.00110 0.00133 -0.00329 -0.00192 2.63720 R9 2.05795 0.00021 -0.00048 0.00008 -0.00040 2.05755 R10 2.65006 0.00012 0.00164 -0.00130 0.00036 2.65041 R11 2.05795 0.00021 -0.00049 0.00008 -0.00040 2.05755 R12 2.05719 -0.00015 0.00050 -0.00071 -0.00021 2.05698 R13 2.09244 0.00083 -0.00173 0.00166 -0.00007 2.09237 R14 2.09479 0.00129 -0.00138 0.00329 0.00191 2.09671 R15 3.35671 0.00150 0.00060 0.00524 0.00580 3.36251 R16 2.09243 0.00083 -0.00172 0.00167 -0.00006 2.09237 R17 2.09478 0.00129 -0.00137 0.00330 0.00192 2.09671 R18 3.35672 0.00151 0.00059 0.00524 0.00578 3.36250 R19 2.73665 -0.00090 -0.00388 -0.00277 -0.00665 2.73000 R20 2.73635 -0.00188 -0.00548 -0.00473 -0.01021 2.72614 A1 2.09724 -0.00005 -0.00008 -0.00020 -0.00025 2.09699 A2 2.01005 0.00046 -0.00041 0.00280 0.00212 2.01217 A3 2.17587 -0.00041 0.00052 -0.00259 -0.00186 2.17402 A4 2.09723 -0.00005 -0.00008 -0.00020 -0.00024 2.09699 A5 2.01006 0.00046 -0.00041 0.00279 0.00212 2.01217 A6 2.17587 -0.00041 0.00052 -0.00259 -0.00186 2.17402 A7 2.08230 0.00028 -0.00007 0.00115 0.00103 2.08332 A8 2.10270 -0.00019 0.00005 -0.00093 -0.00085 2.10185 A9 2.09819 -0.00010 0.00002 -0.00022 -0.00018 2.09801 A10 2.10365 -0.00023 0.00015 -0.00095 -0.00078 2.10287 A11 2.08494 0.00026 0.00007 0.00119 0.00125 2.08619 A12 2.09459 -0.00003 -0.00022 -0.00024 -0.00046 2.09412 A13 2.10365 -0.00023 0.00015 -0.00095 -0.00078 2.10287 A14 2.09458 -0.00003 -0.00022 -0.00024 -0.00046 2.09412 A15 2.08494 0.00026 0.00007 0.00119 0.00125 2.08619 A16 2.08229 0.00028 -0.00007 0.00115 0.00103 2.08332 A17 2.10271 -0.00019 0.00005 -0.00093 -0.00085 2.10185 A18 2.09819 -0.00010 0.00002 -0.00023 -0.00018 2.09801 A19 1.95843 -0.00014 -0.00011 -0.00455 -0.00453 1.95390 A20 1.94072 -0.00007 -0.00050 -0.00059 -0.00095 1.93977 A21 1.83307 -0.00008 0.00162 0.00189 0.00308 1.83615 A22 1.81494 -0.00001 -0.00092 0.00053 -0.00046 1.81448 A23 1.96755 0.00002 0.00067 -0.00012 0.00071 1.96826 A24 1.95268 0.00029 -0.00083 0.00273 0.00198 1.95466 A25 1.95842 -0.00014 -0.00011 -0.00456 -0.00455 1.95388 A26 1.94074 -0.00008 -0.00050 -0.00060 -0.00096 1.93978 A27 1.83307 -0.00009 0.00163 0.00189 0.00309 1.83616 A28 1.81496 -0.00001 -0.00092 0.00052 -0.00047 1.81448 A29 1.96753 0.00002 0.00067 -0.00010 0.00073 1.96825 A30 1.95267 0.00029 -0.00083 0.00275 0.00200 1.95467 A31 1.71814 -0.00073 0.00073 -0.00067 -0.00052 1.71762 A32 1.90848 0.00011 -0.00086 -0.00175 -0.00249 1.90600 A33 1.91265 0.00014 0.00064 0.00036 0.00116 1.91381 A34 1.90849 0.00011 -0.00086 -0.00175 -0.00248 1.90601 A35 1.91263 0.00014 0.00064 0.00037 0.00117 1.91381 A36 2.07063 0.00009 -0.00013 0.00277 0.00255 2.07318 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13480 0.00003 0.00274 0.00056 0.00328 3.13808 D3 -3.13482 -0.00003 -0.00274 -0.00057 -0.00328 -3.13810 D4 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D5 0.00185 0.00000 -0.00003 0.00069 0.00067 0.00251 D6 -3.14046 0.00001 0.00065 0.00140 0.00206 -3.13841 D7 3.13599 0.00003 0.00298 0.00133 0.00429 3.14028 D8 -0.00632 0.00005 0.00365 0.00204 0.00567 -0.00065 D9 2.26649 -0.00011 -0.00665 -0.02756 -0.03429 2.23220 D10 -1.99212 -0.00025 -0.00819 -0.03014 -0.03831 -2.03043 D11 0.12314 0.00000 -0.00847 -0.02601 -0.03454 0.08860 D12 -0.86798 -0.00014 -0.00953 -0.02816 -0.03775 -0.90573 D13 1.15659 -0.00029 -0.01106 -0.03074 -0.04176 1.11483 D14 -3.01133 -0.00003 -0.01134 -0.02661 -0.03800 -3.04933 D15 -0.00185 0.00001 0.00003 -0.00069 -0.00067 -0.00251 D16 3.14046 -0.00001 -0.00065 -0.00140 -0.00205 3.13841 D17 -3.13597 -0.00003 -0.00298 -0.00133 -0.00429 -3.14026 D18 0.00634 -0.00005 -0.00365 -0.00204 -0.00567 0.00067 D19 -2.26644 0.00010 0.00665 0.02754 0.03428 -2.23216 D20 1.99214 0.00025 0.00820 0.03015 0.03834 2.03048 D21 -0.12312 0.00000 0.00847 0.02601 0.03455 -0.08857 D22 0.86802 0.00014 0.00952 0.02815 0.03773 0.90575 D23 -1.15659 0.00029 0.01107 0.03076 0.04179 -1.11480 D24 3.01134 0.00003 0.01134 0.02662 0.03800 3.04934 D25 0.00185 -0.00001 -0.00003 0.00069 0.00067 0.00252 D26 3.14013 0.00003 0.00003 0.00214 0.00218 -3.14087 D27 -3.14045 0.00001 0.00065 0.00140 0.00205 -3.13840 D28 -0.00217 0.00005 0.00071 0.00285 0.00356 0.00139 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.13826 0.00004 0.00006 0.00146 0.00152 3.13978 D31 -3.13826 -0.00004 -0.00006 -0.00146 -0.00152 -3.13978 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00185 0.00001 0.00003 -0.00069 -0.00067 -0.00252 D34 3.14045 -0.00001 -0.00065 -0.00140 -0.00205 3.13840 D35 -3.14013 -0.00003 -0.00003 -0.00214 -0.00218 3.14088 D36 0.00217 -0.00005 -0.00071 -0.00285 -0.00356 -0.00139 D37 -0.17103 0.00011 0.01171 0.03659 0.04828 -0.12274 D38 -2.16110 0.00029 0.01261 0.03939 0.05205 -2.10906 D39 1.82498 -0.00003 0.01296 0.03681 0.04972 1.87471 D40 -2.30849 0.00032 0.01038 0.04100 0.05140 -2.25709 D41 1.98462 0.00050 0.01128 0.04379 0.05516 2.03978 D42 -0.31248 0.00018 0.01163 0.04122 0.05284 -0.25964 D43 1.93637 0.00012 0.01167 0.03857 0.05017 1.98654 D44 -0.05371 0.00030 0.01256 0.04136 0.05393 0.00022 D45 -2.35081 -0.00002 0.01292 0.03879 0.05161 -2.29920 D46 0.17102 -0.00011 -0.01171 -0.03659 -0.04828 0.12273 D47 2.16109 -0.00029 -0.01261 -0.03939 -0.05205 2.10904 D48 -1.82500 0.00003 -0.01296 -0.03681 -0.04972 -1.87472 D49 2.30846 -0.00032 -0.01038 -0.04100 -0.05140 2.25706 D50 -1.98465 -0.00050 -0.01129 -0.04380 -0.05517 -2.03982 D51 0.31244 -0.00018 -0.01163 -0.04122 -0.05283 0.25960 D52 -1.93639 -0.00012 -0.01167 -0.03857 -0.05017 -1.98657 D53 0.05368 -0.00030 -0.01257 -0.04136 -0.05394 -0.00026 D54 2.35077 0.00002 -0.01291 -0.03878 -0.05160 2.29916 Item Value Threshold Converged? Maximum Force 0.001881 0.000450 NO RMS Force 0.000440 0.000300 NO Maximum Displacement 0.118597 0.001800 NO RMS Displacement 0.031382 0.001200 NO Predicted change in Energy=-1.651379D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700073 -0.709944 0.056503 2 6 0 0.700086 0.709939 0.056549 3 6 0 1.901000 1.409298 -0.031189 4 6 0 3.106648 0.697754 -0.116239 5 6 0 3.106635 -0.697792 -0.116286 6 6 0 1.900974 -1.409319 -0.031282 7 6 0 -0.645260 -1.347086 0.150079 8 6 0 -0.645237 1.347102 0.150142 9 1 0 1.906073 2.497790 -0.034521 10 1 0 4.047279 1.241894 -0.184272 11 1 0 4.047255 -1.241945 -0.184356 12 1 0 1.906026 -2.497811 -0.034685 13 1 0 -0.806016 -2.094200 -0.651135 14 1 0 -0.805958 2.094239 -0.651062 15 1 0 -0.746168 1.933143 1.086852 16 1 0 -0.746193 -1.933145 1.086778 17 16 0 -1.805570 0.000025 0.078553 18 8 0 -2.608421 -0.000007 1.279575 19 8 0 -2.470659 0.000065 -1.201596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419884 0.000000 3 C 2.437438 1.392478 0.000000 4 C 2.793396 2.412788 1.402539 0.000000 5 C 2.412788 2.793395 2.429120 1.395545 0.000000 6 C 1.392478 2.437438 2.818617 2.429120 1.402539 7 C 1.491518 2.459686 3.756854 4.281251 3.816969 8 C 2.459688 1.491519 2.553443 3.816969 4.281252 9 H 3.428159 2.158496 1.088509 2.165222 3.414641 10 H 3.882195 3.397745 2.158234 1.088809 2.156807 11 H 3.397745 3.882194 3.414522 2.156806 1.088808 12 H 2.158496 3.428159 3.907113 3.414641 2.165222 13 H 2.164537 3.260730 4.470657 4.836328 4.188659 14 H 3.260709 2.164525 2.860247 4.188639 4.836301 15 H 3.184202 2.156247 2.920947 4.221114 4.818034 16 H 2.156240 3.184178 4.407880 4.818014 4.221107 17 S 2.604378 2.604376 3.966958 4.965345 4.965346 18 O 3.598062 3.598060 4.902971 5.924288 5.924289 19 O 3.484317 3.484318 4.739957 5.724607 5.724605 6 7 8 9 10 6 C 0.000000 7 C 2.553443 0.000000 8 C 3.756855 2.694187 0.000000 9 H 3.907113 4.618056 2.804882 0.000000 10 H 3.414523 5.369780 4.705593 2.486858 0.000000 11 H 2.158233 4.705593 5.369780 4.311928 2.483839 12 H 1.088508 2.804883 4.618057 4.995600 4.311929 13 H 2.860258 1.107233 3.537012 5.368614 5.907789 14 H 4.470630 3.537000 1.107237 2.810354 4.949576 15 H 4.407906 3.412862 1.109530 2.934396 5.007067 16 H 2.920949 1.109531 3.412843 5.284411 5.888448 17 S 3.966961 1.779365 1.779358 4.475255 5.988920 18 O 4.902974 2.635220 2.635226 5.324142 6.927014 19 O 4.739954 2.640818 2.640808 5.172666 6.712720 11 12 13 14 15 11 H 0.000000 12 H 2.486858 0.000000 13 H 4.949593 2.810353 0.000000 14 H 5.907759 5.368585 4.188440 0.000000 15 H 5.888468 5.284442 4.386762 1.746388 0.000000 16 H 5.007063 2.934415 1.746384 4.386740 3.866288 17 S 5.988920 4.475259 2.432556 2.432549 2.424035 18 O 6.927015 5.324147 3.370749 3.370772 2.691134 19 O 6.712717 5.172662 2.731298 2.731278 3.456538 16 17 18 19 16 H 0.000000 17 S 2.424034 0.000000 18 O 2.691113 1.444654 0.000000 19 O 3.456550 1.442610 2.484993 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698359 -0.709943 -0.049189 2 6 0 -0.698358 0.709941 -0.049196 3 6 0 -1.901760 1.409308 -0.007920 4 6 0 -3.109801 0.697773 0.030446 5 6 0 -3.109801 -0.697772 0.030454 6 6 0 -1.901761 -1.409309 -0.007906 7 6 0 0.649580 -1.347095 -0.090714 8 6 0 0.649583 1.347093 -0.090701 9 1 0 -1.906948 2.497800 -0.004756 10 1 0 -4.052354 1.241921 0.062086 11 1 0 -4.052354 -1.241918 0.062101 12 1 0 -1.906951 -2.497800 -0.004733 13 1 0 0.779242 -2.094234 0.716093 14 1 0 0.779222 2.094206 0.716138 15 1 0 0.786648 1.933160 -1.022793 16 1 0 0.786638 -1.933129 -1.022829 17 16 0 1.806270 0.000002 0.025645 18 8 0 2.654943 -0.000003 -1.143449 19 8 0 2.421382 0.000000 1.330543 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5302405 0.6768129 0.6008652 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 341.0727694374 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\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\II_OP_PM6_BS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 -0.002741 0.000000 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.101405640053 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000829300 0.000391295 -0.000128688 2 6 -0.000829141 -0.000391541 -0.000129278 3 6 0.000069300 0.000233090 0.000124144 4 6 -0.000084749 -0.000107886 -0.000024799 5 6 -0.000084938 0.000107928 -0.000024711 6 6 0.000069564 -0.000232942 0.000124006 7 6 0.001040985 0.000382835 0.000410841 8 6 0.001042977 -0.000379882 0.000409661 9 1 0.000047890 -0.000038494 0.000031623 10 1 0.000272843 0.000176674 -0.000008451 11 1 0.000273105 -0.000176852 -0.000008506 12 1 0.000047871 0.000038404 0.000031609 13 1 -0.000129811 -0.000157146 -0.000943019 14 1 -0.000130509 0.000157183 -0.000941899 15 1 -0.000227969 0.000527990 0.000388075 16 1 -0.000228187 -0.000528481 0.000388106 17 16 0.002029783 -0.000002830 0.000901196 18 8 -0.001057311 0.000000558 0.002113012 19 8 -0.001292404 0.000000097 -0.002712924 ------------------------------------------------------------------- Cartesian Forces: Max 0.002712924 RMS 0.000691949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003003243 RMS 0.000414149 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 2 3 4 DE= -2.19D-04 DEPred=-1.65D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 1.0987D+00 7.6836D-01 Trust test= 1.32D+00 RLast= 2.56D-01 DXMaxT set to 7.68D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00184 0.01122 0.01346 0.01572 0.02007 Eigenvalues --- 0.02020 0.02027 0.02049 0.02072 0.02090 Eigenvalues --- 0.03073 0.04728 0.05735 0.05881 0.06448 Eigenvalues --- 0.08039 0.08592 0.08789 0.09048 0.09244 Eigenvalues --- 0.10577 0.13397 0.16000 0.16000 0.16004 Eigenvalues --- 0.16057 0.22000 0.22600 0.23356 0.23994 Eigenvalues --- 0.24641 0.26429 0.28079 0.31037 0.31243 Eigenvalues --- 0.31277 0.31705 0.33090 0.34238 0.34420 Eigenvalues --- 0.34820 0.34984 0.35433 0.39046 0.40819 Eigenvalues --- 0.43884 0.44968 0.46205 0.60721 0.87149 Eigenvalues --- 0.93838 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.98322774D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.63695 -0.63695 Iteration 1 RMS(Cart)= 0.03708671 RMS(Int)= 0.00071208 Iteration 2 RMS(Cart)= 0.00087314 RMS(Int)= 0.00019234 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00019234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68319 -0.00014 -0.00169 0.00143 -0.00024 2.68295 R2 2.63140 0.00035 -0.00087 0.00230 0.00139 2.63279 R3 2.81856 -0.00044 -0.00040 -0.00053 -0.00089 2.81767 R4 2.63140 0.00035 -0.00087 0.00230 0.00139 2.63279 R5 2.81856 -0.00044 -0.00040 -0.00053 -0.00089 2.81768 R6 2.65041 0.00017 0.00023 0.00097 0.00124 2.65166 R7 2.05698 -0.00004 -0.00013 0.00018 0.00005 2.05703 R8 2.63720 0.00008 -0.00122 0.00159 0.00045 2.63765 R9 2.05755 0.00032 -0.00026 0.00095 0.00069 2.05824 R10 2.65041 0.00017 0.00023 0.00097 0.00124 2.65166 R11 2.05755 0.00032 -0.00026 0.00095 0.00070 2.05824 R12 2.05698 -0.00004 -0.00013 0.00018 0.00005 2.05703 R13 2.09237 0.00081 -0.00005 0.00209 0.00205 2.09441 R14 2.09671 0.00063 0.00122 0.00080 0.00202 2.09873 R15 3.36251 0.00027 0.00369 -0.00040 0.00321 3.36573 R16 2.09237 0.00081 -0.00004 0.00209 0.00205 2.09442 R17 2.09671 0.00063 0.00123 0.00080 0.00203 2.09874 R18 3.36250 0.00028 0.00368 -0.00039 0.00321 3.36571 R19 2.73000 0.00234 -0.00424 0.00262 -0.00161 2.72839 R20 2.72614 0.00300 -0.00650 0.00362 -0.00288 2.72326 A1 2.09699 -0.00004 -0.00016 -0.00022 -0.00031 2.09668 A2 2.01217 0.00020 0.00135 0.00090 0.00178 2.01396 A3 2.17402 -0.00016 -0.00118 -0.00069 -0.00147 2.17255 A4 2.09699 -0.00004 -0.00015 -0.00022 -0.00031 2.09668 A5 2.01217 0.00020 0.00135 0.00090 0.00178 2.01395 A6 2.17402 -0.00016 -0.00118 -0.00069 -0.00147 2.17255 A7 2.08332 0.00009 0.00065 0.00018 0.00074 2.08406 A8 2.10185 0.00000 -0.00054 0.00047 -0.00002 2.10183 A9 2.09801 -0.00009 -0.00011 -0.00065 -0.00072 2.09729 A10 2.10287 -0.00005 -0.00050 0.00004 -0.00043 2.10244 A11 2.08619 0.00001 0.00080 -0.00051 0.00027 2.08647 A12 2.09412 0.00004 -0.00029 0.00047 0.00016 2.09428 A13 2.10287 -0.00005 -0.00050 0.00004 -0.00043 2.10244 A14 2.09412 0.00004 -0.00029 0.00047 0.00016 2.09428 A15 2.08619 0.00001 0.00080 -0.00050 0.00027 2.08647 A16 2.08332 0.00009 0.00066 0.00018 0.00074 2.08407 A17 2.10185 0.00000 -0.00054 0.00047 -0.00002 2.10183 A18 2.09801 -0.00009 -0.00011 -0.00065 -0.00072 2.09729 A19 1.95390 0.00005 -0.00289 -0.00026 -0.00292 1.95098 A20 1.93977 0.00018 -0.00060 0.00305 0.00270 1.94247 A21 1.83615 -0.00020 0.00196 0.00015 0.00134 1.83749 A22 1.81448 0.00006 -0.00029 0.00140 0.00100 1.81548 A23 1.96826 -0.00011 0.00045 -0.00344 -0.00273 1.96553 A24 1.95466 0.00004 0.00126 -0.00086 0.00057 1.95523 A25 1.95388 0.00005 -0.00290 -0.00025 -0.00292 1.95096 A26 1.93978 0.00018 -0.00061 0.00305 0.00270 1.94247 A27 1.83616 -0.00020 0.00197 0.00015 0.00134 1.83750 A28 1.81448 0.00006 -0.00030 0.00140 0.00098 1.81547 A29 1.96825 -0.00011 0.00046 -0.00344 -0.00272 1.96554 A30 1.95467 0.00004 0.00128 -0.00086 0.00058 1.95525 A31 1.71762 0.00003 -0.00033 0.00281 0.00147 1.71909 A32 1.90600 0.00003 -0.00158 0.00043 -0.00092 1.90508 A33 1.91381 -0.00014 0.00074 -0.00224 -0.00122 1.91259 A34 1.90601 0.00003 -0.00158 0.00043 -0.00092 1.90509 A35 1.91381 -0.00014 0.00075 -0.00224 -0.00122 1.91259 A36 2.07318 0.00016 0.00162 0.00112 0.00258 2.07577 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13808 -0.00003 0.00209 -0.00045 0.00161 3.13970 D3 -3.13810 0.00003 -0.00209 0.00046 -0.00161 -3.13972 D4 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D5 0.00251 0.00000 0.00043 -0.00021 0.00023 0.00274 D6 -3.13841 -0.00001 0.00131 -0.00094 0.00038 -3.13803 D7 3.14028 -0.00003 0.00273 -0.00071 0.00200 -3.14091 D8 -0.00065 -0.00004 0.00361 -0.00144 0.00215 0.00150 D9 2.23220 -0.00031 -0.02184 -0.02502 -0.04699 2.18521 D10 -2.03043 -0.00009 -0.02440 -0.02150 -0.04586 -2.07629 D11 0.08860 -0.00007 -0.02200 -0.02075 -0.04283 0.04577 D12 -0.90573 -0.00028 -0.02404 -0.02454 -0.04868 -0.95441 D13 1.11483 -0.00006 -0.02660 -0.02102 -0.04755 1.06728 D14 -3.04933 -0.00004 -0.02420 -0.02027 -0.04452 -3.09385 D15 -0.00251 0.00000 -0.00042 0.00021 -0.00022 -0.00274 D16 3.13841 0.00001 -0.00131 0.00094 -0.00037 3.13803 D17 -3.14026 0.00003 -0.00273 0.00070 -0.00200 3.14093 D18 0.00067 0.00004 -0.00361 0.00144 -0.00215 -0.00148 D19 -2.23216 0.00031 