Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8512. 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 20-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\ch eletropic product minimum pm6 opt.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.74319 0.70965 -0.10536 C 0.74316 -0.70964 -0.10567 C 1.946 -1.40905 -0.17571 C 3.15284 -0.6979 -0.24327 C 3.15287 0.69786 -0.24296 C 1.94607 1.40904 -0.17508 H 1.95137 -2.49746 -0.17598 H 4.09495 -1.24251 -0.29534 H 4.095 1.24245 -0.29479 H 1.95148 2.49745 -0.17487 S -1.74743 0. 0.16295 O -2.28056 -0.00028 1.50743 O -2.6676 0.00027 -0.95332 C -0.60048 -1.34889 -0.01639 H -0.65729 -2.06494 0.82965 H -0.81714 -1.96953 -0.91077 C -0.60042 1.34892 -0.01579 H -0.6572 2.0646 0.83057 H -0.81705 1.96997 -0.90989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4193 estimate D2E/DX2 ! ! R2 R(1,6) 1.3932 estimate D2E/DX2 ! ! R3 R(1,17) 1.4906 estimate D2E/DX2 ! ! R4 R(2,3) 1.3932 estimate D2E/DX2 ! ! R5 R(2,14) 1.4906 estimate D2E/DX2 ! ! R6 R(3,4) 1.4024 estimate D2E/DX2 ! ! R7 R(3,7) 1.0884 estimate D2E/DX2 ! ! R8 R(4,5) 1.3958 estimate D2E/DX2 ! ! R9 R(4,8) 1.0894 estimate D2E/DX2 ! ! R10 R(5,6) 1.4024 estimate D2E/DX2 ! ! R11 R(5,9) 1.0894 estimate D2E/DX2 ! ! R12 R(6,10) 1.0884 estimate D2E/DX2 ! ! R13 R(11,12) 1.4463 estimate D2E/DX2 ! ! R14 R(11,13) 1.4466 estimate D2E/DX2 ! ! R15 R(11,14) 1.7797 estimate D2E/DX2 ! ! R16 R(11,17) 1.7797 estimate D2E/DX2 ! ! R17 R(14,15) 1.1098 estimate D2E/DX2 ! ! R18 R(14,16) 1.11 estimate D2E/DX2 ! ! R19 R(17,18) 1.1098 estimate D2E/DX2 ! ! R20 R(17,19) 1.11 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1338 estimate D2E/DX2 ! ! A2 A(2,1,17) 115.3948 estimate D2E/DX2 ! ! A3 A(6,1,17) 124.4695 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1338 estimate D2E/DX2 ! ! A5 A(1,2,14) 115.3947 estimate D2E/DX2 ! ! A6 A(3,2,14) 124.4695 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3952 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.4171 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.1876 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.4709 estimate D2E/DX2 ! ! A11 A(3,4,8) 119.5365 estimate D2E/DX2 ! ! A12 A(5,4,8) 119.9926 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4709 estimate D2E/DX2 ! ! A14 A(4,5,9) 119.9926 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.5365 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.3952 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.4171 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.1876 estimate D2E/DX2 ! ! A19 A(12,11,13) 118.8707 estimate D2E/DX2 ! ! A20 A(12,11,14) 109.3346 estimate D2E/DX2 ! ! A21 A(12,11,17) 109.3346 estimate D2E/DX2 ! ! A22 A(13,11,14) 109.4097 estimate D2E/DX2 ! ! A23 A(13,11,17) 109.4097 estimate D2E/DX2 ! ! A24 A(14,11,17) 98.5692 estimate D2E/DX2 ! ! A25 A(2,14,11) 105.1841 estimate D2E/DX2 ! ! A26 A(2,14,15) 111.6223 estimate D2E/DX2 ! ! A27 A(2,14,16) 111.5595 estimate D2E/DX2 ! ! A28 A(11,14,15) 112.2848 estimate D2E/DX2 ! ! A29 A(11,14,16) 112.2846 estimate D2E/DX2 ! ! A30 A(15,14,16) 104.0929 estimate D2E/DX2 ! ! A31 A(1,17,11) 105.184 estimate D2E/DX2 ! ! A32 A(1,17,18) 111.6224 estimate D2E/DX2 ! ! A33 A(1,17,19) 111.5595 estimate D2E/DX2 ! ! A34 A(11,17,18) 112.2848 estimate D2E/DX2 ! ! A35 