0.02183 0.02501 0.04697 -2.18518 D20 2.03048 0.00009 0.02442 0.02149 0.04586 2.07634 D21 -0.08857 0.00007 0.02200 0.02074 0.04282 -0.04575 D22 0.90575 0.00028 0.02403 0.02454 0.04867 0.95442 D23 -1.11480 0.00006 0.02662 0.02102 0.04756 -1.06724 D24 3.04934 0.00004 0.02420 0.02027 0.04452 3.09386 D25 0.00252 0.00000 0.00043 -0.00021 0.00023 0.00275 D26 -3.14087 0.00001 0.00139 0.00005 0.00144 -3.13943 D27 -3.13840 -0.00001 0.00131 -0.00094 0.00038 -3.13802 D28 0.00139 0.00000 0.00227 -0.00068 0.00159 0.00298 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.13978 0.00001 0.00097 0.00026 0.00122 3.14100 D31 -3.13978 -0.00001 -0.00097 -0.00026 -0.00122 -3.14100 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00252 0.00000 -0.00043 0.00021 -0.00023 -0.00275 D34 3.13840 0.00001 -0.00131 0.00094 -0.00038 3.13803 D35 3.14088 -0.00001 -0.00139 -0.00005 -0.00144 3.13943 D36 -0.00139 0.00000 -0.00227 0.00068 -0.00159 -0.00298 D37 -0.12274 0.00011 0.03075 0.02867 0.05939 -0.06335 D38 -2.10906 0.00005 0.03315 0.02681 0.06004 -2.04901 D39 1.87471 -0.00007 0.03167 0.02674 0.05831 1.93302 D40 -2.25709 0.00024 0.03274 0.03091 0.06369 -2.19340 D41 2.03978 0.00019 0.03513 0.02905 0.06434 2.10412 D42 -0.25964 0.00006 0.03365 0.02898 0.06261 -0.19703 D43 1.98654 0.00021 0.03196 0.03199 0.06385 2.05039 D44 0.00022 0.00016 0.03435 0.03013 0.06450 0.06472 D45 -2.29920 0.00003 0.03287 0.03006 0.06277 -2.23643 D46 0.12273 -0.00011 -0.03075 -0.02867 -0.05939 0.06334 D47 2.10904 -0.00005 -0.03315 -0.02680 -0.06004 2.04900 D48 -1.87472 0.00007 -0.03167 -0.02674 -0.05831 -1.93303 D49 2.25706 -0.00024 -0.03274 -0.03090 -0.06368 2.19337 D50 -2.03982 -0.00019 -0.03514 -0.02903 -0.06433 -2.10416 D51 0.25960 -0.00006 -0.03365 -0.02898 -0.06260 0.19700 D52 -1.98657 -0.00021 -0.03196 -0.03199 -0.06385 -2.05041 D53 -0.00026 -0.00016 -0.03436 -0.03012 -0.06450 -0.06476 D54 2.29916 -0.00003 -0.03287 -0.03006 -0.06277 2.23640 Item Value Threshold Converged? Maximum Force 0.003003 0.000450 NO RMS Force 0.000414 0.000300 NO Maximum Displacement 0.139819 0.001800 NO RMS Displacement 0.037067 0.001200 NO Predicted change in Energy=-1.032476D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698774 -0.709882 0.044790 2 6 0 0.698788 0.709876 0.044834 3 6 0 1.901580 1.409230 -0.027543 4 6 0 3.109106 0.697873 -0.096895 5 6 0 3.109094 -0.697911 -0.096942 6 6 0 1.901555 -1.409251 -0.027635 7 6 0 -0.645962 -1.349226 0.123181 8 6 0 -0.645941 1.349239 0.123243 9 1 0 1.906988 2.497743 -0.031180 10 1 0 4.050845 1.242345 -0.151505 11 1 0 4.050823 -1.242397 -0.151590 12 1 0 1.906943 -2.497764 -0.031344 13 1 0 -0.811876 -2.061545 -0.709549 14 1 0 -0.811818 2.061591 -0.709473 15 1 0 -0.742502 1.974880 1.035760 16 1 0 -0.742535 -1.974879 1.035687 17 16 0 -1.808547 0.000023 0.112268 18 8 0 -2.545938 -0.000008 1.353564 19 8 0 -2.536807 0.000062 -1.131261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419758 0.000000 3 C 2.437747 1.393213 0.000000 4 C 2.794916 2.414511 1.403196 0.000000 5 C 2.414513 2.794913 2.429599 1.395785 0.000000 6 C 1.393214 2.437745 2.818481 2.429599 1.403196 7 C 1.491046 2.460567 3.757894 4.282474 3.817474 8 C 2.460567 1.491050 2.552684 3.817475 4.282475 9 H 3.428471 2.159165 1.088533 2.165396 3.414907 10 H 3.884084 3.399759 2.159296 1.089176 2.157422 11 H 3.399760 3.884081 3.415517 2.157422 1.089176 12 H 2.159165 3.428469 3.907000 3.414907 2.165396 13 H 2.162887 3.245300 4.458055 4.833615 4.196282 14 H 3.245284 2.162879 2.872826 4.196263 4.833590 15 H 3.204254 2.158584 2.905467 4.212901 4.823030 16 H 2.158579 3.204233 4.424250 4.823016 4.212901 17 S 2.606756 2.606754 3.971203 4.971324 4.971325 18 O 3.570009 3.570008 4.865575 5.879660 5.879662 19 O 3.515125 3.515126 4.785732 5.782144 5.782143 6 7 8 9 10 6 C 0.000000 7 C 2.552683 0.000000 8 C 3.757894 2.698465 0.000000 9 H 3.907000 4.619583 2.803632 0.000000 10 H 3.415517 5.371377 4.706029 2.487293 0.000000 11 H 2.159296 4.706028 5.371378 4.312676 2.484743 12 H 1.088533 2.803630 4.619583 4.995508 4.312676 13 H 2.872838 1.108316 3.514900 5.351590 5.905350 14 H 4.458031 3.514896 1.108321 2.835879 4.962659 15 H 4.424273 3.448449 1.110603 2.903712 4.992232 16 H 2.905477 1.110602 3.448426 5.306837 5.893764 17 S 3.971207 1.781066 1.781055 4.479328 5.995450 18 O 4.865580 2.635174 2.635175 5.290069 6.879406 19 O 4.785730 2.639980 2.639969 5.214969 6.774980 11 12 13 14 15 11 H 0.000000 12 H 2.487293 0.000000 13 H 4.962677 2.835882 0.000000 14 H 5.905323 5.351565 4.123136 0.000000 15 H 5.893779 5.306865 4.398141 1.748760 0.000000 16 H 4.992237 2.903739 1.748762 4.398122 3.949759 17 S 5.995452 4.479335 2.432858 2.432856 2.426798 18 O 6.879409 5.290077 3.393131 3.393153 2.693244 19 O 6.774978 5.214966 2.720928 2.720919 3.437356 16 17 18 19 16 H 0.000000 17 S 2.426793 0.000000 18 O 2.693218 1.443801 0.000000 19 O 3.437363 1.441085 2.484842 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698707 -0.709881 -0.024559 2 6 0 -0.698707 0.709877 -0.024563 3 6 0 -1.903478 1.409241 -0.003085 4 6 0 -3.112863 0.697894 0.015130 5 6 0 -3.112864 -0.697891 0.015137 6 6 0 -1.903480 -1.409240 -0.003073 7 6 0 0.648136 -1.349235 -0.046041 8 6 0 0.648140 1.349230 -0.046027 9 1 0 -1.909025 2.497754 0.000352 10 1 0 -4.056064 1.242373 0.029889 11 1 0 -4.056066 -1.242369 0.029904 12 1 0 -1.909030 -2.497754 0.000374 13 1 0 0.778687 -2.061579 0.792938 14 1 0 0.778666 2.061557 0.792978 15 1 0 0.783201 1.974896 -0.953628 16 1 0 0.783198 -1.974863 -0.953667 17 16 0 1.809231 0.000003 0.014055 18 8 0 2.598445 -0.000001 -1.194954 19 8 0 2.484263 -0.000001 1.287263 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5297565 0.6758929 0.5998927 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 340.9875338603 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\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\II_OP_PM6_BS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 -0.003011 0.000000 Ang= -0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.101548565107 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139228 0.000199042 -0.000138648 2 6 -0.000141781 -0.000199112 -0.000138662 3 6 0.000261350 -0.000370198 0.000033025 4 6 -0.000669198 -0.000057339 0.000041643 5 6 -0.000669198 0.000057501 0.000041662 6 6 0.000260764 0.000369935 0.000033099 7 6 0.000357867 0.000309627 0.000512343 8 6 0.000362446 -0.000304554 0.000510931 9 1 0.000007433 -0.000104390 0.000069805 10 1 0.000031659 0.000072430 -0.000025998 11 1 0.000031730 -0.000072462 -0.000026008 12 1 0.000007469 0.000104401 0.000069853 13 1 -0.000126710 0.000053085 -0.000487357 14 1 -0.000127617 -0.000054244 -0.000486026 15 1 -0.000100224 0.000036695 -0.000160417 16 1 -0.000099867 -0.000038048 -0.000160261 17 16 0.004519648 -0.000002828 0.001733544 18 8 -0.001552741 0.000000377 0.002495856 19 8 -0.002213801 0.000000083 -0.003918384 ------------------------------------------------------------------- Cartesian Forces: Max 0.004519648 RMS 0.000985917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004499975 RMS 0.000541684 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 3 4 5 DE= -1.43D-04 DEPred=-1.03D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 1.2922D+00 9.2629D-01 Trust test= 1.38D+00 RLast= 3.09D-01 DXMaxT set to 9.26D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00116 0.01120 0.01344 0.01573 0.02012 Eigenvalues --- 0.02020 0.02027 0.02049 0.02072 0.02090 Eigenvalues --- 0.03073 0.04678 0.05736 0.05884 0.06449 Eigenvalues --- 0.08051 0.08594 0.08806 0.09060 0.09314 Eigenvalues --- 0.10587 0.13412 0.16000 0.16000 0.16006 Eigenvalues --- 0.16057 0.22000 0.22600 0.23359 0.24032 Eigenvalues --- 0.24646 0.26457 0.28389 0.31037 0.31243 Eigenvalues --- 0.31285 0.31731 0.33378 0.34238 0.34436 Eigenvalues --- 0.34812 0.34984 0.35434 0.39162 0.40818 Eigenvalues --- 0.43888 0.44968 0.46296 0.60940 0.87661 Eigenvalues --- 1.05176 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.49803631D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.01209 -1.37770 0.36561 Iteration 1 RMS(Cart)= 0.03250081 RMS(Int)= 0.00054329 Iteration 2 RMS(Cart)= 0.00067480 RMS(Int)= 0.00012932 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00012932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68295 -0.00039 0.00073 -0.00184 -0.00109 2.68186 R2 2.63279 -0.00041 0.00190 -0.00203 -0.00015 2.63264 R3 2.81767 -0.00047 -0.00067 -0.00013 -0.00077 2.81690 R4 2.63279 -0.00041 0.00190 -0.00203 -0.00015 2.63264 R5 2.81768 -0.00047 -0.00067 -0.00013 -0.00077 2.81690 R6 2.65166 -0.00071 0.00113 -0.00228 -0.00113 2.65053 R7 2.05703 -0.00010 0.00012 -0.00040 -0.00027 2.05675 R8 2.63765 -0.00029 0.00116 -0.00196 -0.00074 2.63691 R9 2.05824 0.00006 0.00085 -0.00051 0.00034 2.05859 R10 2.65166 -0.00071 0.00113 -0.00228 -0.00113 2.65053 R11 2.05824 0.00006 0.00085 -0.00051 0.00035 2.05859 R12 2.05703 -0.00010 0.00012 -0.00040 -0.00027 2.05676 R13 2.09441 0.00035 0.00210 0.00002 0.00212 2.09653 R14 2.09873 -0.00010 0.00135 -0.00114 0.00021 2.09894 R15 3.36573 -0.00047 0.00113 -0.00093 0.00014 3.36587 R16 2.09442 0.00035 0.00210 0.00002 0.00212 2.09654 R17 2.09874 -0.00010 0.00135 -0.00114 0.00021 2.09894 R18 3.36571 -0.00047 0.00113 -0.00092 0.00015 3.36586 R19 2.72839 0.00294 0.00080 0.00166 0.00246 2.73084 R20 2.72326 0.00450 0.00082 0.00333 0.00415 2.72740 A1 2.09668 -0.00001 -0.00023 -0.00002 -0.00020 2.09648 A2 2.01396 0.00008 0.00103 0.00022 0.00093 2.01488 A3 2.17255 -0.00008 -0.00081 -0.00019 -0.00073 2.17182 A4 2.09668 -0.00001 -0.00022 -0.00002 -0.00020 2.09648 A5 2.01395 0.00008 0.00103 0.00022 0.00093 2.01488 A6 2.17255 -0.00008 -0.00081 -0.00019 -0.00073 2.17182 A7 2.08406 -0.00003 0.00037 -0.00004 0.00026 2.08433 A8 2.10183 0.00002 0.00029 -0.00045 -0.00012 2.10171 A9 2.09729 0.00001 -0.00066 0.00049 -0.00014 2.09715 A10 2.10244 0.00004 -0.00015 0.00007 -0.00006 2.10238 A11 2.08647 -0.00007 -0.00018 0.00016 -0.00003 2.08644 A12 2.09428 0.00003 0.00033 -0.00023 0.00009 2.09437 A13 2.10244 0.00004 -0.00015 0.00007 -0.00006 2.10238 A14 2.09428 0.00003 0.00033 -0.00023 0.00009 2.09437 A15 2.08647 -0.00007 -0.00018 0.00016 -0.00003 2.08644 A16 2.08407 -0.00003 0.00037 -0.00004 0.00026 2.08433 A17 2.10183 0.00002 0.00029 -0.00044 -0.00012 2.10171 A18 2.09729 0.00001 -0.00066 0.00049 -0.00014 2.09715 A19 1.95098 0.00005 -0.00129 -0.00141 -0.00254 1.94844 A20 1.94247 0.00015 0.00308 0.00046 0.00370 1.94617 A21 1.83749 -0.00016 0.00023 0.00011 -0.00019 1.83730 A22 1.81548 0.00005 0.00118 0.00015 0.00126 1.81674 A23 1.96553 -0.00010 -0.00302 -0.00107 -0.00396 1.96157 A24 1.95523 0.00002 -0.00014 0.00176 0.00177 1.95700 A25 1.95096 0.00005 -0.00129 -0.00141 -0.00253 1.94843 A26 1.94247 0.00015 0.00308 0.00046 0.00370 1.94617 A27 1.83750 -0.00016 0.00023 0.00011 -0.00019 1.83730 A28 1.81547 0.00005 0.00117 0.00016 0.00126 1.81673 A29 1.96554 -0.00010 -0.00302 -0.00107 -0.00396 1.96158 A30 1.95525 0.00002 -0.00014 0.00176 0.00177 1.95702 A31 1.71909 0.00015 0.00167 0.00025 0.00125 1.72034 A32 1.90508 0.00006 -0.00002 0.00117 0.00133 1.90641 A33 1.91259 -0.00014 -0.00166 -0.00064 -0.00214 1.91045 A34 1.90509 0.00006 -0.00002 0.00118 0.00133 1.90642 A35 1.91259 -0.00014 -0.00166 -0.00064 -0.00214 1.91045 A36 2.07577 0.00003 0.00168 -0.00106 0.00051 2.07627 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13970 -0.00003 0.00043 0.00095 0.00139 3.14109 D3 -3.13972 0.00003 -0.00043 -0.00094 -0.00138 -3.14110 D4 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 D5 0.00274 -0.00001 -0.00001 -0.00164 -0.00165 0.00109 D6 -3.13803 -0.00002 -0.00037 -0.00113 -0.00150 -3.13953 D7 -3.14091 -0.00005 0.00046 -0.00060 -0.00013 -3.14104 D8 0.00150 -0.00006 0.00010 -0.00009 0.00002 0.00152 D9 2.18521 -0.00025 -0.03502 -0.00948 -0.04454 2.14067 D10 -2.07629 -0.00006 -0.03241 -0.00989 -0.04223 -2.11852 D11 0.04577 -0.00005 -0.03071 -0.00743 -0.03812 0.00765 D12 -0.95441 -0.00022 -0.03547 -0.01047 -0.04599 -1.00040 D13 1.06728 -0.00003 -0.03286 -0.01088 -0.04368 1.02359 D14 -3.09385 -0.00002 -0.03116 -0.00842 -0.03957 -3.13342 D15 -0.00274 0.00001 0.00002 0.00163 0.00165 -0.00109 D16 3.13803 0.00002 0.00037 0.00112 0.00150 3.13953 D17 3.14093 0.00005 -0.00046 0.00059 0.00013 3.14105 D18 -0.00148 0.00006 -0.00010 0.00009 -0.00003 -0.00151 D19 -2.18518 0.00025 0.03501 0.00948 0.04453 -2.14066 D20 2.07634 0.00006 0.03240 0.00988 0.04221 2.11855 D21 -0.04575 0.00005 0.03071 0.00743 0.03811 -0.00764 D22 0.95442 0.00022 0.03546 0.01047 0.04598 1.00041 D23 -1.06724 0.00003 0.03286 0.01087 0.04367 -1.02357 D24 3.09386 0.00002 0.03117 0.00842 0.03957 3.13343 D25 0.00275 -0.00001 -0.00002 -0.00164 -0.00166 0.00109 D26 -3.13943 -0.00002 0.00067 -0.00152 -0.00085 -3.14028 D27 -3.13802 -0.00002 -0.00037 -0.00113 -0.00151 -3.13953 D28 0.00298 -0.00002 0.00031 -0.00101 -0.00070 0.00228 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14100 0.00000 0.00068 0.00012 0.00081 -3.14138 D31 -3.14100 0.00000 -0.00068 -0.00012 -0.00081 3.14138 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00275 0.00001 0.00001 0.00164 0.00166 -0.00109 D34 3.13803 0.00002 0.00037 0.00113 0.00150 3.13953 D35 3.13943 0.00002 -0.00067 0.00152 0.00085 3.14029 D36 -0.00298 0.00002 -0.00031 0.00101 0.00070 -0.00228 D37 -0.06335 0.00007 0.04246 0.01029 0.05277 -0.01058 D38 -2.04901 -0.00009 0.04174 0.00851 0.05031 -1.99870 D39 1.93302 -0.00006 0.04084 0.00949 0.05027 1.98329 D40 -2.19340 0.00017 0.04567 0.01257 0.05830 -2.13510 D41 2.10412 0.00001 0.04495 0.01079 0.05585 2.15997 D42 -0.19703 0.00004 0.04405 0.01178 0.05581 -0.14122 D43 2.05039 0.00016 0.04628 0.01191 0.05815 2.10854 D44 0.06472 0.00001 0.04556 0.01012 0.05570 0.12042 D45 -2.23643 0.00003 0.04466 0.01111 0.05566 -2.18077 D46 0.06334 -0.00007 -0.04246 -0.01029 -0.05276 0.01058 D47 2.04900 0.00009 -0.04174 -0.00851 -0.05031 1.99869 D48 -1.93303 0.00006 -0.04084 -0.00948 -0.05027 -1.98330 D49 2.19337 -0.00017 -0.04566 -0.01257 -0.05829 2.13508 D50 -2.10416 -0.00001 -0.04494 -0.01079 -0.05584 -2.15999 D51 0.19700 -0.00004 -0.04404 -0.01177 -0.05579 0.14121 D52 -2.05041 -0.00016 -0.04627 -0.01190 -0.05814 -2.10855 D53 -0.06476 0.00000 -0.04555 -0.01012 -0.05569 -0.12044 D54 2.23640 -0.00003 -0.04466 -0.01110 -0.05564 2.18075 Item Value Threshold Converged? Maximum Force 0.004500 0.000450 NO RMS Force 0.000542 0.000300 NO Maximum Displacement 0.119344 0.001800 NO RMS Displacement 0.032501 0.001200 NO Predicted change in Energy=-5.181398D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698308 -0.709591 0.035517 2 6 0 0.698323 0.709587 0.035557 3 6 0 1.901934 1.408658 -0.023094 4 6 0 3.109608 0.697676 -0.080652 5 6 0 3.109595 -0.697715 -0.080695 6 6 0 1.901908 -1.408679 -0.023178 7 6 0 -0.646185 -1.350010 0.100372 8 6 0 -0.646162 1.350026 0.100437 9 1 0 1.907535 2.497029 -0.025270 10 1 0 4.051980 1.242324 -0.125329 11 1 0 4.051956 -1.242379 -0.125407 12 1 0 1.907489 -2.497050 -0.025421 13 1 0 -0.818250 -2.028165 -0.760645 14 1 0 -0.818199 2.028224 -0.760558 15 1 0 -0.739989 2.010907 0.988196 16 1 0 -0.740028 -2.010912 0.988113 17 16 0 -1.807238 0.000021 0.143273 18 8 0 -2.490358 -0.000010 1.416718 19 8 0 -2.589659 0.000057 -1.069523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419179 0.000000 3 C 2.437033 1.393133 0.000000 4 C 2.794327 2.414113 1.402600 0.000000 5 C 2.414115 2.794325 2.428698 1.395391 0.000000 6 C 1.393134 2.437031 2.817337 2.428697 1.402599 7 C 1.490639 2.460456 3.757447 4.281562 3.816302 8 C 2.460455 1.490641 2.551762 3.816302 4.281561 9 H 3.427586 2.158899 1.088388 2.164653 3.413856 10 H 3.883679 3.399516 2.158892 1.089359 2.157275 11 H 3.399517 3.883676 3.414830 2.157275 1.089359 12 H 2.158898 3.427583 3.905713 3.413856 2.164652 13 H 2.161587 3.229430 4.444675 4.829147 4.202427 14 H 3.229421 2.161583 2.885626 4.202416 4.829133 15 H 3.221398 2.160948 2.892260 4.205522 4.826848 16 H 2.160945 3.221386 4.438013 4.826842 4.205524 17 S 2.606323 2.606323 3.971132 4.971141 4.971141 18 O 3.546663 3.546663 4.832146 5.838536 5.838537 19 O 3.540542 3.540545 4.822196 5.826335 5.826334 6 7 8 9 10 6 C 0.000000 7 C 2.551762 0.000000 8 C 3.757445 2.700036 0.000000 9 H 3.905713 4.619198 2.802283 0.000000 10 H 3.414830 5.370651 4.704796 2.486552 0.000000 11 H 2.158892 4.704795 5.370651 4.311815 2.484704 12 H 1.088388 2.802281 4.619196 4.994080 4.311814 13 H 2.885633 1.109438 3.490452 5.333673 5.900751 14 H 4.444661 3.490452 1.109441 2.861827 4.973911 15 H 4.438025 3.477469 1.110713 2.876250 4.979320 16 H 2.892269 1.110712 3.477454 5.325229 5.898019 17 S 3.971134 1.781142 1.781136 4.479173 5.995490 18 O 4.832148 2.637469 2.637471 5.258897 6.835458 19 O 4.822193 2.639778 2.639773 5.248818 6.822470 11 12 13 14 15 11 H 0.000000 12 H 2.486551 0.000000 13 H 4.973921 2.861828 0.000000 14 H 5.900735 5.333658 4.056389 0.000000 15 H 5.898027 5.325246 4.402121 1.750587 0.000000 16 H 4.979325 2.876270 1.750592 4.402110 4.021818 17 S 5.995491 4.479177 2.430783 2.430785 2.428286 18 O 6.835460 5.258901 3.413250 3.413265 2.700224 19 O 6.822467 5.248813 2.710532 2.710533 3.420380 16 17 18 19 16 H 0.000000 17 S 2.428280 0.000000 18 O 2.700201 1.445101 0.000000 19 O 3.420380 1.443280 2.488224 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698755 -0.709591 -0.003694 2 6 0 -0.698756 0.709588 -0.003696 3 6 0 -1.903784 1.408669 -0.000026 4 6 0 -3.112833 0.697695 0.002328 5 6 0 -3.112833 -0.697696 0.002332 6 6 0 -1.903785 -1.408668 -0.000019 7 6 0 0.647293 -1.350020 -0.007130 8 6 0 0.647294 1.350017 -0.007120 9 1 0 -1.909471 2.497040 0.001923 10 1 0 -4.056257 1.242352 0.003958 11 1 0 -4.056257 -1.242352 0.003968 12 1 0 -1.909471 -2.497040 0.001936 13 1 0 0.779871 -2.028200 0.860825 14 1 0 0.779856 2.028189 0.860848 15 1 0 0.781551 2.010921 -0.889653 16 1 0 0.781553 -2.010898 -0.889680 17 16 0 1.809104 0.000002 0.003048 18 8 0 2.549639 0.000000 -1.237888 19 8 0 2.535351 -0.000003 1.250295 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5286783 0.6757538 0.5998397 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 340.9646564423 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\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\II_OP_PM6_BS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 -0.002517 0.000000 Ang= -0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.101629052498 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000168459 -0.000099684 -0.000041074 2 6 -0.000170812 0.000099494 -0.000040972 3 6 0.000128030 0.000014152 -0.000053824 4 6 -0.000160577 0.000277504 0.000040746 5 6 -0.000160375 -0.000277273 0.000040665 6 6 0.000127125 -0.000014586 -0.000053747 7 6 -0.000213752 0.000201943 0.000340597 8 6 -0.000211266 -0.000198337 0.000339603 9 1 -0.000017806 0.000018784 0.000060717 10 1 0.000003474 0.000039556 -0.000025656 11 1 0.000003463 -0.000039518 -0.000025631 12 1 -0.000017770 -0.000018735 0.000060771 13 1 -0.000046522 0.000082664 -0.000077103 14 1 -0.000047054 -0.000083741 -0.000076322 15 1 0.000030357 -0.000177029 -0.000304974 16 1 0.000030752 0.000175883 -0.000305017 17 16 0.003133124 -0.000001755 0.001218839 18 8 -0.000819742 0.000000415 0.001139297 19 8 -0.001422189 0.000000263 -0.002236915 ------------------------------------------------------------------- Cartesian Forces: Max 0.003133124 RMS 0.000611610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002650679 RMS 0.000306321 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 4 5 6 DE= -8.05D-05 DEPred=-5.18D-05 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 1.5578D+00 8.2641D-01 Trust test= 1.55D+00 RLast= 2.75D-01 DXMaxT set to 9.26D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00110 0.01120 0.01342 0.01573 0.02009 Eigenvalues --- 0.02020 0.02027 0.02049 0.02070 0.02090 Eigenvalues --- 0.03077 0.04603 0.05740 0.05891 0.06379 Eigenvalues --- 0.08052 0.08583 0.08779 0.09074 0.09364 Eigenvalues --- 0.10576 0.13424 0.16000 0.16000 0.16011 Eigenvalues --- 0.16058 0.22000 0.22615 0.23371 0.24046 Eigenvalues --- 0.24648 0.26467 0.28404 0.31037 0.31102 Eigenvalues --- 0.31243 0.31740 0.33947 0.34238 0.34562 Eigenvalues --- 0.34984 0.35064 0.35509 0.39174 0.40815 Eigenvalues --- 0.43904 0.44968 0.46544 0.60939 0.83159 Eigenvalues --- 0.87961 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.23034401D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.52945 -0.58475 -0.20732 0.26262 Iteration 1 RMS(Cart)= 0.00803873 RMS(Int)= 0.00009828 Iteration 2 RMS(Cart)= 0.00004354 RMS(Int)= 0.00009191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68186 0.00005 0.00013 -0.00007 0.00005 2.68191 R2 2.63264 -0.00002 0.00020 -0.00004 0.00018 2.63282 R3 2.81690 -0.00023 -0.00019 -0.00035 -0.00056 2.81634 R4 2.63264 -0.00002 0.00020 -0.00004 0.00018 2.63282 R5 2.81690 -0.00023 -0.00020 -0.00035 -0.00056 2.81634 R6 2.65053 -0.00014 -0.00076 0.00051 -0.00027 2.65026 R7 2.05675 0.00002 -0.00009 0.00016 0.00007 2.05682 R8 2.63691 0.00031 0.00008 0.00076 0.00080 2.63771 R9 2.05859 0.00002 0.00025 -0.00001 0.00024 2.05883 R10 2.65053 -0.00014 -0.00076 0.00051 -0.00027 2.65026 R11 2.05859 0.00002 0.00025 -0.00001 0.00024 2.05883 R12 2.05676 0.00002 -0.00009 0.00016 0.00007 2.05682 R13 2.09653 0.00002 0.00103 -0.00031 0.00072 2.09725 R14 2.09894 -0.00035 -0.00050 -0.00075 -0.00126 2.09768 R15 3.36587 -0.00057 -0.00162 -0.00082 -0.00241 3.36346 R16 2.09654 0.00002 0.00102 -0.00031 0.00071 2.09726 R17 2.09894 -0.00035 -0.00051 -0.00075 -0.00126 2.09768 R18 3.36586 -0.00057 -0.00161 -0.00082 -0.00240 3.36346 R19 2.73084 0.00139 0.00314 -0.00035 0.00279 2.73363 R20 2.72740 0.00265 0.00504 0.00034 0.00538 2.73278 A1 2.09648 0.00006 -0.00002 0.00023 0.00018 2.09665 A2 2.01488 -0.00006 -0.00016 -0.00017 -0.00011 2.01477 A3 2.17182 0.00000 0.00018 -0.00006 -0.00007 2.17176 A4 2.09648 0.00006 -0.00003 0.00023 0.00017 2.09666 A5 2.01488 -0.00006 -0.00016 -0.00017 -0.00011 2.01477 A6 2.17182 0.00000 0.00018 -0.00006 -0.00007 2.17176 A7 2.08433 -0.00008 -0.00017 -0.00016 -0.00029 2.08404 A8 2.10171 0.00002 0.00016 -0.00027 -0.00013 2.10157 A9 2.09715 0.00006 0.00001 0.00043 0.00042 2.09757 A10 2.10238 0.00002 0.00020 -0.00007 0.00011 2.10249 A11 2.08644 -0.00004 -0.00036 0.00017 -0.00018 2.08626 A12 2.09437 0.00002 0.00016 -0.00010 0.00007 2.09444 A13 2.10238 0.00002 0.00020 -0.00007 0.00011 2.10249 A14 2.09437 0.00002 0.00016 -0.00010 0.00007 2.09444 A15 2.08644 -0.00004 -0.00036 0.00017 -0.00018 2.08626 A16 2.08433 -0.00008 -0.00017 -0.00016 -0.00029 2.08404 A17 2.10171 0.00002 0.00016 -0.00027 -0.00013 2.10157 A18 2.09715 0.00006 0.00001 0.00043 0.00042 2.09757 A19 1.94844 0.00000 0.00001 -0.00092 -0.00102 1.94743 A20 1.94617 0.00004 0.00206 -0.00061 0.00132 1.94748 A21 1.83730 -0.00003 -0.00099 0.00017 -0.00046 1.83684 A22 1.81674 0.00002 0.00073 -0.00021 0.00058 1.81731 A23 1.96157 -0.00005 -0.00213 0.00018 -0.00209 1.95948 A24 1.95700 0.00002 0.00039 0.00137 0.00168 1.95869 A25 1.94843 0.00000 0.00002 -0.00092 -0.00101 1.94742 A26 1.94617 0.00004 0.00206 -0.00061 0.00132 1.94749 A27 1.83730 -0.00003 -0.00099 0.00017 -0.00046 1.83684 A28 1.81673 0.00002 0.00073 -0.00021 0.00058 1.81731 A29 1.96158 -0.00005 -0.00214 0.00018 -0.00209 1.95948 A30 1.95702 0.00002 0.00038 0.00136 0.00167 1.95869 A31 1.72034 0.00019 0.00072 0.00002 0.00121 1.72154 A32 1.90641 0.00004 0.00141 0.00049 0.00179 1.90821 A33 1.91045 -0.00009 -0.00137 -0.00008 -0.00159 1.90886 A34 1.90642 0.00004 0.00141 0.00048 0.00179 1.90821 A35 1.91045 -0.00009 -0.00137 -0.00008 -0.00159 1.90886 A36 2.07627 -0.00003 -0.00054 -0.00070 -0.00116 2.07512 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14109 -0.00002 -0.00021 0.00055 0.00035 3.14144 D3 -3.14110 0.00002 0.00022 -0.00055 -0.00035 -3.14145 D4 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D5 0.00109 0.00000 -0.00106 0.00024 -0.00083 0.00026 D6 -3.13953 -0.00002 -0.00135 -0.00068 -0.00204 -3.14157 D7 -3.14104 -0.00002 -0.00131 0.00084 -0.00045 -3.14149 D8 0.00152 -0.00004 -0.00160 -0.00008 -0.00166 -0.00014 D9 2.14067 -0.00010 -0.01198 -0.00101 -0.01291 2.12776 D10 -2.11852 -0.00005 -0.00976 -0.00223 -0.01200 -2.13052 D11 0.00765 -0.00002 -0.00874 -0.00081 -0.00950 -0.00184 D12 -1.00040 -0.00008 -0.01175 -0.00158 -0.01328 -1.01368 D13 1.02359 -0.00002 -0.00953 -0.00281 -0.01236 1.01123 D14 -3.13342 0.00000 -0.00851 -0.00139 -0.00986 3.13990 D15 -0.00109 0.00000 0.00106 -0.00024 0.00083 -0.00026 D16 3.13953 0.00002 0.00135 0.00068 0.00204 3.14157 D17 3.14105 0.00002 0.00130 -0.00084 0.00044 3.14149 D18 -0.00151 0.00004 0.00160 0.00008 0.00165 0.00015 D19 -2.14066 0.00010 0.01197 0.00100 0.01290 -2.12776 D20 2.11855 0.00004 0.00974 0.00223 0.01198 2.13053 D21 -0.00764 0.00002 0.00874 0.00081 0.00949 0.00185 D22 1.00041 0.00008 0.01175 0.00158 0.01327 1.01368 D23 -1.02357 0.00002 0.00952 0.00280 0.01235 -1.01122 D24 3.13343 0.00000 0.00851 0.00138 0.00986 -3.13990 D25 0.00109 0.00000 -0.00107 0.00024 -0.00083 0.00026 D26 -3.14028 -0.00001 -0.00110 0.00012 -0.00098 -3.14127 D27 -3.13953 -0.00002 -0.00136 -0.00068 -0.00204 -3.14157 D28 0.00228 -0.00003 -0.00139 -0.00080 -0.00219 0.00008 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14138 -0.00001 -0.00004 -0.00012 -0.00015 -3.14153 D31 3.14138 0.00001 0.00004 0.00012 0.00015 3.14153 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00109 0.00000 0.00107 -0.00024 0.00083 -0.00026 D34 3.13953 0.00002 0.00136 0.00068 0.00204 3.14157 D35 3.14029 0.00001 0.00110 -0.00012 0.00098 3.14127 D36 -0.00228 0.00003 0.00139 0.00080 0.00219 -0.00008 D37 -0.01058 0.00003 0.01197 0.00112 0.01314 0.00256 D38 -1.99870 -0.00011 0.00965 0.00042 0.01004 -1.98866 D39 1.98329 -0.00002 0.01033 0.00102 0.01141 1.99470 D40 -2.13510 0.00007 0.01385 0.00203 0.01588 -2.11922 D41 2.15997 -0.00007 0.01153 0.00133 0.01278 2.17275 D42 -0.14122 0.00002 0.01221 0.00193 0.01415 -0.12707 D43 2.10854 0.00006 0.01408 0.00127 0.01541 2.12395 D44 0.12042 -0.00007 0.01176 0.00057 0.01232 0.13274 D45 -2.18077 0.00002 0.01244 0.00116 0.01368 -2.16709 D46 0.01058 -0.00003 -0.01197 -0.00112 -0.01314 -0.00256 D47 1.99869 0.00011 -0.00965 -0.00042 -0.01003 1.98865 D48 -1.98330 0.00002 -0.01033 -0.00102 -0.01141 -1.99471 D49 2.13508 -0.00007 -0.01384 -0.00203 -0.01587 2.11921 D50 -2.15999 0.00007 -0.01152 -0.00133 -0.01277 -2.17276 D51 0.14121 -0.00002 -0.01220 -0.00193 -0.01414 0.12707 D52 -2.10855 -0.00006 -0.01408 -0.00126 -0.01540 -2.12396 D53 -0.12044 0.00007 -0.01175 -0.00056 -0.01230 -0.13274 D54 2.18075 -0.00002 -0.01244 -0.00116 -0.01367 2.16708 Item Value Threshold Converged? Maximum Force 0.002651 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.029538 0.001800 NO RMS Displacement 0.008040 0.001200 NO Predicted change in Energy=-8.547213D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698237 -0.709603 0.033701 2 6 0 0.698251 0.709601 0.033739 3 6 0 1.901972 1.408930 -0.021744 4 6 0 3.109544 0.697887 -0.077122 5 6 0 3.109531 -0.697928 -0.077161 6 6 0 1.901945 -1.408951 -0.021821 7 6 0 -0.646203 -1.349746 0.095478 8 6 0 -0.646178 1.349766 0.095545 9 1 0 1.907330 2.497340 -0.021979 10 1 0 4.052062 1.242663 -0.120255 11 1 0 4.052038 -1.242719 -0.120325 12 1 0 1.907283 -2.497362 -0.022115 13 1 0 -0.820566 -2.017702 -0.773505 14 1 0 -0.820527 2.017766 -0.773407 15 1 0 -0.739198 2.020063 0.975461 16 1 0 -0.739235 -2.020080 0.975365 17 16 0 -1.805027 0.000020 0.151946 18 8 0 -2.478190 -0.000006 1.432349 19 8 0 -2.600498 0.000059 -1.055741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419203 0.000000 3 C 2.437259 1.393228 0.000000 4 C 2.794228 2.413869 1.402455 0.000000 5 C 2.413869 2.794227 2.429016 1.395814 0.000000 6 C 1.393228 2.437258 2.817881 2.429016 1.402455 7 C 1.490342 2.460137 3.757290 4.281148 3.815784 8 C 2.460137 1.490343 2.551534 3.815785 4.281148 9 H 3.427753 2.158932 1.088424 2.164808 3.414392 10 H 3.883707 3.399399 2.158758 1.089486 2.157803 11 H 3.399400 3.883707 3.415223 2.157803 1.089486 12 H 2.158932 3.427752 3.906295 3.414392 2.164808 13 H 2.160895 3.224380 4.440626 4.827539 4.203851 14 H 3.224377 2.160895 2.889234 4.203850 4.827536 15 H 3.225555 2.161114 2.888543 4.203439 4.827857 16 H 2.161112 3.225551 4.441656 4.827854 4.203438 17 S 2.604588 2.604588 3.969514 4.969155 4.969155 18 O 3.542518 3.542517 4.825485 5.829951 5.829952 19 O 3.545724 3.545724 4.829731 5.835173 5.835173 6 7 8 9 10 6 C 0.000000 7 C 2.551534 0.000000 8 C 3.757290 2.699512 0.000000 9 H 3.906295 4.618917 2.801989 0.000000 10 H 3.415223 5.370365 4.704413 2.486714 0.000000 11 H 2.158758 4.704413 5.370365 4.312481 2.485382 12 H 1.088424 2.801989 4.618917 4.994702 4.312481 13 H 2.889234 1.109819 3.482168 5.328397 5.899086 14 H 4.440622 3.482167 1.109820 2.869815 4.976898 15 H 4.441661 3.484054 1.110047 2.868238 4.976054 16 H 2.888544 1.110047 3.484050 5.329736 5.899355 17 S 3.969514 1.779868 1.779867 4.477550 5.993642 18 O 4.825487 2.639166 2.639166 5.252104 6.826346 19 O 4.829731 2.639422 2.639419 5.256005 6.831966 11 12 13 14 15 11 H 0.000000 12 H 2.486715 0.000000 13 H 4.976898 2.869812 0.000000 14 H 5.899082 5.328392 4.035468 0.000000 15 H 5.899359 5.329742 4.401028 1.750759 0.000000 16 H 4.976055 2.868243 1.750761 4.401024 4.040144 17 S 5.993643 4.477551 2.428338 2.428337 2.427909 18 O 6.826347 5.252106 3.418275 3.418277 2.704352 19 O 6.831965 5.256004 2.705397 2.705394 3.416231 16 17 18 19 16 H 0.000000 17 S 2.427908 0.000000 18 O 2.704348 1.446575 0.000000 19 O 3.416234 1.446127 2.491095 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698464 -0.709602 0.001055 2 6 0 -0.698464 0.709601 0.001055 3 6 0 -1.903457 1.408941 0.000354 4 6 0 -3.112304 0.697908 -0.000670 5 6 0 -3.112305 -0.697907 -0.000668 6 6 0 -1.903458 -1.408940 0.000356 7 6 0 0.647389 -1.349756 0.002036 8 6 0 0.647390 1.349755 0.002040 9 1 0 -1.908811 2.497351 0.000367 10 1 0 -4.055803 1.242691 -0.001530 11 1 0 -4.055804 -1.242690 -0.001526 12 1 0 -1.908812 -2.497351 0.000372 13 1 0 0.781026 -2.017737 0.878187 14 1 0 0.781025 2.017731 0.878195 15 1 0 0.781354 2.020075 -0.872562 16 1 0 0.781352 -2.020068 -0.872573 17 16 0 1.807597 0.000000 -0.000287 18 8 0 2.539746 0.000001 -1.247899 19 8 0 2.545874 -0.000001 1.243188 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5272151 0.6758768 0.6000150 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 340.9537800788 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\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\II_OP_PM6_BS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000518 0.000000 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.101644672099 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000156661 0.000006065 -0.000031307 2 6 0.000156177 -0.000005925 -0.000031231 3 6 0.000087351 -0.000056326 0.000019086 4 6 -0.000065457 -0.000002773 0.000000600 5 6 -0.000065381 0.000002802 0.000000589 6 6 0.000087190 0.000056147 0.000019127 7 6 -0.000217069 0.000104226 0.000092312 8 6 -0.000216543 -0.000103607 0.000091973 9 1 -0.000001134 -0.000001150 -0.000003654 10 1 -0.000035124 -0.000030621 -0.000002770 11 1 -0.000035156 0.000030638 -0.000002752 12 1 -0.000001092 0.000001205 -0.000003626 13 1 -0.000012220 -0.000032378 -0.000008541 14 1 -0.000012219 0.000032157 -0.000008445 15 1 0.000022733 -0.000002995 -0.000062809 16 1 0.000022746 0.000002760 -0.000062997 17 16 0.000260762 -0.000000128 0.000318432 18 8 0.000003347 -0.000000011 -0.000141576 19 8 -0.000135574 -0.000000083 -0.000182411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318432 RMS 0.000090940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000226910 RMS 0.000041218 Search for a local minimum. Step number 7 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 5 6 7 DE= -1.56D-05 DEPred=-8.55D-06 R= 1.83D+00 TightC=F SS= 1.41D+00 RLast= 7.05D-02 DXNew= 1.5578D+00 2.1149D-01 Trust test= 1.83D+00 RLast= 7.05D-02 DXMaxT set to 9.26D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00143 