A(11,17,19) 112.2846 estimate D2E/DX2 ! ! A36 A(18,17,19) 104.0929 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,14) 179.5174 estimate D2E/DX2 ! ! D3 D(17,1,2,3) -179.5174 estimate D2E/DX2 ! ! D4 D(17,1,2,14) 0.0001 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.1124 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.9825 estimate D2E/DX2 ! ! D7 D(17,1,6,5) 179.3588 estimate D2E/DX2 ! ! D8 D(17,1,6,10) -0.5114 estimate D2E/DX2 ! ! D9 D(2,1,17,11) 3.4204 estimate D2E/DX2 ! ! D10 D(2,1,17,18) 125.4425 estimate D2E/DX2 ! ! D11 D(2,1,17,19) -118.5657 estimate D2E/DX2 ! ! D12 D(6,1,17,11) -176.0733 estimate D2E/DX2 ! ! D13 D(6,1,17,18) -54.0513 estimate D2E/DX2 ! ! D14 D(6,1,17,19) 61.9406 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.1125 estimate D2E/DX2 ! ! D16 D(1,2,3,7) 179.9826 estimate D2E/DX2 ! ! D17 D(14,2,3,4) -179.3588 estimate D2E/DX2 ! ! D18 D(14,2,3,7) 0.5113 estimate D2E/DX2 ! ! D19 D(1,2,14,11) -3.4205 estimate D2E/DX2 ! ! D20 D(1,2,14,15) -125.4425 estimate D2E/DX2 ! ! D21 D(1,2,14,16) 118.5656 estimate D2E/DX2 ! ! D22 D(3,2,14,11) 176.0733 estimate D2E/DX2 ! ! D23 D(3,2,14,15) 54.0513 estimate D2E/DX2 ! ! D24 D(3,2,14,16) -61.9406 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -0.1128 estimate D2E/DX2 ! ! D26 D(2,3,4,8) 179.8327 estimate D2E/DX2 ! ! D27 D(7,3,4,5) -179.9833 estimate D2E/DX2 ! ! D28 D(7,3,4,8) -0.0378 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D30 D(3,4,5,9) 179.9453 estimate D2E/DX2 ! ! D31 D(8,4,5,6) -179.9452 estimate D2E/DX2 ! ! D32 D(8,4,5,9) 0.0001 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.1128 estimate D2E/DX2 ! ! D34 D(4,5,6,10) 179.9832 estimate D2E/DX2 ! ! D35 D(9,5,6,1) -179.8327 estimate D2E/DX2 ! ! D36 D(9,5,6,10) 0.0377 estimate D2E/DX2 ! ! D37 D(12,11,14,2) -109.3212 estimate D2E/DX2 ! ! D38 D(12,11,14,15) 12.2703 estimate D2E/DX2 ! ! D39 D(12,11,14,16) 129.1642 estimate D2E/DX2 ! ! D40 D(13,11,14,2) 118.9078 estimate D2E/DX2 ! ! D41 D(13,11,14,15) -119.5008 estimate D2E/DX2 ! ! D42 D(13,11,14,16) -2.6068 estimate D2E/DX2 ! ! D43 D(17,11,14,2) 4.7396 estimate D2E/DX2 ! ! D44 D(17,11,14,15) 126.3311 estimate D2E/DX2 ! ! D45 D(17,11,14,16) -116.775 estimate D2E/DX2 ! ! D46 D(12,11,17,1) 109.3212 estimate D2E/DX2 ! ! D47 D(12,11,17,18) -12.2703 estimate D2E/DX2 ! ! D48 D(12,11,17,19) -129.1642 estimate D2E/DX2 ! ! D49 D(13,11,17,1) -118.9078 estimate D2E/DX2 ! ! D50 D(13,11,17,18) 119.5007 estimate D2E/DX2 ! ! D51 D(13,11,17,19) 2.6069 estimate D2E/DX2 ! ! D52 D(14,11,17,1) -4.7396 estimate D2E/DX2 ! ! D53 D(14,11,17,18) -126.3311 estimate D2E/DX2 ! ! D54 D(14,11,17,19) 116.775 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 0.743193 0.709652 -0.105355 2 6 0 0.743161 -0.709639 -0.105670 3 6 0 1.946001 -1.409048 -0.175710 4 6 0 3.152836 -0.697898 -0.243265 5 6 0 3.152868 0.697864 -0.242955 6 6 0 1.946065 1.409038 -0.175084 7 1 0 1.951365 -2.497457 -0.175979 8 1 0 4.094945 -1.242506 -0.295344 9 1 0 4.095001 1.242452 -0.294793 10 1 0 1.951478 2.497447 -0.174869 11 16 0 -1.747433 0.000003 0.162947 12 8 0 -2.280558 -0.000284 1.507428 13 8 0 -2.667597 0.000272 -0.953319 14 6 0 -0.600479 -1.348889 -0.016389 15 1 0 -0.657293 -2.064943 0.829651 16 1 0 -0.817135 -1.969530 -0.910771 17 6 0 -0.600418 1.348923 -0.015789 18 1 0 -0.657200 