0.01120 0.01338 0.01573 0.01990 Eigenvalues --- 0.02020 0.02030 0.02049 0.02066 0.02090 Eigenvalues --- 0.03080 0.04414 0.05754 0.05893 0.06180 Eigenvalues --- 0.08053 0.08577 0.08773 0.09091 0.09228 Eigenvalues --- 0.10566 0.13436 0.16000 0.16000 0.16005 Eigenvalues --- 0.16058 0.22000 0.22609 0.23409 0.24047 Eigenvalues --- 0.24649 0.26468 0.27095 0.30674 0.31037 Eigenvalues --- 0.31243 0.31740 0.33528 0.34238 0.34644 Eigenvalues --- 0.34941 0.34984 0.35730 0.39190 0.40817 Eigenvalues --- 0.43774 0.44968 0.46248 0.58761 0.61573 Eigenvalues --- 0.88333 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.14950085D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99946 0.04966 -0.13655 0.09089 -0.00346 Iteration 1 RMS(Cart)= 0.00143635 RMS(Int)= 0.00002793 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00002791 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68191 -0.00002 -0.00004 0.00004 -0.00001 2.68189 R2 2.63282 -0.00002 -0.00013 0.00009 -0.00004 2.63278 R3 2.81634 0.00013 0.00004 0.00037 0.00040 2.81674 R4 2.63282 -0.00002 -0.00013 0.00009 -0.00004 2.63278 R5 2.81634 0.00013 0.00004 0.00037 0.00040 2.81674 R6 2.65026 -0.00010 -0.00016 -0.00006 -0.00023 2.65003 R7 2.05682 0.00000 -0.00002 0.00002 0.00000 2.05682 R8 2.63771 -0.00007 -0.00008 -0.00004 -0.00013 2.63757 R9 2.05883 -0.00005 -0.00005 -0.00007 -0.00012 2.05872 R10 2.65026 -0.00010 -0.00016 -0.00006 -0.00023 2.65003 R11 2.05883 -0.00005 -0.00005 -0.00007 -0.00012 2.05872 R12 2.05682 0.00000 -0.00002 0.00002 0.00000 2.05682 R13 2.09725 0.00003 -0.00008 0.00018 0.00011 2.09736 R14 2.09768 -0.00005 -0.00016 -0.00002 -0.00018 2.09751 R15 3.36346 -0.00010 -0.00025 -0.00024 -0.00048 3.36298 R16 2.09726 0.00003 -0.00008 0.00018 0.00011 2.09736 R17 2.09768 -0.00005 -0.00016 -0.00002 -0.00018 2.09751 R18 3.36346 -0.00010 -0.00025 -0.00024 -0.00048 3.36298 R19 2.73363 -0.00013 0.00024 -0.00023 0.00001 2.73364 R20 2.73278 0.00023 0.00042 0.00010 0.00051 2.73330 A1 2.09665 -0.00001 0.00002 0.00000 0.00001 2.09666 A2 2.01477 -0.00004 -0.00010 -0.00015 -0.00018 2.01459 A3 2.17176 0.00005 0.00009 0.00015 0.00017 2.17193 A4 2.09666 -0.00001 0.00002 0.00000 0.00001 2.09666 A5 2.01477 -0.00004 -0.00010 -0.00015 -0.00018 2.01459 A6 2.17176 0.00005 0.00009 0.00015 0.00017 2.17193 A7 2.08404 -0.00002 -0.00005 -0.00005 -0.00008 2.08396 A8 2.10157 0.00001 -0.00001 0.00003 0.00002 2.10159 A9 2.09757 0.00001 0.00006 0.00001 0.00006 2.09763 A10 2.10249 0.00002 0.00003 0.00005 0.00008 2.10256 A11 2.08626 0.00000 -0.00002 0.00004 0.00002 2.08628 A12 2.09444 -0.00002 -0.00001 -0.00009 -0.00010 2.09434 A13 2.10249 0.00002 0.00003 0.00005 0.00008 2.10256 A14 2.09444 -0.00002 -0.00001 -0.00009 -0.00010 2.09434 A15 2.08626 0.00000 -0.00002 0.00004 0.00002 2.08628 A16 2.08404 -0.00002 -0.00005 -0.00005 -0.00008 2.08396 A17 2.10157 0.00001 -0.00001 0.00003 0.00002 2.10159 A18 2.09757 0.00001 0.00006 0.00001 0.00006 2.09763 A19 1.94743 -0.00001 0.00012 -0.00011 -0.00003 1.94739 A20 1.94748 -0.00001 -0.00006 0.00000 -0.00010 1.94739 A21 1.83684 0.00003 -0.00012 0.00015 0.00015 1.83699 A22 1.81731 -0.00001 -0.00003 -0.00027 -0.00028 1.81704 A23 1.95948 -0.00001 0.00005 -0.00012 -0.00010 1.95938 A24 1.95869 0.00001 0.00004 0.00034 0.00036 1.95905 A25 1.94742 -0.00001 0.00012 -0.00011 -0.00003 1.94739 A26 1.94749 -0.00001 -0.00006 0.00000 -0.00010 1.94739 A27 1.83684 0.00003 -0.00012 0.00015 0.00015 1.83699 A28 1.81731 -0.00001 -0.00003 -0.00027 -0.00028 1.81704 A29 1.95948 -0.00001 0.00005 -0.00011 -0.00010 1.95938 A30 1.95869 0.00001 0.00004 0.00034 0.00035 1.95905 A31 1.72154 0.00001 -0.00007 -0.00001 0.00006 1.72161 A32 1.90821 0.00001 0.00014 0.00019 0.00029 1.90849 A33 1.90886 0.00000 0.00001 -0.00007 -0.00011 1.90875 A34 1.90821 0.00001 0.00014 0.00019 0.00029 1.90849 A35 1.90886 0.00000 0.00001 -0.00007 -0.00010 1.90875 A36 2.07512 -0.00003 -0.00019 -0.00018 -0.00035 2.07477 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14144 0.00000 -0.00006 0.00016 0.00010 3.14154 D3 -3.14145 0.00000 0.00006 -0.00015 -0.00009 -3.14154 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00026 0.00000 -0.00010 -0.00023 -0.00033 -0.00007 D6 -3.14157 0.00000 -0.00010 0.00008 -0.00002 -3.14159 D7 -3.14149 -0.00001 -0.00017 -0.00006 -0.00023 3.14147 D8 -0.00014 0.00000 -0.00017 0.00025 0.00009 -0.00006 D9 2.12776 0.00000 0.00181 -0.00023 0.00160 2.12936 D10 -2.13052 -0.00003 0.00181 -0.00063 0.00117 -2.12935 D11 -0.00184 0.00000 0.00176 -0.00012 0.00164 -0.00020 D12 -1.01368 0.00001 0.00187 -0.00039 0.00150 -1.01218 D13 1.01123 -0.00003 0.00187 -0.00079 0.00107 1.01230 D14 3.13990 0.00000 0.00182 -0.00028 0.00154 3.14145 D15 -0.00026 0.00000 0.00010 0.00023 0.00033 0.00007 D16 3.14157 0.00000 0.00010 -0.00008 0.00002 3.14159 D17 3.14149 0.00001 0.00017 0.00006 0.00023 -3.14147 D18 0.00015 0.00000 0.00017 -0.00025 -0.00009 0.00006 D19 -2.12776 0.00000 -0.00181 0.00022 -0.00160 -2.12935 D20 2.13053 0.00003 -0.00181 0.00063 -0.00117 2.12935 D21 0.00185 0.00000 -0.00176 0.00012 -0.00164 0.00020 D22 1.01368 -0.00001 -0.00187 0.00039 -0.00150 1.01218 D23 -1.01122 0.00003 -0.00188 0.00079 -0.00107 -1.01230 D24 -3.13990 0.00000 -0.00182 0.00028 -0.00154 -3.14145 D25 0.00026 0.00000 -0.00010 -0.00023 -0.00033 -0.00007 D26 -3.14127 -0.00001 -0.00016 -0.00023 -0.00039 3.14153 D27 -3.14157 0.00000 -0.00010 0.00008 -0.00002 -3.14159 D28 0.00008 0.00000 -0.00016 0.00008 -0.00008 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14153 0.00000 -0.00006 0.00000 -0.00006 3.14159 D31 3.14153 0.00000 0.00006 0.00000 0.00006 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00026 0.00000 0.00010 0.00023 0.00033 0.00007 D34 3.14157 0.00000 0.00010 -0.00008 0.00002 3.14159 D35 3.14127 0.00001 0.00016 0.00023 0.00039 -3.14153 D36 -0.00008 0.00000 0.00016 -0.00008 0.00008 0.00000 D37 0.00256 0.00000 -0.00244 0.00016 -0.00228 0.00028 D38 -1.98866 -0.00003 -0.00260 -0.00010 -0.00272 -1.99137 D39 1.99470 0.00000 -0.00246 0.00005 -0.00240 1.99231 D40 -2.11922 0.00000 -0.00254 0.00027 -0.00228 -2.12149 D41 2.17275 -0.00003 -0.00270 0.00001 -0.00272 2.17004 D42 -0.12707 0.00000 -0.00256 0.00016 -0.00240 -0.12947 D43 2.12395 0.00001 -0.00256 0.00046 -0.00209 2.12186 D44 0.13274 -0.00002 -0.00272 0.00019 -0.00253 0.13020 D45 -2.16709 0.00001 -0.00258 0.00035 -0.00221 -2.16930 D46 -0.00256 0.00000 0.00244 -0.00016 0.00228 -0.00028 D47 1.98865 0.00003 0.00260 0.00010 0.00272 1.99137 D48 -1.99471 0.00000 0.00246 -0.00005 0.00240 -1.99231 D49 2.11921 0.00000 0.00254 -0.00027 0.00228 2.12149 D50 -2.17276 0.00003 0.00270 -0.00001 0.00272 -2.17004 D51 0.12707 0.00000 0.00256 -0.00016 0.00240 0.12947 D52 -2.12396 -0.00001 0.00256 -0.00045 0.00210 -2.12186 D53 -0.13274 0.00002 0.00272 -0.00019 0.00254 -0.13021 D54 2.16708 -0.00001 0.00258 -0.00034 0.00222 2.16930 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.005894 0.001800 NO RMS Displacement 0.001436 0.001200 NO Predicted change in Energy=-3.350744D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698440 -0.709600 0.034225 2 6 0 0.698453 0.709598 0.034262 3 6 0 1.902130 1.408925 -0.021684 4 6 0 3.109506 0.697851 -0.077922 5 6 0 3.109493 -0.697892 -0.077959 6 6 0 1.902104 -1.408946 -0.021759 7 6 0 -0.646277 -1.349591 0.096660 8 6 0 -0.646252 1.349611 0.096728 9 1 0 1.907504 2.497336 -0.021906 10 1 0 4.051991 1.242502 -0.121791 11 1 0 4.051968 -1.242559 -0.121858 12 1 0 1.907456 -2.497358 -0.022039 13 1 0 -0.820511 -2.018811 -0.771447 14 1 0 -0.820472 2.018877 -0.771347 15 1 0 -0.739272 2.018877 0.977309 16 1 0 -0.739310 -2.018896 0.977210 17 16 0 -1.805000 0.000020 0.150856 18 8 0 -2.481309 -0.000007 1.429603 19 8 0 -2.598073 0.000059 -1.058732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419198 0.000000 3 C 2.437241 1.393207 0.000000 4 C 2.794054 2.413690 1.402336 0.000000 5 C 2.413690 2.794054 2.428903 1.395744 0.000000 6 C 1.393207 2.437241 2.817871 2.428903 1.402336 7 C 1.490554 2.460173 3.757365 4.281169 3.815890 8 C 2.460173 1.490554 2.551821 3.815890 4.281169 9 H 3.427743 2.158927 1.088425 2.164739 3.414294 10 H 3.883472 3.399200 2.158615 1.089425 2.157627 11 H 3.399200 3.883471 3.414997 2.157627 1.089425 12 H 2.158927 3.427743 3.906286 3.414295 2.164739 13 H 2.161100 3.225002 4.441204 4.827657 4.203652 14 H 3.225000 2.161100 2.889049 4.203651 4.827655 15 H 3.225059 2.161158 2.889124 4.203775 4.827776 16 H 2.161158 3.225057 4.441278 4.827774 4.203774 17 S 2.604683 2.604683 3.969584 4.969073 4.969073 18 O 3.544207 3.544207 4.827614 5.832397 5.832397 19 O 3.544738 3.544738 4.828271 5.833127 5.833127 6 7 8 9 10 6 C 0.000000 7 C 2.551821 0.000000 8 C 3.757365 2.699202 0.000000 9 H 3.906286 4.618950 2.802323 0.000000 10 H 3.414997 5.370325 4.704541 2.486647 0.000000 11 H 2.158615 4.704542 5.370325 4.312254 2.485061 12 H 1.088425 2.802323 4.618950 4.994694 4.312254 13 H 2.889048 1.109875 3.482867 5.329115 5.899110 14 H 4.441202 3.482866 1.109875 2.869223 4.976503 15 H 4.441281 3.482925 1.109952 2.869282 4.976644 16 H 2.889125 1.109952 3.482923 5.329185 5.899245 17 S 3.969584 1.779614 1.779613 4.477624 5.993534 18 O 4.827615 2.639215 2.639216 5.254072 6.828958 19 O 4.828271 2.639316 2.639316 5.254677 6.829706 11 12 13 14 15 11 H 0.000000 12 H 2.486647 0.000000 13 H 4.976503 2.869221 0.000000 14 H 5.899108 5.329112 4.037688 0.000000 15 H 5.899247 5.329188 4.400872 1.750541 0.000000 16 H 4.976644 2.869285 1.750542 4.400870 4.037773 17 S 5.993534 4.477625 2.428073 2.428073 2.427876 18 O 6.828958 5.254073 3.417374 3.417375 2.704654 19 O 6.829705 5.254676 2.705197 2.705196 3.417050 16 17 18 19 16 H 0.000000 17 S 2.427876 0.000000 18 O 2.704651 1.446578 0.000000 19 O 3.417052 1.446398 2.491073 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698639 -0.709599 0.000076 2 6 0 -0.698639 0.709599 0.000076 3 6 0 -1.903610 1.408936 -0.000013 4 6 0 -3.112301 0.697872 -0.000020 5 6 0 -3.112301 -0.697872 -0.000019 6 6 0 -1.903611 -1.408936 -0.000011 7 6 0 0.647521 -1.349601 0.000246 8 6 0 0.647521 1.349601 0.000248 9 1 0 -1.908979 2.497347 -0.000012 10 1 0 -4.055802 1.242531 -0.000026 11 1 0 -4.055802 -1.242531 -0.000024 12 1 0 -1.908979 -2.497347 -0.000009 13 1 0 0.781178 -2.018845 0.875501 14 1 0 0.781177 2.018843 0.875505 15 1 0 0.781409 2.018888 -0.875035 16 1 0 0.781409 -2.018885 -0.875041 17 16 0 1.807522 0.000000 0.000046 18 8 0 2.542583 0.000000 -1.245856 19 8 0 2.543468 0.000000 1.245217 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274020 0.6758319 0.5999877 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 340.9522065826 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\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\II_OP_PM6_BS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000131 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.101645140767 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004243 -0.000003073 -0.000002038 2 6 -0.000004307 0.000003076 -0.000002002 3 6 -0.000006902 0.000013221 -0.000005005 4 6 0.000012506 0.000034946 0.000001863 5 6 0.000012521 -0.000034941 0.000001846 6 6 -0.000006960 -0.000013268 -0.000004986 7 6 -0.000039047 0.000072664 0.000027608 8 6 -0.000039057 -0.000072479 0.000027449 9 1 -0.000003240 0.000003469 0.000001451 10 1 0.000001682 -0.000004022 0.000000413 11 1 0.000001673 0.000004026 0.000000428 12 1 -0.000003226 -0.000003446 0.000001465 13 1 0.000001868 -0.000018619 -0.000006073 14 1 0.000001883 0.000018551 -0.000006034 15 1 0.000015159 0.000011065 -0.000017782 16 1 0.000015154 -0.000011128 -0.000017901 17 16 0.000014467 -0.000000059 0.000128292 18 8 0.000040846 0.000000036 -0.000120042 19 8 -0.000010778 -0.000000017 -0.000008952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128292 RMS 0.000030655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125211 RMS 0.000014895 Search for a local minimum. Step number 8 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 5 6 7 8 DE= -4.69D-07 DEPred=-3.35D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.15D-02 DXMaxT set to 9.26D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00115 0.01120 0.01324 0.01573 0.01990 Eigenvalues --- 0.02020 0.02049 0.02055 0.02074 0.02090 Eigenvalues --- 0.03080 0.04125 0.05695 0.05892 0.05977 Eigenvalues --- 0.08054 0.08440 0.08580 0.09091 0.09093 Eigenvalues --- 0.10560 0.13438 0.15973 0.16000 0.16000 Eigenvalues --- 0.16022 0.22000 0.22348 0.23138 0.24047 Eigenvalues --- 0.24649 0.25415 0.26467 0.30526 0.31037 Eigenvalues --- 0.31243 0.31739 0.33100 0.34238 0.34409 Eigenvalues --- 0.34984 0.35026 0.37320 0.40817 0.40900 Eigenvalues --- 0.44742 0.44968 0.46477 0.59625 0.64290 Eigenvalues --- 0.85234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.80625113D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26861 -0.22117 -0.09799 0.08497 -0.03442 Iteration 1 RMS(Cart)= 0.00032124 RMS(Int)= 0.00000728 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68189 -0.00001 0.00005 -0.00008 -0.00003 2.68187 R2 2.63278 0.00001 0.00005 -0.00005 0.00000 2.63278 R3 2.81674 -0.00001 0.00009 -0.00008 0.00001 2.81675 R4 2.63278 0.00001 0.00005 -0.00005 0.00000 2.63278 R5 2.81674 -0.00001 0.00009 -0.00008 0.00001 2.81675 R6 2.65003 0.00002 0.00003 -0.00001 0.00001 2.65004 R7 2.05682 0.00000 0.00002 -0.00001 0.00001 2.05683 R8 2.63757 0.00004 0.00006 0.00003 0.00009 2.63766 R9 2.05872 0.00000 -0.00001 0.00000 -0.00001 2.05870 R10 2.65003 0.00002 0.00003 -0.00001 0.00001 2.65004 R11 2.05872 0.00000 -0.00001 0.00000 -0.00001 2.05870 R12 2.05682 0.00000 0.00002 -0.00001 0.00001 2.05683 R13 2.09736 0.00002 0.00003 0.00005 0.00008 2.09744 R14 2.09751 -0.00001 -0.00005 0.00000 -0.00005 2.09746 R15 3.36298 -0.00003 -0.00014 -0.00007 -0.00021 3.36277 R16 2.09736 0.00002 0.00003 0.00005 0.00008 2.09744 R17 2.09751 -0.00001 -0.00005 0.00000 -0.00005 2.09746 R18 3.36298 -0.00003 -0.00014 -0.00007 -0.00021 3.36277 R19 2.73364 -0.00013 -0.00005 -0.00012 -0.00016 2.73347 R20 2.73330 0.00001 0.00008 0.00000 0.00009 2.73338 A1 2.09666 0.00001 0.00001 0.00002 0.00003 2.09669 A2 2.01459 -0.00001 -0.00004 -0.00001 -0.00007 2.01453 A3 2.17193 0.00000 0.00003 -0.00001 0.00003 2.17196 A4 2.09666 0.00001 0.00001 0.00002 0.00003 2.09669 A5 2.01459 -0.00001 -0.00004 -0.00001 -0.00007 2.01453 A6 2.17193 0.00000 0.00003 -0.00001 0.00003 2.17196 A7 2.08396 -0.00001 -0.00002 -0.00001 -0.00004 2.08392 A8 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10159 A9 2.09763 0.00001 0.00002 0.00003 0.00005 2.09768 A10 2.10256 0.00000 0.00001 -0.00001 0.00000 2.10257 A11 2.08628 0.00001 0.00001 0.00003 0.00004 2.08632 A12 2.09434 0.00000 -0.00002 -0.00002 -0.00004 2.09430 A13 2.10256 0.00000 0.00001 -0.00001 0.00000 2.10257 A14 2.09434 0.00000 -0.00002 -0.00002 -0.00004 2.09430 A15 2.08628 0.00001 0.00001 0.00003 0.00004 2.08632 A16 2.08396 -0.00001 -0.00002 -0.00001 -0.00004 2.08392 A17 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10159 A18 2.09763 0.00001 0.00002 0.00003 0.00005 2.09768 A19 1.94739 -0.00001 -0.00003 -0.00006 -0.00008 1.94731 A20 1.94739 -0.00001 -0.00006 -0.00004 -0.00009 1.94730 A21 1.83699 0.00001 0.00007 0.00003 0.00007 1.83706 A22 1.81704 -0.00001 -0.00008 -0.00012 -0.00020 1.81684 A23 1.95938 0.00000 -0.00002 0.00003 0.00002 1.95940 A24 1.95905 0.00001 0.00011 0.00016 0.00027 1.95932 A25 1.94739 -0.00001 -0.00003 -0.00006 -0.00008 1.94731 A26 1.94739 -0.00001 -0.00006 -0.00004 -0.00009 1.94730 A27 1.83699 0.00001 0.00007 0.00003 0.00007 1.83706 A28 1.81704 -0.00001 -0.00008 -0.00012 -0.00020 1.81684 A29 1.95938 0.00000 -0.00002 0.00003 0.00002 1.95940 A30 1.95905 0.00001 0.00011 0.00016 0.00027 1.95932 A31 1.72161 0.00000 0.00006 -0.00004 -0.00001 1.72160 A32 1.90849 0.00001 0.00006 0.00007 0.00014 1.90863 A33 1.90875 0.00000 -0.00004 -0.00002 -0.00005 1.90871 A34 1.90849 0.00001 0.00006 0.00007 0.00014 1.90863 A35 1.90875 0.00000 -0.00004 -0.00002 -0.00005 1.90870 A36 2.07477 -0.00001 -0.00009 -0.00005 -0.00014 2.07462 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14154 0.00000 0.00003 0.00003 0.00005 3.14159 D3 -3.14154 0.00000 -0.00003 -0.00002 -0.00005 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00007 0.00000 -0.00004 0.00010 0.00007 0.00000 D6 -3.14159 0.00000 -0.00001 -0.00004 -0.00005 3.14154 D7 3.14147 0.00000 -0.00001 0.00013 0.00012 3.14159 D8 -0.00006 0.00000 0.00002 -0.00001 0.00000 -0.00005 D9 2.12936 0.00001 0.00045 -0.00003 0.00042 2.12978 D10 -2.12935 -0.00002 0.00030 -0.00024 0.00007 -2.12928 D11 -0.00020 0.00000 0.00044 -0.00005 0.00040 0.00019 D12 -1.01218 0.00001 0.00042 -0.00005 0.00037 -1.01181 D13 1.01230 -0.00001 0.00027 -0.00026 0.00001 1.01231 D14 3.14145 0.00000 0.00042 -0.00007 0.00034 -3.14140 D15 0.00007 0.00000 0.00004 -0.00010 -0.00007 0.00000 D16 3.14159 0.00000 0.00001 0.00004 0.00005 -3.14154 D17 -3.14147 0.00000 0.00001 -0.00013 -0.00012 -3.14159 D18 0.00006 0.00000 -0.00002 0.00001 -0.00001 0.00005 D19 -2.12935 -0.00001 -0.00045 0.00003 -0.00042 -2.12978 D20 2.12935 0.00002 -0.00030 0.00023 -0.00007 2.12928 D21 0.00020 0.00000 -0.00044 0.00005 -0.00040 -0.00019 D22 1.01218 -0.00001 -0.00042 0.00005 -0.00037 1.01181 D23 -1.01230 0.00001 -0.00027 0.00026 -0.00002 -1.01231 D24 -3.14145 0.00000 -0.00042 0.00007 -0.00034 3.14140 D25 -0.00007 0.00000 -0.00004 0.00010 0.00007 0.00000 D26 3.14153 0.00000 -0.00006 0.00012 0.00006 3.14159 D27 -3.14159 0.00000 -0.00001 -0.00004 -0.00005 3.14154 D28 0.00000 0.00000 -0.00004 -0.00002 -0.00006 -0.00005 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 -0.00002 0.00002 0.00000 3.14159 D31 3.14159 0.00000 0.00002 -0.00002 0.00000 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00007 0.00000 0.00004 -0.00010 -0.00007 0.00000 D34 3.14159 0.00000 0.00001 0.00004 0.00005 -3.14154 D35 -3.14153 0.00000 0.00006 -0.00012 -0.00006 -3.14159 D36 0.00000 0.00000 0.00004 0.00002 0.00006 0.00005 D37 0.00028 0.00000 -0.00061 0.00006 -0.00055 -0.00027 D38 -1.99137 -0.00001 -0.00073 -0.00002 -0.00074 -1.99212 D39 1.99231 0.00000 -0.00064 0.00002 -0.00063 1.99168 D40 -2.12149 0.00000 -0.00061 0.00010 -0.00051 -2.12200 D41 2.17004 -0.00001 -0.00073 0.00002 -0.00070 2.16933 D42 -0.12947 0.00000 -0.00064 0.00005 -0.00059 -0.13005 D43 2.12186 0.00000 -0.00057 0.00012 -0.00046 2.12140 D44 0.13020 -0.00001 -0.00069 0.00004 -0.00065 0.12956 D45 -2.16930 0.00000 -0.00060 0.00007 -0.00053 -2.16983 D46 -0.00028 0.00000 0.00061 -0.00006 0.00055 0.00027 D47 1.99137 0.00001 0.00073 0.00002 0.00074 1.99211 D48 -1.99231 0.00000 0.00064 -0.00002 0.00063 -1.99168 D49 2.12149 0.00000 0.00061 -0.00010 0.00051 2.12200 D50 -2.17004 0.00001 0.00073 -0.00002 0.00070 -2.16934 D51 0.12947 0.00000 0.00064 -0.00005 0.00059 0.13005 D52 -2.12186 0.00000 0.00057 -0.00012 0.00046 -2.12140 D53 -0.13021 0.00001 0.00069 -0.00004 0.00065 -0.12956 D54 2.16930 0.00000 0.00060 -0.00007 0.00053 2.16983 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001427 0.001800 YES RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-4.765085D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3957 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.1099 -DE/DX = 0.0 ! ! R14 R(7,16) 1.11 -DE/DX = 0.0 ! ! R15 R(7,17) 1.7796 -DE/DX = 0.0 ! ! R16 R(8,14) 1.1099 -DE/DX = 0.0 ! ! R17 R(8,15) 1.11 -DE/DX = 0.0 ! ! R18 R(8,17) 1.7796 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4466 -DE/DX = -0.0001 ! ! R20 R(17,19) 1.4464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1299 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4277 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4424 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1299 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4277 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4424 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4022 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4125 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1853 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.468 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5353 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9967 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.468 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9967 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5353 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4022 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4125 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1854 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.5773 -DE/DX = 0.0 ! ! A20 A(1,7,16) 111.5772 -DE/DX = 0.0 ! ! A21 A(1,7,17) 105.2518 -DE/DX = 0.0 ! ! A22 A(13,7,16) 104.1085 -DE/DX = 0.0 ! ! A23 A(13,7,17) 112.2644 -DE/DX = 0.0 ! ! A24 A(16,7,17) 112.245 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.5773 -DE/DX = 0.0 ! ! A26 A(2,8,15) 111.5773 -DE/DX = 0.0 ! ! A27 A(2,8,17) 105.2518 -DE/DX = 0.0 ! ! A28 A(14,8,15) 104.1085 -DE/DX = 0.0 ! ! A29 A(14,8,17) 112.2643 -DE/DX = 0.0 ! ! A30 A(15,8,17) 112.2451 -DE/DX = 0.0 ! ! A31 A(7,17,8) 98.641 -DE/DX = 0.0 ! ! A32 A(7,17,18) 109.3486 -DE/DX = 0.0 ! ! A33 A(7,17,19) 109.3636 -DE/DX = 0.0 ! ! A34 A(8,17,18) 109.3487 -DE/DX = 0.0 ! ! A35 A(8,17,19) 109.3635 -DE/DX = 0.0 ! ! A36 A(18,17,19) 118.8753 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9969 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.997 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0038 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 180.0001 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9929 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0032 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 122.0032 -DE/DX = 0.0 ! ! D10 D(2,1,7,16) -122.0027 -DE/DX = 0.0 ! ! D11 D(2,1,7,17) -0.0116 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9936 -DE/DX = 0.0 ! ! D13 D(6,1,7,16) 58.0005 -DE/DX = 0.0 ! ! D14 D(6,1,7,17) -180.0084 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0039 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -180.0001 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -179.9928 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.0033 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.003 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 122.003 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) 0.0117 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9937 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -58.0002 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) 180.0085 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0038 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 179.9962 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 180.0001 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.0001 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 180.0 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -180.0 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0038 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -180.0001 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -179.9962 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.0001 -DE/DX = 0.0 ! ! D37 D(1,7,17,8) 0.0161 -DE/DX = 0.0 ! ! D38 D(1,7,17,18) -114.0973 -DE/DX = 0.0 ! ! D39 D(1,7,17,19) 114.1508 -DE/DX = 0.0 ! ! D40 D(13,7,17,8) -121.5526 -DE/DX = 0.0 ! ! D41 D(13,7,17,18) 124.334 -DE/DX = 0.0 ! ! D42 D(13,7,17,19) -7.4179 -DE/DX = 0.0 ! ! D43 D(16,7,17,8) 121.5736 -DE/DX = 0.0 ! ! D44 D(16,7,17,18) 7.4602 -DE/DX = 0.0 ! ! D45 D(16,7,17,19) -124.2918 -DE/DX = 0.0 ! ! D46 D(2,8,17,7) -0.0161 -DE/DX = 0.0 ! ! D47 D(2,8,17,18) 114.0972 -DE/DX = 0.0 ! ! D48 D(2,8,17,19) -114.1508 -DE/DX = 0.0 ! ! D49 D(14,8,17,7) 121.5525 -DE/DX = 0.0 ! ! D50 D(14,8,17,18) -124.3341 -DE/DX = 0.0 ! ! D51 D(14,8,17,19) 7.4178 -DE/DX = 0.0 ! ! D52 D(15,8,17,7) -121.5737 -DE/DX = 0.0 ! ! D53 D(15,8,17,18) -7.4604 -DE/DX = 0.0 ! ! D54 D(15,8,17,19) 124.2915 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698440 -0.709600 0.034225 2 6 0 0.698453 0.709598 0.034262 3 6 0 1.902130 1.408925 -0.021684 4 6 0 3.109506 0.697851 -0.077922 5 6 0 3.109493 -0.697892 -0.077959 6 6 0 1.902104 -1.408946 -0.021759 7 6 0 -0.646277 -1.349591 0.096660 8 6 0 -0.646252 1.349611 0.096728 9 1 0 1.907504 2.497336 -0.021906 10 1 0 4.051991 1.242502 -0.121791 11 1 0 4.051968 -1.242559 -0.121858 12 1 0 1.907456 -2.497358 -0.022039 13 1 0 -0.820511 -2.018811 -0.771447 14 1 0 -0.820472 2.018877 -0.771347 15 1 0 -0.739272 2.018877 0.977309 16 1 0 -0.739310 -2.018896 0.977210 17 16 0 -1.805000 0.000020 0.150856 18 8 0 -2.481309 -0.000007 1.429603 19 8 0 -2.598073 0.000059 -1.058732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419198 0.000000 3 C 2.437241 1.393207 0.000000 4 C 2.794054 2.413690 1.402336 0.000000 5 C 2.413690 2.794054 2.428903 1.395744 0.000000 6 C 1.393207 2.437241 2.817871 2.428903 1.402336 7 C 1.490554 2.460173 3.757365 4.281169 3.815890 8 C 2.460173 1.490554 2.551821 3.815890 4.281169 9 H 3.427743 2.158927 1.088425 2.164739 3.414294 10 H 3.883472 3.399200 2.158615 1.089425 2.157627 11 H 3.399200 3.883471 3.414997 2.157627 1.089425 12 H 2.158927 3.427743 3.906286 3.414295 2.164739 13 H 2.161100 3.225002 4.441204 4.827657 4.203652 14 H 3.225000 2.161100 2.889049 4.203651 4.827655 15 H 3.225059 2.161158 2.889124 4.203775 4.827776 16 H 2.161158 3.225057 4.441278 4.827774 4.203774 17 S 2.604683 2.604683 3.969584 4.969073 4.969073 18 O 3.544207 3.544207 4.827614 5.832397 5.832397 19 O 3.544738 3.544738 4.828271 5.833127 5.833127 6 7 8 9 10 6 C 0.000000 7 C 2.551821 0.000000 8 C 3.757365 2.699202 0.000000 9 H 3.906286 4.618950 2.802323 0.000000 10 H 3.414997 5.370325 4.704541 2.486647 0.000000 11 H 2.158615 4.704542 5.370325 4.312254 2.485061 12 H 1.088425 2.802323 4.618950 4.994694 4.312254 13 H 2.889048 1.109875 3.482867 5.329115 5.899110 14 H 4.441202 3.482866 1.109875 2.869223 4.976503 15 H 4.441281 3.482925 1.109952 2.869282 4.976644 16 H 2.889125 1.109952 3.482923 5.329185 5.899245 17 S 3.969584 1.779614 1.779613 4.477624 5.993534 18 O 4.827615 2.639215 2.639216 5.254072 6.828958 19 O 4.828271 2.639316 2.639316 5.254677 6.829706 11 12 13 14 15 11 H 0.000000 12 H 2.486647 0.000000 13 H 4.976503 2.869221 0.000000 14 H 5.899108 5.329112 4.037688 0.000000 15 H 5.899247 5.329188 4.400872 1.750541 0.000000 16 H 4.976644 2.869285 1.750542 4.400870 4.037773 17 S 5.993534 4.477625 2.428073 2.428073 2.427876 18 O 6.828958 5.254073 3.417374 3.417375 2.704654 19 O 6.829705 5.254676 2.705197 2.705196 3.417050 16 17 18 19 16 H 0.000000 17 S 2.427876 0.000000 18 O 2.704651 1.446578 0.000000 19 O 3.417052 1.446398 2.491073 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698639 -0.709599 0.000076 2 6 0 -0.698639 0.709599 0.000076 3 6 0 -1.903610 1.408936 -0.000013 4 6 0 -3.112301 0.697872 -0.000020 5 6 0 -3.112301 -0.697872 -0.000019 6 6 0 -1.903611 -1.408936 -0.000011 7 6 0 0.647521 -1.349601 0.000246 8 6 0 0.647521 1.349601 0.000248 9 1 0 -1.908979 2.497347 -0.000012 10 1 0 -4.055802 1.242531 -0.000026 11 1 0 -4.055802 -1.242531 -0.000024 12 1 0 -1.908979 -2.497347 -0.000009 13 1 0 0.781178 -2.018845 0.875501 14 1 0 0.781177 2.018843 0.875505 15 1 0 0.781409 2.018888 -0.875035 16 1 0 0.781409 -2.018885 -0.875041 17 16 0 1.807522 0.000000 0.000046 18 8 0 2.542583 0.000000 -1.245856 19 8 0 2.543468 0.000000 1.245217 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274020 0.6758319 0.5999877 ********************************************************************** 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 -- -1.17791 -1.11935 -1.04470 -1.03175 -0.99816 Alpha occ. eigenvalues -- -0.91464 -0.89281 -0.79310 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59843 -0.59576 -0.59535 -0.55558 Alpha occ. eigenvalues -- -0.54859 -0.53902 -0.53412 -0.52354 -0.52254 Alpha occ. eigenvalues -- -0.48036 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42114 -0.40653 -0.37286 -0.36103 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02405 0.07692 0.09667 Alpha virt. eigenvalues -- 0.10706 0.12245 0.13356 0.13871 0.14558 Alpha virt. eigenvalues -- 0.15939 0.16283 0.16477 0.16964 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32216 0.32725 Alpha virt. eigenvalues -- 0.32954 0.34529 0.36198 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956995 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956995 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169637 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137215 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137215 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169637 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.797004 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797004 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842475 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848852 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848852 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842475 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772906 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772906 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772877 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772877 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.555791 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924218 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.924070 Mulliken charges: 1 1 C 0.043005 2 C 0.043005 3 C -0.169637 4 C -0.137215 5 C -0.137215 6 C -0.169637 7 C -0.797004 8 C -0.797004 9 H 0.157525 10 H 0.151148 11 H 0.151148 12 H 0.157525 13 H 0.227094 14 H 0.227094 15 H 0.227123 16 H 0.227123 17 S 2.444209 18 O -0.924218 19 O -0.924070 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043005 2 C 0.043005 3 C -0.012112 4 C 0.013933 5 C 0.013933 6 C -0.012111 7 C -0.342787 8 C -0.342787 17 S 2.444209 18 O -0.924218 19 O -0.924070 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5813 Y= 0.0000 Z= 0.0031 Tot= 5.5813 N-N= 3.409522065826D+02 E-N=-6.097464639129D+02 KE=-3.445622311187D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RPM6|ZDO|C8H8O2S1|ZZY15|19-Feb-201 8|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine| |Title Card Required||0,1|C,0.6984396538,-0.7095995341,0.0342249325|C, 0.6984531192,0.7095981124,0.0342618115|C,1.9021303572,1.408924995,-0.0 216842944|C,3.1095064229,0.6978513029,-0.0779219672|C,3.1094932267,-0. 