2.064603 0.830569 19 1 0 -0.817046 1.969972 -0.909894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419291 0.000000 3 C 2.437332 1.393163 0.000000 4 C 2.794029 2.413629 1.402408 0.000000 5 C 2.413629 2.794029 2.429018 1.395762 0.000000 6 C 1.393163 2.437332 2.818086 2.429017 1.402408 7 H 3.427859 2.158933 1.088422 2.164826 3.414406 8 H 3.883460 3.399173 2.158705 1.089440 2.157612 9 H 3.399173 3.883460 3.415089 2.157612 1.089439 10 H 2.158934 3.427859 3.906499 3.414406 2.164826 11 S 2.603614 2.603614 3.967564 4.966358 4.966358 12 O 3.499735 3.499735 4.762496 5.750944 5.750945 13 O 3.585492 3.585492 4.886322 5.905003 5.905003 14 C 2.459870 1.490631 2.552168 3.816102 4.281138 15 H 3.245609 2.161700 2.866721 4.187725 4.827102 16 H 3.203332 2.161027 2.913653 4.221763 4.829275 17 C 1.490631 2.459870 3.757157 4.281137 3.816102 18 H 2.161700 3.245608 4.455952 4.827101 4.187726 19 H 2.161026 3.203332 4.426198 4.829274 4.221763 6 7 8 9 10 6 C 0.000000 7 H 3.906499 0.000000 8 H 3.415089 2.486782 0.000000 9 H 2.158705 4.312332 2.484958 0.000000 10 H 1.088422 4.994904 4.312333 2.486782 0.000000 11 S 3.967565 4.475856 5.990596 5.990596 4.475856 12 O 4.762497 5.194122 6.740930 6.740931 5.194123 13 O 4.886323 5.308269 6.907199 6.907199 5.308269 14 C 3.757157 2.802960 4.704906 5.370297 4.618647 15 H 4.455952 2.829038 4.952351 5.898096 5.350715 16 H 4.426198 2.912597 5.003583 5.901300 5.306661 17 C 2.552169 4.618647 5.370297 4.704906 2.802960 18 H 2.866721 5.350714 5.898096 4.952352 2.829039 19 H 2.913653 5.306661 5.901300 5.003583 2.912596 11 12 13 14 15 11 S 0.000000 12 O 1.446323 0.000000 13 O 1.446635 2.490999 0.000000 14 C 1.779656 2.638829 2.640275 0.000000 15 H 2.428354 2.712414 3.389014 1.109840 0.000000 16 H 2.428453 3.444884 2.702987 1.109979 1.750349 17 C 1.779656 2.638829 2.640275 2.697812 3.517454 18 H 2.428353 2.712414 3.389014 3.517454 4.129546 19 H 2.428453 3.444883 2.702988 3.443848 4.396826 16 17 18 19 16 H 0.000000 17 C 3.443848 0.000000 18 H 4.396825 1.109840 0.000000 19 H 3.939502 1.109979 1.750348 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 -0.697947 -0.709645 -0.040871 2 6 0 -0.697947 0.709646 -0.040870 3 6 0 -1.902422 1.409043 -0.009482 4 6 0 -3.110664 0.697881 0.024402 5 6 0 -3.110665 -0.697881 0.024402 6 6 0 -1.902423 -1.409043 -0.009482 7 1 0 -1.907794 2.497452 -0.009057 8 1 0 -4.053821 1.242479 0.051755 9 1 0 -4.053821 -1.242479 0.051754 10 1 0 -1.907795 -2.497452 -0.009057 11 16 0 1.806410 0.000000 0.017459 12 8 0 2.450572 0.000000 1.312413 13 8 0 2.629570 0.000000 -1.172146 14 6 0 0.648442 1.348906 -0.064612 15 1 0 0.776110 2.064773 0.773827 16 1 0 0.789212 1.969751 -0.973892 17 6 0 0.648441 -1.348906 -0.064611 18 1 0 0.776109 -2.064773 0.773828 19 1 0 0.789212 -1.969752 -0.973890 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5268054 0.6764032 0.6005459 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 340.9836880139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545353308 A.U. after 20 cycles NFock= 19 Conv=0.21D-08 -V/T= 0.9971 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17795 -1.11929 -1.04473 -1.03174 -0.99806 Alpha occ. eigenvalues -- -0.91455 -0.89281 -0.79305 -0.76049 -0.72276 Alpha occ. eigenvalues -- -0.64533 -0.59837 -0.59740 -0.59364 -0.55613 Alpha occ. eigenvalues -- -0.54819 -0.53897 -0.53392 -0.52423 -0.52183 Alpha occ. eigenvalues -- -0.48034 -0.47602 -0.45924 -0.43304 -0.42816 Alpha occ. eigenvalues -- -0.42112 -0.40655 -0.37281 -0.36099 Alpha virt. eigenvalues -- -0.00753 -0.00744 0.02406 0.07694 0.09672 Alpha virt. eigenvalues -- 0.10711 0.12238 0.13345 0.13886 0.14559 Alpha virt. eigenvalues -- 0.15940 0.16286 0.16478 0.16966 0.17223 Alpha virt. eigenvalues -- 0.17730 0.18795 0.19789 0.20411 0.20670 Alpha virt. eigenvalues -- 0.20949 0.21155 0.21497 0.32217 0.32726 Alpha virt. eigenvalues -- 0.32956 0.34530 0.36200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.957101 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.957101 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169532 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137210 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137210 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169532 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.842482 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848856 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848856 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.842482 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 3.555892 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.922955 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.925009 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.796858 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.773122 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772910 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.796858 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.773122 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.772910 Mulliken charges: 1 1 C 0.042899 2 C 0.042899 3 C -0.169532 4 C -0.137210 5 C -0.137210 6 C -0.169532 7 H 0.157518 8 H 0.151144 9 H 0.151144 10 H 0.157518 11 S 2.444108 12 O -0.922955 13 O -0.925009 14 C -0.796858 15 H 0.226878 16 H 0.227090 17 C -0.796858 18 H 0.226878 19 H 0.227090 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042899 2 C 0.042899 3 C -0.012014 4 C 0.013934 5 C 0.013934 6 C -0.012014 11 S 2.444108 12 O -0.922955 13 O -0.925009 14 C -0.342890 17 C -0.342890 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5605 Y= 0.0000 Z= -0.3724 Tot= 5.5729 N-N= 3.409836880139D+02 E-N=-6.098101835307D+02 KE=-3.445683674390D+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 0.000020880 0.000012162 0.000078875 2 6 0.000020456 -0.000011928 0.000078697 3 6 0.000005586 0.000018798 -0.000021591 4 6 -0.000016514 -0.000008514 -0.000128062 5 6 -0.000016936 0.000008247 -0.000128116 6 6 0.000005101 -0.000018771 -0.000021578 7 1 0.000000398 0.000001610 -0.000001873 8 1 -0.000012165 0.000003343 -0.000017461 9 1 -0.000011860 -0.000003171 -0.000017431 10 1 0.000000364 -0.000001734 -0.000001892 11 16 -0.000051852 0.000000007 0.000026065 12 8 -0.000230342 0.000000050 -0.000165067 13 8 0.000253967 0.000000023 -0.000101309 14 6 0.000007149 -0.000010014 0.000166915 15 1 0.000003212 0.000027353 0.000000780 16 1 0.000006114 0.000006249 0.000042711 17 6 0.000007131 0.000009741 0.000166875 18 1 0.000003256 -0.000027259 0.000000963 19 1 0.000006058 -0.000006194 0.000042502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253967 