6978922383,-0.0779591579|C,1.9021037627,-1.4089460736,-0.0217587855|C, -0.6462772309,-1.3495906038,0.0966597227|C,-0.6462517694,1.3496112813, 0.0967277447|H,1.907503744,2.4973363843,-0.0219064396|H,4.0519912425,1 .2425024227,-0.1217913392|H,4.0519677533,-1.2425588289,-0.1218580717|H ,1.907456475,-2.4973576102,-0.0220387239|H,-0.8205112256,-2.0188108155 ,-0.7714472464|H,-0.8204724429,2.0188774498,-0.7713468797|H,-0.7392723 639,2.0188769612,0.9773094988|H,-0.7393096389,-2.0188963893,0.97721000 54|S,-1.8050001613,0.0000200584,0.1508560189|O,-2.4813087353,-0.000006 5089,1.4296031803|O,-2.5980731893,0.0000586347,-1.0587320091||Version= EM64W-G09RevD.01|State=1-A|HF=-0.1016451|RMSD=7.964e-009|RMSF=3.066e-0 05|Dipole=2.1934086,-0.000017,-0.1033595|PG=C01 [X(C8H8O2S1)]||@ One man practicing sportsmanship is far better than 50 preaching it. -- Knute K. Rockne Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 19:19:54 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\II_OP_PM6_BS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6984396538,-0.7095995341,0.0342249325 C,0,0.6984531192,0.7095981124,0.0342618115 C,0,1.9021303572,1.408924995,-0.0216842944 C,0,3.1095064229,0.6978513029,-0.0779219672 C,0,3.1094932267,-0.6978922383,-0.0779591579 C,0,1.9021037627,-1.4089460736,-0.0217587855 C,0,-0.6462772309,-1.3495906038,0.0966597227 C,0,-0.6462517694,1.3496112813,0.0967277447 H,0,1.907503744,2.4973363843,-0.0219064396 H,0,4.0519912425,1.2425024227,-0.1217913392 H,0,4.0519677533,-1.2425588289,-0.1218580717 H,0,1.907456475,-2.4973576102,-0.0220387239 H,0,-0.8205112256,-2.0188108155,-0.7714472464 H,0,-0.8204724429,2.0188774498,-0.7713468797 H,0,-0.7392723639,2.0188769612,0.9773094988 H,0,-0.7393096389,-2.0188963893,0.9772100054 S,0,-1.8050001613,0.0000200584,0.1508560189 O,0,-2.4813087353,-0.0000065089,1.4296031803 O,0,-2.5980731893,0.0000586347,-1.0587320091 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3932 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4906 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4023 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0884 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3957 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4023 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.1099 calculate D2E/DX2 analytically ! ! R14 R(7,16) 1.11 calculate D2E/DX2 analytically ! ! R15 R(7,17) 1.7796 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.1099 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.11 calculate D2E/DX2 analytically ! ! R18 R(8,17) 1.7796 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4466 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1299 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.4277 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.4424 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1299 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 115.4277 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 124.4424 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.4022 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4125 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.1853 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.468 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.5353 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.9967 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.468 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 119.9967 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.5353 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.4022 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.4125 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.1854 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 111.5773 calculate D2E/DX2 analytically ! ! A20 A(1,7,16) 111.5772 calculate D2E/DX2 analytically ! ! A21 A(1,7,17) 105.2518 calculate D2E/DX2 analytically ! ! A22 A(13,7,16) 104.1085 calculate D2E/DX2 analytically ! ! A23 A(13,7,17) 112.2644 calculate D2E/DX2 analytically ! ! A24 A(16,7,17) 112.245 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 111.5773 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 111.5773 calculate D2E/DX2 analytically ! ! A27 A(2,8,17) 105.2518 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 104.1085 calculate D2E/DX2 analytically ! ! A29 A(14,8,17) 112.2643 calculate D2E/DX2 analytically ! ! A30 A(15,8,17) 112.2451 calculate D2E/DX2 analytically ! ! A31 A(7,17,8) 98.641 calculate D2E/DX2 analytically ! ! A32 A(7,17,18) 109.3486 calculate D2E/DX2 analytically ! ! A33 A(7,17,19) 109.3636 calculate D2E/DX2 analytically ! ! A34 A(8,17,18) 109.3487 calculate D2E/DX2 analytically ! ! A35 A(8,17,19) 109.3635 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 118.8753 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0001 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9969 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.997 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0038 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.9999 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9929 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.0032 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 122.0032 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,16) -122.0027 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,17) -0.0116 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -57.9936 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,16) 58.0005 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,17) 179.9916 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0039 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.9999 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -179.9928 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 0.0033 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -122.003 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 122.003 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) 0.0117 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 57.9937 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -58.0002 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) -179.9915 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0038 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.9962 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.9999 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.0001 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 180.0 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0038 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.9999 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9962 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.0001 calculate D2E/DX2 analytically ! ! D37 D(1,7,17,8) 0.0161 calculate D2E/DX2 analytically ! ! D38 D(1,7,17,18) -114.0973 calculate D2E/DX2 analytically ! ! D39 D(1,7,17,19) 114.1508 calculate D2E/DX2 analytically ! ! D40 D(13,7,17,8) -121.5526 calculate D2E/DX2 analytically ! ! D41 D(13,7,17,18) 124.334 calculate D2E/DX2 analytically ! ! D42 D(13,7,17,19) -7.4179 calculate D2E/DX2 analytically ! ! D43 D(16,7,17,8) 121.5736 calculate D2E/DX2 analytically ! ! D44 D(16,7,17,18) 7.4602 calculate D2E/DX2 analytically ! ! D45 D(16,7,17,19) -124.2918 calculate D2E/DX2 analytically ! ! D46 D(2,8,17,7) -0.0161 calculate D2E/DX2 analytically ! ! D47 D(2,8,17,18) 114.0972 calculate D2E/DX2 analytically ! ! D48 D(2,8,17,19) -114.1508 calculate D2E/DX2 analytically ! ! D49 D(14,8,17,7) 121.5525 calculate D2E/DX2 analytically ! ! D50 D(14,8,17,18) -124.3341 calculate D2E/DX2 analytically ! ! D51 D(14,8,17,19) 7.4178 calculate D2E/DX2 analytically ! ! D52 D(15,8,17,7) -121.5737 calculate D2E/DX2 analytically ! ! D53 D(15,8,17,18) -7.4604 calculate D2E/DX2 analytically ! ! D54 D(15,8,17,19) 124.2915 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698440 -0.709600 0.034225 2 6 0 0.698453 0.709598 0.034262 3 6 0 1.902130 1.408925 -0.021684 4 6 0 3.109506 0.697851 -0.077922 5 6 0 3.109493 -0.697892 -0.077959 6 6 0 1.902104 -1.408946 -0.021759 7 6 0 -0.646277 -1.349591 0.096660 8 6 0 -0.646252 1.349611 0.096728 9 1 0 1.907504 2.497336 -0.021906 10 1 0 4.051991 1.242502 -0.121791 11 1 0 4.051968 -1.242559 -0.121858 12 1 0 1.907456 -2.497358 -0.022039 13 1 0 -0.820511 -2.018811 -0.771447 14 1 0 -0.820472 2.018877 -0.771347 15 1 0 -0.739272 2.018877 0.977309 16 1 0 -0.739310 -2.018896 0.977210 17 16 0 -1.805000 0.000020 0.150856 18 8 0 -2.481309 -0.000007 1.429603 19 8 0 -2.598073 0.000059 -1.058732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419198 0.000000 3 C 2.437241 1.393207 0.000000 4 C 2.794054 2.413690 1.402336 0.000000 5 C 2.413690 2.794054 2.428903 1.395744 0.000000 6 C 1.393207 2.437241 2.817871 2.428903 1.402336 7 C 1.490554 2.460173 3.757365 4.281169 3.815890 8 C 2.460173 1.490554 2.551821 3.815890 4.281169 9 H 3.427743 2.158927 1.088425 2.164739 3.414294 10 H 3.883472 3.399200 2.158615 1.089425 2.157627 11 H 3.399200 3.883471 3.414997 2.157627 1.089425 12 H 2.158927 3.427743 3.906286 3.414295 2.164739 13 H 2.161100 3.225002 4.441204 4.827657 4.203652 14 H 3.225000 2.161100 2.889049 4.203651 4.827655 15 H 3.225059 2.161158 2.889124 4.203775 4.827776 16 H 2.161158 3.225057 4.441278 4.827774 4.203774 17 S 2.604683 2.604683 3.969584 4.969073 4.969073 18 O 3.544207 3.544207 4.827614 5.832397 5.832397 19 O 3.544738 3.544738 4.828271 5.833127 5.833127 6 7 8 9 10 6 C 0.000000 7 C 2.551821 0.000000 8 C 3.757365 2.699202 0.000000 9 H 3.906286 4.618950 2.802323 0.000000 10 H 3.414997 5.370325 4.704541 2.486647 0.000000 11 H 2.158615 4.704542 5.370325 4.312254 2.485061 12 H 1.088425 2.802323 4.618950 4.994694 4.312254 13 H 2.889048 1.109875 3.482867 5.329115 5.899110 14 H 4.441202 3.482866 1.109875 2.869223 4.976503 15 H 4.441281 3.482925 1.109952 2.869282 4.976644 16 H 2.889125 1.109952 3.482923 5.329185 5.899245 17 S 3.969584 1.779614 1.779613 4.477624 5.993534 18 O 4.827615 2.639215 2.639216 5.254072 6.828958 19 O 4.828271 2.639316 2.639316 5.254677 6.829706 11 12 13 14 15 11 H 0.000000 12 H 2.486647 0.000000 13 H 4.976503 2.869221 0.000000 14 H 5.899108 5.329112 4.037688 0.000000 15 H 5.899247 5.329188 4.400872 1.750541 0.000000 16 H 4.976644 2.869285 1.750542 4.400870 4.037773 17 S 5.993534 4.477625 2.428073 2.428073 2.427876 18 O 6.828958 5.254073 3.417374 3.417375 2.704654 19 O 6.829705 5.254676 2.705197 2.705196 3.417050 16 17 18 19 16 H 0.000000 17 S 2.427876 0.000000 18 O 2.704651 1.446578 0.000000 19 O 3.417052 1.446398 2.491073 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698639 -0.709599 0.000076 2 6 0 -0.698639 0.709599 0.000076 3 6 0 -1.903610 1.408936 -0.000013 4 6 0 -3.112301 0.697872 -0.000020 5 6 0 -3.112301 -0.697872 -0.000019 6 6 0 -1.903611 -1.408936 -0.000011 7 6 0 0.647521 -1.349601 0.000246 8 6 0 0.647521 1.349601 0.000248 9 1 0 -1.908979 2.497347 -0.000012 10 1 0 -4.055802 1.242531 -0.000026 11 1 0 -4.055802 -1.242531 -0.000024 12 1 0 -1.908979 -2.497347 -0.000009 13 1 0 0.781178 -2.018845 0.875501 14 1 0 0.781177 2.018843 0.875505 15 1 0 0.781409 2.018888 -0.875035 16 1 0 0.781409 -2.018885 -0.875041 17 16 0 1.807522 0.000000 0.000046 18 8 0 2.542583 0.000000 -1.245856 19 8 0 2.543468 0.000000 1.245217 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274020 0.6758319 0.5999877 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 340.9522065826 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\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\II_OP_PM6_BS.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=1902581. 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) = -0.101645140765 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 47 RMS=7.01D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 27 RMS=1.09D-06 Max=8.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=1.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.58 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 -- -1.17791 -1.11935 -1.04470 -1.03175 -0.99816 Alpha occ. eigenvalues -- -0.91464 -0.89281 -0.79310 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59843 -0.59576 -0.59535 -0.55558 Alpha occ. eigenvalues -- -0.54859 -0.53902 -0.53412 -0.52354 -0.52254 Alpha occ. eigenvalues -- -0.48036 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42114 -0.40653 -0.37286 -0.36103 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02405 0.07692 0.09667 Alpha virt. eigenvalues -- 0.10706 0.12245 0.13356 0.13871 0.14558 Alpha virt. eigenvalues -- 0.15939 0.16283 0.16477 0.16964 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32216 0.32725 Alpha virt. eigenvalues -- 0.32954 0.34529 0.36198 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956995 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956995 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169637 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137215 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137215 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169637 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.797004 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797004 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842475 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848852 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848852 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842475 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772906 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772906 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772877 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772877 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.555791 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924218 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.924070 Mulliken charges: 1 1 C 0.043005 2 C 0.043005 3 C -0.169637 4 C -0.137215 5 C -0.137215 6 C -0.169637 7 C -0.797004 8 C -0.797004 9 H 0.157525 10 H 0.151148 11 H 0.151148 12 H 0.157525 13 H 0.227094 14 H 0.227094 15 H 0.227123 16 H 0.227123 17 S 2.444209 18 O -0.924218 19 O -0.924070 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043005 2 C 0.043005 3 C -0.012111 4 C 0.013933 5 C 0.013933 6 C -0.012111 7 C -0.342787 8 C -0.342787 17 S 2.444209 18 O -0.924218 19 O -0.924070 APT charges: 1 1 C 0.135077 2 C 0.135077 3 C -0.190084 4 C -0.187353 5 C -0.187353 6 C -0.190084 7 C -1.152319 8 C -1.152319 9 H 0.187809 10 H 0.190321 11 H 0.190321 12 H 0.187809 13 H 0.271784 14 H 0.271784 15 H 0.271811 16 H 0.271811 17 S 3.461144 18 O -1.257559 19 O -1.257594 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135077 2 C 0.135077 3 C -0.002275 4 C 0.002968 5 C 0.002967 6 C -0.002274 7 C -0.608723 8 C -0.608724 17 S 3.461144 18 O -1.257559 19 O -1.257594 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5813 Y= 0.0000 Z= 0.0031 Tot= 5.5813 N-N= 3.409522065826D+02 E-N=-6.097464638789D+02 KE=-3.445622312182D+01 Exact polarizability: 112.856 0.000 89.452 0.004 0.000 42.439 Approx polarizability: 83.517 0.000 79.041 0.004 0.000 32.962 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.1147 -0.2791 -0.0094 0.1111 1.6277 2.3317 Low frequencies --- 51.7409 127.8514 230.4089 Diagonal vibrational polarizability: 47.8175765 41.0132649 108.1901384 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 51.7404 127.8513 230.4089 Red. masses -- 5.0459 3.8446 3.5018 Frc consts -- 0.0080 0.0370 0.1095 IR Inten -- 7.7657 0.0000 12.2081 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 2 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 3 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 4 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 5 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 6 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 7 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 8 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 9 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 10 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 11 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 12 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 13 1 0.01 -0.14 -0.33 -0.07 0.13 0.23 0.15 -0.13 -0.19 14 1 0.01 0.14 -0.33 0.07 0.13 -0.23 0.15 0.13 -0.19 15 1 -0.01 -0.14 -0.33 -0.07 -0.13 -0.23 -0.15 -0.13 -0.19 16 1 -0.01 0.14 -0.33 0.07 -0.13 0.23 -0.15 0.13 -0.19 17 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 18 8 0.23 0.00 0.13 0.00 -0.18 0.00 0.08 0.00 -0.01 19 8 -0.23 0.00 0.13 0.00 0.18 0.00 -0.08 0.00 -0.01 4 5 6 A A A Frequencies -- 263.4358 298.7192 299.2827 Red. masses -- 3.2586 10.8268 5.8762 Frc consts -- 0.1332 0.5692 0.3101 IR Inten -- 0.0001 13.1164 20.9097 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.17 -0.01 0.00 0.03 0.25 0.00 2 6 0.00 0.00 -0.03 0.17 0.01 0.00 -0.03 0.25 0.00 3 6 0.00 0.00 0.02 0.21 0.03 0.00 -0.16 0.04 0.00 4 6 0.00 0.00 0.04 0.24 0.00 0.00 -0.07 -0.16 0.00 5 6 0.00 0.00 -0.04 0.24 0.00 0.00 0.07 -0.16 0.00 6 6 0.00 0.00 -0.02 0.21 -0.03 0.00 0.16 0.04 0.00 7 6 0.00 0.00 0.18 0.08 -0.12 0.00 -0.05 0.16 0.00 8 6 0.00 0.00 -0.18 0.08 0.12 0.00 0.05 0.16 0.00 9 1 0.00 0.00 0.03 0.21 0.03 0.00 -0.37 0.04 0.00 10 1 0.00 0.00 0.09 0.22 -0.02 0.00 -0.14 -0.28 0.00 11 1 0.00 0.00 -0.09 0.22 0.02 0.00 0.14 -0.28 0.00 12 1 0.00 0.00 -0.03 0.21 -0.03 0.00 0.37 0.04 0.00 13 1 -0.03 0.24 0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 14 1 0.03 0.24 -0.38 0.10 0.11 0.00 0.10 0.13 0.00 15 1 -0.03 -0.24 -0.38 0.10 0.11 0.00 0.10 0.13 0.00 16 1 0.03 -0.24 0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 17 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 18 8 0.00 0.22 0.00 -0.42 0.00 -0.16 0.00 -0.23 0.00 19 8 0.00 -0.22 0.00 -0.42 0.00 0.16 0.00 -0.23 0.00 7 8 9 A A A Frequencies -- 324.9321 403.9759 450.0311 Red. masses -- 2.6827 2.5577 6.7356 Frc consts -- 0.1669 0.2459 0.8037 IR Inten -- 7.9732 14.2639 151.1971 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.20 0.02 -0.18 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.05 0.05 0.05 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.05 -0.05 0.05 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 7 6 0.00 0.00 0.11 0.00 0.00 0.00 0.09 0.13 0.00 8 6 0.00 0.00 0.11 0.00 0.00 0.00 -0.09 0.13 0.00 9 1 0.00 0.00 -0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 10 1 0.00 0.00 0.04 0.00 0.00 0.12 0.11 0.15 0.00 11 1 0.00 0.00 0.04 0.00 0.00 0.12 -0.11 0.15 0.00 12 1 0.00 0.00 -0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 13 1 0.01 0.30 0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 14 1 0.01 -0.30 0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 15 1 -0.01 0.30 0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 16 1 -0.01 -0.30 0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 17 16 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.27 0.00 18 8 0.17 0.00 -0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 19 8 -0.17 0.00 -0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 10 11 12 A A A Frequencies -- 454.9390 495.8616 535.1720 Red. masses -- 2.3523 12.6025 6.0897 Frc consts -- 0.2868 1.8257 1.0276 IR Inten -- 0.0001 151.6155 0.4654 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.01 0.01 0.00 0.22 -0.05 0.00 2 6 0.00 0.00 -0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 3 6 0.00 0.00 -0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 4 6 0.00 0.00 0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 5 6 0.00 0.00 -0.19 -0.25 0.00 0.00 0.20 0.17 0.00 6 6 0.00 0.00 0.09 -0.13 0.16 0.00 0.18 0.10 0.00 7 6 0.00 0.00 0.00 0.12 0.12 0.00 0.23 -0.11 0.00 8 6 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 0.00 9 1 0.00 0.00 -0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 10 1 0.00 0.00 0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 11 1 0.00 0.00 -0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 12 1 0.00 0.00 0.20 -0.14 0.15 0.00 0.04 0.10 0.00 13 1 0.10 -0.13 -0.13 0.09 0.15 0.02 0.27 -0.12 -0.01 14 1 -0.10 -0.13 0.13 0.09 -0.15 0.02 -0.27 -0.12 0.01 15 1 0.10 0.13 0.13 0.09 -0.15 -0.02 -0.27 -0.12 -0.01 16 1 -0.10 0.13 -0.13 0.09 0.15 -0.02 0.27 -0.12 0.01 17 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 19 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 13 14 15 A A A Frequencies -- 586.9372 637.9513 796.5429 Red. masses -- 6.5185 2.5558 1.1838 Frc consts -- 1.3231 0.6128 0.4425 IR Inten -- 22.9640 0.0000 43.7186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 2 6 -0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 3 6 0.00 0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 4 6 0.20 0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 5 6 0.20 -0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 6 6 0.00 -0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 7 6 -0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 8 6 -0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 9 1 0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 10 1 0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 11 1 0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 12 1 0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 13 1 -0.16 0.21 0.02 0.18 -0.22 -0.15 -0.06 0.09 0.06 14 1 -0.16 -0.21 0.02 -0.18 -0.22 0.15 -0.06 -0.09 0.06 15 1 -0.16 -0.21 -0.02 0.18 0.22 0.15 0.06 0.09 0.06 16 1 -0.16 0.21 -0.02 -0.18 0.22 -0.15 0.06 -0.09 0.06 17 16 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 -0.09 0.00 0.01 0.00 -0.01 0.00 0.01 19 8 -0.01 0.00 0.09 0.00 -0.01 0.00 0.01 0.00 0.01 16 17 18 A A A Frequencies -- 797.7701 824.5899 849.9446 Red. masses -- 4.5361 5.8583 6.3781 Frc consts -- 1.7009 2.3469 2.7147 IR Inten -- 38.4443 12.0242 198.6115 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.09 0.05 0.00 0.00 -0.02 0.00 2 6 0.01 -0.01 0.00 -0.09 0.05 0.00 0.00 -0.02 0.00 3 6 0.03 -0.06 0.00 0.05 0.24 0.00 0.05 -0.01 0.00 4 6 -0.03 -0.01 0.00 0.28 -0.17 0.00 0.08 -0.01 0.00 5 6 -0.03 0.01 0.00 -0.28 -0.17 0.00 -0.08 -0.01 0.00 6 6 0.03 0.06 0.00 -0.05 0.24 0.00 -0.05 -0.01 0.00 7 6 0.15 0.32 0.00 0.13 -0.14 0.00 0.24 0.30 0.00 8 6 0.15 -0.32 0.00 -0.13 -0.14 0.00 -0.24 0.30 0.00 9 1 0.04 -0.06 0.00 -0.15 0.22 0.00 0.10 -0.01 0.00 10 1 0.01 0.06 0.00 0.30 -0.08 0.00 0.13 0.09 0.00 11 1 0.01 -0.06 0.00 -0.30 -0.08 0.00 -0.13 0.09 0.00 12 1 0.04 0.06 0.00 0.15 0.22 0.00 -0.10 -0.01 0.00 13 1 0.26 0.32 0.02 0.20 -0.13 -0.02 0.25 0.27 0.03 14 1 0.26 -0.32 0.02 -0.20 -0.13 0.02 -0.25 0.27 -0.03 15 1 0.26 -0.32 -0.02 -0.20 -0.13 -0.02 -0.25 0.27 0.03 16 1 0.26 0.32 -0.02 0.20 -0.13 0.02 0.25 0.27 -0.03 17 16 -0.12 0.00 0.00 0.00 0.04 0.00 0.00 -0.25 0.00 18 8 -0.04 0.00 0.07 0.00 -0.02 0.00 0.00 0.02 0.00 19 8 -0.04 0.00 -0.07 0.00 -0.02 0.00 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 874.6319 885.0427 900.1834 Red. masses -- 1.4865 2.9399 1.8409 Frc consts -- 0.6700 1.3568 0.8789 IR Inten -- 0.0001 11.8089 61.6392 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 -0.03 -0.11 0.00 0.00 0.00 -0.05 2 6 0.00 0.00 -0.06 -0.03 0.11 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 -0.06 -0.08 0.17 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 -0.03 -0.06 0.00 0.00 0.00 0.00 0.05 5 6 0.00 0.00 0.03 -0.06 0.00 0.00 0.00 0.00 0.05 6 6 0.00 0.00 0.06 -0.08 -0.17 0.00 0.00 0.00 -0.02 7 6 0.00 0.00 -0.12 0.17 -0.08 0.00 0.00 0.00 0.15 8 6 0.00 0.00 0.12 0.17 0.08 0.00 0.00 0.00 0.15 9 1 0.00 0.00 0.42 -0.26 0.16 0.00 0.00 0.00 0.07 10 1 0.00 0.00 0.18 -0.13 -0.10 0.00 0.00 0.00 -0.29 11 1 0.00 0.00 -0.18 -0.13 0.10 0.00 0.00 0.00 -0.29 12 1 0.00 0.00 -0.42 -0.26 -0.16 0.00 0.00 0.00 0.07 13 1 0.06 0.32 0.16 0.37 -0.08 -0.03 -0.06 -0.39 -0.18 14 1 -0.06 0.32 -0.16 0.37 0.08 -0.03 -0.06 0.39 -0.18 15 1 0.07 -0.32 -0.16 0.37 0.08 0.03 0.06 -0.39 -0.18 16 1 -0.07 -0.32 0.16 0.37 -0.08 0.03 0.06 0.39 -0.18 17 16 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 18 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 19 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 22 23 24 A A A Frequencies -- 913.2301 956.4737 983.6278 Red. masses -- 1.4438 1.4839 1.6450 Frc consts -- 0.7094 0.7998 0.9377 IR Inten -- 0.0000 1.9600 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 2 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 4 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 5 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 7 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 8 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 9 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 10 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 11 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 12 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 13 1 -0.16 -0.21 -0.09 0.17 0.10 0.03 0.07 0.02 0.00 14 1 0.16 -0.21 0.09 0.17 -0.10 0.03 -0.07 0.02 0.00 15 1 -0.16 0.21 0.09 -0.17 0.10 0.03 0.07 -0.02 0.00 16 1 0.16 0.21 -0.09 -0.17 -0.10 0.03 -0.07 -0.02 0.00 17 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 8 0.00 0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 19 8 0.00 -0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1028.3166 1036.0606 1052.4057 Red. masses -- 15.6093 1.2138 1.1908 Frc consts -- 9.7250 0.7676 0.7771 IR Inten -- 438.7131 93.2507 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.00 0.00 0.00 0.06 0.00 0.00 0.08 2 6 0.03 -0.05 0.00 0.00 0.00 0.06 0.00 0.00 -0.08 3 6 -0.08 0.04 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 4 6 0.01 0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.01 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 -0.08 -0.04 0.00 0.00 0.00 -0.03 0.00 0.00 -0.02 7 6 0.03 -0.03 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 8 6 0.03 0.03 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 9 1 0.03 0.04 0.00 0.00 0.00 0.16 0.00 0.00 -0.08 10 1 -0.10 -0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 11 1 -0.10 0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 12 1 0.03 -0.04 0.00 0.00 0.00 0.16 0.00 0.00 0.08 13 1 -0.11 0.07 0.05 -0.48 0.00 0.05 -0.49 -0.02 0.04 14 1 -0.11 -0.07 0.05 -0.48 0.00 0.05 0.49 -0.02 -0.04 15 1 -0.12 -0.07 -0.05 0.48 0.00 0.05 -0.49 0.02 -0.04 16 1 -0.12 0.07 -0.05 0.48 0.00 0.05 0.49 0.02 0.04 17 16 0.35 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 18 8 -0.32 0.00 0.50 0.02 0.00 -0.03 0.00 0.00 0.00 19 8 -0.32 0.00 -0.50 -0.02 0.00 -0.03 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1076.3577 1136.9505 1146.4556 Red. masses -- 3.4457 1.4857 1.5244 Frc consts -- 2.3520 1.1315 1.1805 IR Inten -- 76.5744 16.4565 7.7246 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.18 0.00 -0.02 -0.01 0.00 -0.02 0.09 0.00 2 6 0.06 -0.18 0.00 -0.02 0.01 0.00 0.02 0.09 0.00 3 6 -0.18 0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 0.00 4 6 0.06 0.18 0.00 -0.10 0.05 0.00 0.01 0.03 0.00 5 6 0.06 -0.18 0.00 -0.10 -0.05 0.00 -0.01 0.03 0.00 6 6 -0.18 -0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 0.00 7 6 0.07 -0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 0.00 8 6 0.07 0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 0.00 9 1 0.49 0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 0.00 10 1 -0.23 -0.31 0.00 0.11 0.40 0.00 0.27 0.48 0.00 11 1 -0.23 0.31 0.00 0.11 -0.40 0.00 -0.27 0.48 0.00 12 1 0.49 -0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 0.00 13 1 0.00 -0.03 -0.01 0.03 0.01 0.01 0.08 -0.08 -0.05 14 1 0.00 0.03 -0.01 0.03 -0.01 0.01 -0.08 -0.08 0.05 15 1 0.00 0.03 0.01 0.03 -0.01 -0.01 -0.08 -0.08 -0.05 16 1 0.00 -0.03 0.01 0.03 0.01 -0.01 0.08 -0.08 0.05 17 16 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 18 8 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1185.6426 1204.2605 1209.1271 Red. masses -- 6.3915 1.1308 1.1626 Frc consts -- 5.2937 0.9662 1.0015 IR Inten -- 627.5756 130.0378 30.3118 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 2 6 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 5 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 7 6 0.00 0.00 -0.07 -0.04 -0.06 0.00 -0.05 -0.06 0.00 8 6 0.00 0.00 -0.07 0.04 -0.06 0.00 -0.05 0.06 0.00 9 1 0.00 0.00 0.01 -0.24 0.01 0.00 0.11 -0.01 0.00 10 1 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.07 -0.16 0.00 11 1 0.00 0.00 0.00 0.02 -0.02 0.00 -0.07 0.16 0.00 12 1 0.00 0.00 0.01 0.24 0.01 0.00 0.11 0.01 0.00 13 1 0.33 0.26 0.10 0.18 0.34 0.26 0.19 0.34 0.27 14 1 0.33 -0.26 0.10 -0.18 0.34 -0.26 0.19 -0.34 0.27 15 1 -0.33 0.26 0.09 -0.18 0.34 0.26 0.19 -0.35 -0.27 16 1 -0.33 -0.26 0.09 0.18 0.34 -0.26 0.19 0.35 -0.27 17 16 0.00 0.00 0.30 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1219.2413 1232.4752 1246.4519 Red. masses -- 1.1969 1.2290 1.3700 Frc consts -- 1.0483 1.0999 1.2541 IR Inten -- 56.2461 119.5255 291.2350 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.00 0.02 0.03 0.00 -0.03 0.03 0.00 2 6 0.07 0.03 0.00 0.02 -0.03 0.00 -0.03 -0.03 0.00 3 6 0.03 0.00 0.00 -0.05 0.02 0.00 -0.05 -0.04 0.00 4 6 -0.02 0.01 0.00 0.02 0.05 0.00 0.06 0.02 0.00 5 6 0.02 0.01 0.00 0.02 -0.05 0.00 0.06 -0.02 0.00 6 6 -0.03 0.00 0.00 -0.05 -0.02 0.00 -0.05 0.04 0.00 7 6 -0.04 0.00 0.00 0.04 -0.03 0.00 -0.08 0.00 0.00 8 6 0.04 0.00 0.00 0.04 0.03 0.00 -0.08 0.00 0.00 9 1 -0.05 0.00 0.00 -0.31 0.02 0.00 -0.05 -0.04 0.00 10 1 -0.15 -0.22 0.00 0.25 0.44 0.00 0.21 0.27 0.00 11 1 0.15 -0.22 0.00 0.25 -0.44 0.00 0.21 -0.27 0.00 12 1 0.05 0.00 0.00 -0.31 -0.02 0.00 -0.05 0.04 0.00 13 1 0.39 -0.15 -0.18 -0.14 0.16 0.16 0.39 -0.09 -0.15 14 1 -0.39 -0.15 0.18 -0.14 -0.16 0.16 0.39 0.09 -0.15 15 1 -0.39 -0.15 -0.18 -0.14 -0.16 -0.17 0.39 0.09 0.15 16 1 0.39 -0.15 0.18 -0.14 0.16 -0.17 0.39 -0.09 0.15 17 16 0.00 -0.01 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1256.1115 1288.6180 1374.3679 Red. masses -- 1.9382 1.5778 3.9698 Frc consts -- 1.8018 1.5436 4.4180 IR Inten -- 51.9945 0.2420 58.0551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.14 0.00 -0.07 0.00 0.00 0.22 0.01 0.00 2 6 0.06 0.14 0.00 0.07 0.00 0.00 0.22 -0.01 0.00 3 6 0.02 -0.05 0.00 0.07 -0.01 0.00 0.09 0.10 0.00 4 6 -0.01 -0.01 0.00 0.01 0.05 0.00 -0.11 0.17 0.00 5 6 0.01 -0.01 0.00 -0.01 0.05 0.00 -0.11 -0.17 0.00 6 6 -0.02 -0.05 0.00 -0.07 -0.01 0.00 0.09 -0.10 0.00 7 6 0.09 -0.08 0.00 0.11 -0.02 0.00 -0.16 0.05 0.00 8 6 -0.09 -0.08 0.00 -0.11 -0.02 0.00 -0.16 -0.05 0.00 9 1 0.62 -0.04 0.00 -0.42 -0.01 0.00 -0.48 0.09 0.00 10 1 -0.06 -0.11 0.00 -0.24 -0.38 0.00 -0.25 -0.10 0.00 11 1 0.06 -0.11 0.00 0.24 -0.38 0.00 -0.25 0.10 0.00 12 1 -0.62 -0.04 0.00 0.42 -0.01 0.00 -0.48 -0.09 0.00 13 1 0.03 0.11 0.13 -0.22 -0.04 0.02 0.15 0.04 -0.04 14 1 -0.03 0.11 -0.13 0.22 -0.04 -0.02 0.15 -0.04 -0.04 15 1 -0.03 0.11 0.13 0.22 -0.04 0.02 0.15 -0.04 0.04 16 1 0.03 0.11 -0.13 -0.22 -0.04 -0.02 0.15 0.04 0.04 17 16 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 19 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 40 41 42 A A A Frequencies -- 1498.3819 1519.2289 1642.1124 Red. masses -- 5.1517 5.5945 10.3478 Frc consts -- 6.8147 7.6078 16.4402 IR Inten -- 6.2130 78.3536 0.7419 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.07 0.00 -0.22 0.29 0.00 -0.21 -0.34 0.00 2 6 -0.21 0.07 0.00 -0.22 -0.29 0.00 -0.21 0.34 0.00 3 6 -0.07 -0.19 0.00 0.23 -0.01 0.00 0.07 -0.21 0.00 4 6 0.25 0.17 0.00 -0.06 0.07 0.00 0.11 0.45 0.00 5 6 -0.25 0.17 0.00 -0.06 -0.07 0.00 0.11 -0.45 0.00 6 6 0.07 -0.19 0.00 0.23 0.01 0.00 0.07 0.21 0.00 7 6 -0.08 0.01 0.00 0.08 -0.07 0.00 0.05 0.00 0.00 8 6 0.08 0.01 0.00 0.08 0.07 0.00 0.05 0.00 0.00 9 1 0.01 -0.16 0.00 -0.46 -0.03 0.00 -0.08 -0.12 0.00 10 1 -0.17 -0.50 0.00 -0.16 -0.14 0.00 -0.15 -0.11 0.00 11 1 0.17 -0.50 0.00 -0.16 0.14 0.00 -0.15 0.11 0.00 12 1 -0.01 -0.16 0.00 -0.46 0.03 0.00 -0.08 0.12 0.00 13 1 0.05 0.03 0.01 0.13 -0.02 -0.02 -0.09 -0.02 0.02 14 1 -0.05 0.03 -0.01 0.13 0.02 -0.02 -0.09 0.02 0.02 15 1 -0.05 0.03 0.01 0.13 0.02 0.02 -0.09 0.02 -0.02 16 1 0.05 0.03 -0.01 0.13 -0.02 0.02 -0.09 -0.02 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1660.0460 2657.9444 2659.2482 Red. masses -- 11.3505 1.0841 1.0854 Frc consts -- 18.4291 4.5124 4.5222 IR Inten -- 2.6572 0.0007 326.2729 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.21 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.21 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.05 0.01 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 8 6 0.05 0.01 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 9 1 -0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 0.02 0.03 -0.07 0.32 -0.38 0.07 -0.32 0.38 14 1 -0.03 0.02 -0.03 0.07 0.32 0.38 0.07 0.32 0.38 15 1 -0.03 0.02 0.03 -0.07 -0.32 0.38 -0.07 -0.32 0.38 16 1 0.03 0.02 -0.03 0.07 -0.32 -0.38 -0.07 0.32 0.38 17 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2740.0650 2745.4238 2747.2001 Red. masses -- 1.0498 1.0531 1.0691 Frc consts -- 4.6440 4.6768 4.7538 IR Inten -- 266.5562 24.2298 4.2781 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.00 6 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 7 6 0.01 -0.04 0.00 -0.01 0.04 0.00 0.00 -0.01 0.00 8 6 -0.01 -0.04 0.00 -0.01 -0.04 0.00 0.00 -0.01 0.00 9 1 0.00 -0.13 0.00 0.00 -0.18 0.00 0.00 0.28 0.00 10 1 -0.06 0.03 0.00 0.02 -0.01 0.00 0.55 -0.32 0.00 11 1 0.06 0.03 0.00 0.02 0.01 0.00 -0.55 -0.32 0.00 12 1 0.00 -0.13 0.00 0.00 0.18 0.00 0.00 0.28 0.00 13 1 -0.06 0.29 -0.39 0.06 -0.29 0.38 -0.01 0.05 -0.06 14 1 0.06 0.29 0.39 0.06 0.29 0.38 0.01 0.05 0.06 15 1 0.06 0.29 -0.39 0.06 0.29 -0.38 0.01 0.05 -0.06 16 1 -0.06 0.29 0.39 0.06 -0.29 -0.38 -0.01 0.05 0.06 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2753.8365 2758.3137 2767.5611 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7811 4.8064 4.8661 IR Inten -- 88.7375 331.0039 81.5322 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 4 6 -0.04 0.01 0.00 0.02 -0.01 0.00 0.03 -0.02 0.00 5 6 -0.04 -0.01 0.00 -0.02 -0.01 0.00 0.03 0.02 0.00 6 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.00 0.46 0.00 0.00 0.64 0.00 0.00 0.50 0.00 10 1 0.45 -0.26 0.00 -0.25 0.15 0.00 -0.41 0.24 0.00 11 1 0.45 0.26 0.00 0.25 0.15 0.00 -0.41 -0.24 0.00 12 1 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 -0.50 0.00 13 1 0.01 -0.05 0.06 -0.01 0.04 -0.05 0.01 -0.06 0.08 14 1 0.01 0.05 0.06 0.01 0.04 0.05 0.01 0.06 0.08 15 1 0.01 0.05 -0.06 0.01 0.04 -0.05 0.01 0.06 -0.08 16 1 0.01 -0.05 -0.06 -0.01 0.04 0.05 0.01 -0.06 -0.08 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.069712670.399603007.96364 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03243 0.02879 Rotational constants (GHZ): 2.52740 0.67583 0.59999 Zero-point vibrational energy 357596.6 (Joules/Mol) 85.46763 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.44 183.95 331.51 379.02 429.79 (Kelvin) 430.60 467.50 581.23 647.49 654.56 713.43 769.99 844.47 917.87 1146.05 1147.81 1186.40 1222.88 1258.40 1273.38 1295.16 1313.93 1376.15 1415.22 1479.52 1490.66 1514.18 1548.64 1635.82 1649.49 1705.87 1732.66 1739.66 1754.21 1773.25 1793.36 1807.26 1854.03 1977.41 2155.83 2185.83 2362.63 2388.43 3824.18 3826.06 3942.34 3950.05 3952.60 3962.15 3968.59 3981.90 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145233 Thermal correction to Enthalpy= 0.146178 Thermal correction to Gibbs Free Energy= 0.101646 Sum of electronic and zero-point Energies= 0.034556 Sum of electronic and thermal Energies= 0.043588 Sum of electronic and thermal Enthalpies= 0.044532 Sum of electronic and thermal Free Energies= 0.000001 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.997 93.725 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.035 22.330 Vibration 1 0.596 1.977 4.750 Vibration 2 0.611 1.925 2.978 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.462 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176270D-46 -46.753821 -107.654652 Total V=0 0.783998D+16 15.894315 36.598012 Vib (Bot) 0.240173D-60 -60.619477 -139.581503 Vib (Bot) 1 0.399471D+01 0.601485 1.384970 Vib (Bot) 2 0.159540D+01 0.202870 0.467126 Vib (Bot) 3 0.854668D+00 -0.068202 -0.157042 Vib (Bot) 4 0.736050D+00 -0.133093 -0.306458 Vib (Bot) 5 0.637099D+00 -0.195793 -0.450831 Vib (Bot) 6 0.635698D+00 -0.196749 -0.453031 Vib (Bot) 7 0.576814D+00 -0.238964 -0.550236 Vib (Bot) 8 0.439918D+00 -0.356629 -0.821168 Vib (Bot) 9 0.381047D+00 -0.419022 -0.964833 Vib (Bot) 10 0.375431D+00 -0.425470 -0.979681 Vib (Bot) 11 0.332665D+00 -0.477993 -1.100619 Vib (Bot) 12 0.297395D+00 -0.526667 -1.212695 Vib (Bot) 13 0.257817D+00 -0.588689 -1.355507 Vib (V=0) 0.106822D+03 2.028659 4.671161 Vib (V=0) 1 0.452588D+01 0.655703 1.509811 Vib (V=0) 2 0.217192D+01 0.336843 0.775611 Vib (V=0) 3 0.149018D+01 0.173239 0.398897 Vib (V=0) 4 0.138981D+01 0.142957 0.329170 Vib (V=0) 5 0.130987D+01 0.117229 0.269930 Vib (V=0) 6 0.130877D+01 0.116864 0.269089 Vib (V=0) 7 0.126336D+01 0.101526 0.233773 Vib (V=0) 8 0.116598D+01 0.066691 0.153561 Vib (V=0) 9 0.112865D+01 0.052558 0.121019 Vib (V=0) 10 0.112526D+01 0.051252 0.118013 Vib (V=0) 11 0.110055D+01 0.041612 0.095814 Vib (V=0) 12 0.108176D+01 0.034131 0.078589 Vib (V=0) 13 0.106256D+01 0.026352 0.060677 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857316D+06 5.933141 13.661562 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004245 -0.000003065 -0.000002037 2 6 -0.000004312 0.000003069 -0.000002002 3 6 -0.000006893 0.000013220 -0.000005006 4 6 0.000012501 0.000034954 0.000001862 5 6 0.000012516 -0.000034949 0.000001845 6 6 -0.000006953 -0.000013269 -0.000004987 7 6 -0.000039047 0.000072662 0.000027609 8 6 -0.000039055 -0.000072475 0.000027449 9 1 -0.000003240 0.000003469 0.000001452 10 1 0.000001682 -0.000004023 0.000000414 11 1 0.000001673 0.000004026 0.000000428 12 1 -0.000003226 -0.000003445 0.000001466 13 1 0.000001868 -0.000018619 -0.000006073 14 1 0.000001883 0.000018551 -0.000006034 15 1 0.000015159 0.000011065 -0.000017781 16 1 0.000015154 -0.000011128 -0.000017901 17 16 0.000014466 -0.000000059 0.000128291 18 8 0.000040845 0.000000035 -0.000120039 19 8 -0.000010779 -0.000000017 -0.000008954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128291 RMS 0.000030655 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000125208 RMS 0.000014894 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00103 0.00530 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02738 0.02785 Eigenvalues --- 0.03020 0.03131 0.03166 0.03192 0.05143 Eigenvalues --- 0.05981 0.06199 0.06597 0.07696 0.07738 Eigenvalues --- 0.08943 0.09143 0.10738 0.10891 0.10960 Eigenvalues --- 0.10968 0.14917 0.15377 0.15467 0.16229 Eigenvalues --- 0.16735 0.21588 0.22421 0.24284 0.25034 Eigenvalues --- 0.25135 0.26294 0.26405 0.27467 0.28071 Eigenvalues --- 0.28308 0.28530 0.36960 0.39097 0.46336 Eigenvalues --- 0.46735 0.51635 0.52330 0.53756 0.54471 Eigenvalues --- 0.68763 Angle between quadratic step and forces= 66.40 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018892 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68189 -0.00001 0.00000 -0.00002 -0.00002 2.68187 R2 2.63278 0.00001 0.00000 0.00002 0.00002 2.63280 R3 2.81674 -0.00001 0.00000 0.00000 0.00000 2.81674 R4 2.63278 0.00001 0.00000 0.00002 0.00002 2.63280 R5 2.81674 -0.00001 0.00000 0.00000 0.00000 2.81674 R6 2.65003 0.00002 0.00000 0.00001 0.00001 2.65004 R7 2.05682 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63757 0.00004 0.00000 0.00009 0.00009 2.63767 R9 2.05872 0.00000 0.00000 -0.00001 -0.00001 2.05870 R10 2.65003 0.00002 0.00000 0.00001 0.00001 2.65004 R11 2.05872 0.00000 0.00000 -0.00001 -0.00001 2.05870 R12 2.05682 0.00000 0.00000 0.00000 0.00000 2.05683 R13 2.09736 0.00002 0.00000 0.00011 0.00011 2.09747 R14 2.09751 -0.00001 0.00000 -0.00004 -0.00004 2.09747 R15 3.36298 -0.00003 0.00000 -0.00020 -0.00020 3.36278 R16 2.09736 0.00002 0.00000 0.00011 0.00011 2.09747 R17 2.09751 -0.00001 0.00000 -0.00004 -0.00004 2.09747 R18 3.36298 -0.00003 0.00000 -0.00020 -0.00020 3.36278 R19 2.73364 -0.00013 0.00000 -0.00026 -0.00026 2.73338 R20 2.73330 0.00001 0.00000 0.00008 0.00008 2.73338 A1 2.09666 0.00001 0.00000 0.00003 0.00003 2.09669 A2 2.01459 -0.00001 0.00000 -0.00007 -0.00007 2.01453 A3 2.17193 0.00000 0.00000 0.00004 0.00004 2.17197 A4 2.09666 0.00001 0.00000 0.00003 0.00003 2.09669 A5 2.01459 -0.00001 0.00000 -0.00007 -0.00007 2.01453 A6 2.17193 0.00000 0.00000 0.00004 0.00004 2.17197 A7 2.08396 -0.00001 0.00000 -0.00004 -0.00004 2.08393 A8 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10158 A9 2.09763 0.00001 0.00000 0.00005 0.00005 2.09768 A10 2.10256 0.00000 0.00000 0.00001 0.00001 2.10257 A11 2.08628 0.00001 0.00000 0.00005 0.00005 2.08634 A12 2.09434 0.00000 0.00000 -0.00006 -0.00006 2.09428 A13 2.10256 0.00000 0.00000 0.00001 0.00001 2.10257 A14 2.09434 0.00000 0.00000 -0.00006 -0.00006 2.09428 A15 2.08628 0.00001 0.00000 0.00005 0.00005 2.08634 A16 2.08396 -0.00001 0.00000 -0.00004 -0.00004 2.08393 A17 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10158 A18 2.09763 0.00001 0.00000 0.00005 0.00005 2.09768 A19 1.94739 -0.00001 0.00000 -0.00007 -0.00007 1.94732 A20 1.94739 -0.00001 0.00000 -0.00007 -0.00007 1.94732 A21 1.83699 0.00001 0.00000 0.00008 0.00008 1.83707 A22 1.81704 -0.00001 0.00000 -0.00030 -0.00030 1.81673 A23 1.95938 0.00000 0.00000 0.00001 0.00001 1.95940 A24 1.95905 0.00001 0.00000 0.00035 0.00035 1.95940 A25 1.94739 -0.00001 0.00000 -0.00007 -0.00007 1.94732 A26 1.94739 -0.00001 0.00000 -0.00007 -0.00007 1.94732 A27 1.83699 0.00001 0.00000 0.00008 0.00008 1.83707 A28 1.81704 -0.00001 0.00000 -0.00030 -0.00030 1.81673 A29 1.95938 0.00000 0.00000 0.00001 0.00001 1.95940 A30 1.95905 0.00001 0.00000 0.00035 0.00035 1.95940 A31 1.72161 0.00000 0.00000 -0.00003 -0.00003 1.72158 A32 1.90849 0.00001 0.00000 0.00018 0.00018 1.90867 A33 1.90875 0.00000 0.00000 -0.00008 -0.00008 1.90867 A34 1.90849 0.00001 0.00000 0.00018 0.00018 1.90867 A35 1.90875 0.00000 0.00000 -0.00008 -0.00008 1.90867 A36 2.07477 -0.00001 0.00000 -0.00014 -0.00014 2.07463 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 D3 -3.14154 0.00000 0.00000 -0.00005 -0.00005 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 3.14147 0.00000 0.00000 0.00012 0.00012 -3.14159 D8 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D9 2.12936 0.00001 0.00000 0.00023 0.00023 2.12959 D10 -2.12935 -0.00002 0.00000 -0.00024 -0.00024 -2.12959 D11 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D12 -1.01218 0.00001 0.00000 0.00017 0.00017 -1.01201 D13 1.01230 -0.00001 0.00000 -0.00029 -0.00029 1.01201 D14 3.14145 0.00000 0.00000 0.00015 0.00015 -3.14159 D15 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -3.14147 0.00000 0.00000 -0.00013 -0.00013 3.14159 D18 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D19 -2.12935 -0.00001 0.00000 -0.00023 -0.00023 -2.12959 D20 2.12935 0.00002 0.00000 0.00023 0.00023 2.12959 D21 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D22 1.01218 -0.00001 0.00000 -0.00018 -0.00018 1.01201 D23 -1.01230 0.00001 0.00000 0.00029 0.00029 -1.01201 D24 -3.14145 0.00000 0.00000 -0.00015 -0.00015 3.14159 D25 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D26 3.14153 0.00000 0.00000 0.00007 0.00007 3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -3.14153 0.00000 0.00000 -0.00007 -0.00007 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D38 -1.99137 -0.00001 0.00000 -0.00052 -0.00052 -1.99189 D39 1.99231 0.00000 0.00000 -0.00041 -0.00041 1.99189 D40 -2.12149 0.00000 0.00000 -0.00025 -0.00025 -2.12175 D41 2.17004 -0.00001 0.00000 -0.00049 -0.00049 2.16954 D42 -0.12947 0.00000 0.00000 -0.00039 -0.00039 -0.12985 D43 2.12186 0.00000 0.00000 -0.00011 -0.00011 2.12175 D44 0.13020 -0.00001 0.00000 -0.00035 -0.00035 0.12985 D45 -2.16930 0.00000 0.00000 -0.00024 -0.00024 -2.16954 D46 -0.00028 0.00000 0.00000 0.00028 0.00028 0.00000 D47 1.99137 0.00001 0.00000 0.00052 0.00052 1.99189 D48 -1.99231 0.00000 0.00000 0.00041 0.00041 -1.99189 D49 2.12149 0.00000 0.00000 0.00026 0.00026 2.12175 D50 -2.17004 0.00001 0.00000 0.00050 0.00050 -2.16954 D51 0.12947 0.00000 0.00000 0.00039 0.00039 0.12985 D52 -2.12186 0.00000 0.00000 0.00012 0.00012 -2.12175 D53 -0.13021 0.00001 0.00000 0.00036 0.00036 -0.12985 D54 2.16930 0.00000 0.00000 0.00025 0.00025 2.16954 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000970 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-6.083981D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3957 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.1099 -DE/DX = 0.0 ! ! R14 R(7,16) 1.11 -DE/DX = 0.0 ! ! R15 R(7,17) 1.7796 -DE/DX = 0.0 ! ! R16 R(8,14) 1.1099 -DE/DX = 0.0 ! ! R17 R(8,15) 1.11 -DE/DX = 0.0 ! ! R18 R(8,17) 1.7796 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4466 -DE/DX = -0.0001 ! ! R20 R(17,19) 1.4464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1299 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4277 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4424 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1299 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4277 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4424 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4022 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4125 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1853 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.468 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5353 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9967 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.468 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9967 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5353 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4022 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4125 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1854 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.5773 -DE/DX = 0.0 ! ! A20 A(1,7,16) 111.5772 -DE/DX = 0.0 ! ! A21 A(1,7,17) 105.2518 -DE/DX = 0.0 ! ! A22 A(13,7,16) 104.1085 -DE/DX = 0.0 ! ! A23 A(13,7,17) 112.2644 -DE/DX = 0.0 ! ! A24 A(16,7,17) 112.245 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.5773 -DE/DX = 0.0 ! ! A26 A(2,8,15) 111.5773 -DE/DX = 0.0 ! ! A27 A(2,8,17) 105.2518 -DE/DX = 0.0 ! ! A28 A(14,8,15) 104.1085 -DE/DX = 0.0 ! ! A29 A(14,8,17) 112.2643 -DE/DX = 0.0 ! ! A30 A(15,8,17) 112.2451 -DE/DX = 0.0 ! ! A31 A(7,17,8) 98.641 -DE/DX = 0.0 ! ! A32 A(7,17,18) 109.3486 -DE/DX = 0.0 ! ! A33 A(7,17,19) 109.3636 -DE/DX = 0.0 ! ! A34 A(8,17,18) 109.3487 -DE/DX = 0.0 ! ! A35 A(8,17,19) 109.3635 -DE/DX = 0.0 ! ! A36 A(18,17,19) 118.8753 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9969 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.997 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0038 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9999 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -180.0071 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0032 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 122.0032 -DE/DX = 0.0 ! ! D10 D(2,1,7,16) -122.0027 -DE/DX = 0.0 ! ! D11 D(2,1,7,17) -0.0116 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9936 -DE/DX = 0.0 ! ! D13 D(6,1,7,16) 58.0005 -DE/DX = 0.0 ! ! D14 D(6,1,7,17) -180.0084 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0039 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.9999 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 180.0072 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.0033 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.003 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 122.003 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) 0.0117 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9937 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -58.0002 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) 180.0085 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0038 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 179.9962 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.9999 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.0001 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -180.0 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -180.0 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0038 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.9999 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 180.0038 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.0001 -DE/DX = 0.0 ! ! D37 D(1,7,17,8) 0.0161 -DE/DX = 0.0 ! ! D38 D(1,7,17,18) -114.0973 -DE/DX = 0.0 ! ! D39 D(1,7,17,19) 114.1508 -DE/DX = 0.0 ! ! D40 D(13,7,17,8) -121.5526 -DE/DX = 0.0 ! ! D41 D(13,7,17,18) 124.334 -DE/DX = 0.0 ! ! D42 D(13,7,17,19) -7.4179 -DE/DX = 0.0 ! ! D43 D(16,7,17,8) 121.5736 -DE/DX = 0.0 ! ! D44 D(16,7,17,18) 7.4602 -DE/DX = 0.0 ! ! D45 D(16,7,17,19) -124.2918 -DE/DX = 0.0 ! ! D46 D(2,8,17,7) -0.0161 -DE/DX = 0.0 ! ! D47 D(2,8,17,18) 114.0972 -DE/DX = 0.0 ! ! D48 D(2,8,17,19) -114.1508 -DE/DX = 0.0 ! ! D49 D(14,8,17,7) 121.5525 -DE/DX = 0.0 ! ! D50 D(14,8,17,18) -124.3341 -DE/DX = 0.0 ! ! D51 D(14,8,17,19) 7.4178 -DE/DX = 0.0 ! ! D52 D(15,8,17,7) -121.5737 -DE/DX = 0.0 ! ! D53 D(15,8,17,18) -7.4604 -DE/DX = 0.0 ! ! 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Rockne Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 19:19:59 2018.