RMS 0.000068753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242205 RMS 0.000078886 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00703 0.01195 0.01426 0.01624 0.02083 Eigenvalues --- 0.02100 0.02104 0.02118 0.02135 0.02139 Eigenvalues --- 0.03178 0.04775 0.05814 0.05989 0.06476 Eigenvalues --- 0.08094 0.08567 0.08606 0.09184 0.09351 Eigenvalues --- 0.10596 0.13482 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23230 0.24039 Eigenvalues --- 0.24646 0.27370 0.27455 0.32130 0.32602 Eigenvalues --- 0.32602 0.32617 0.32617 0.33069 0.34877 Eigenvalues --- 0.34878 0.34996 0.34996 0.38719 0.41783 Eigenvalues --- 0.44102 0.45681 0.46113 0.46654 0.97458 Eigenvalues --- 0.97600 RFO step: Lambda=-4.21211631D-05 EMin= 7.03085681D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01028045 RMS(Int)= 0.00005646 Iteration 2 RMS(Cart)= 0.00007269 RMS(Int)= 0.00000642 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68207 0.00000 0.00000 -0.00002 -0.00001 2.68206 R2 2.63270 -0.00002 0.00000 -0.00003 -0.00003 2.63267 R3 2.81688 0.00000 0.00000 -0.00001 -0.00001 2.81688 R4 2.63270 -0.00002 0.00000 -0.00003 -0.00003 2.63267 R5 2.81688 0.00000 0.00000 -0.00001 -0.00001 2.81688 R6 2.65017 -0.00002 0.00000 -0.00006 -0.00006 2.65011 R7 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 R8 2.63761 0.00000 0.00000 -0.00002 -0.00002 2.63758 R9 2.05874 -0.00001 0.00000 -0.00003 -0.00003 2.05871 R10 2.65017 -0.00002 0.00000 -0.00006 -0.00006 2.65011 R11 2.05874 -0.00001 0.00000 -0.00003 -0.00003 2.05871 R12 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 R13 2.73316 -0.00007 0.00000 -0.00007 -0.00007 2.73308 R14 2.73374 -0.00008 0.00000 -0.00009 -0.00009 2.73366 R15 3.36306 -0.00002 0.00000 -0.00003 -0.00004 3.36302 R16 3.36306 -0.00002 0.00000 -0.00003 -0.00004 3.36302 R17 2.09729 -0.00002 0.00000 -0.00005 -0.00005 2.09724 R18 2.09756 -0.00004 0.00000 -0.00012 -0.00012 2.09744 R19 2.09729 -0.00002 0.00000 -0.00005 -0.00005 2.09724 R20 2.09756 -0.00004 0.00000 -0.00012 -0.00012 2.09744 A1 2.09673 0.00000 0.00000 -0.00002 -0.00002 2.09671 A2 2.01402 -0.00001 0.00000 0.00013 0.00011 2.01413 A3 2.17240 0.00001 0.00000 -0.00007 -0.00006 2.17234 A4 2.09673 0.00000 0.00000 -0.00002 -0.00002 2.09671 A5 2.01402 -0.00001 0.00000 0.00013 0.00011 2.01413 A6 2.17240 0.00001 0.00000 -0.00007 -0.00006 2.17234 A7 2.08384 0.00000 0.00000 0.00003 0.00003 2.08387 A8 2.10167 0.00000 0.00000 -0.00001 -0.00001 2.10166 A9 2.09767 0.00000 0.00000 -0.00001 -0.00002 2.09765 A10 2.10261 0.00000 0.00000 -0.00001 -0.00001 2.10260 A11 2.08630 0.00000 0.00000 -0.00001 -0.00001 2.08629 A12 2.09427 0.00000 0.00000 0.00002 0.00002 2.09429 A13 2.10261 0.00000 0.00000 -0.00001 -0.00001 2.10260 A14 2.09427 0.00000 0.00000 0.00002 0.00002 2.09429 A15 2.08631 0.00000 0.00000 -0.00001 -0.00001 2.08629 A16 2.08384 0.00000 0.00000 0.00003 0.00003 2.08387 A17 2.10167 0.00000 0.00000 -0.00001 -0.00001 2.10166 A18 2.09767 0.00000 0.00000 -0.00001 -0.00002 2.09765 A19 2.07469 -0.00001 0.00000 -0.00010 -0.00011 2.07458 A20 1.90825 0.00008 0.00000 0.00101 0.00102 1.90927 A21 1.90825 0.00008 0.00000 0.00101 0.00102 1.90927 A22 1.90956 -0.00006 0.00000 -0.00107 -0.00107 1.90849 A23 1.90956 -0.00006 0.00000 -0.00107 -0.00107 1.90849 A24 1.72036 -0.00002 0.00000 0.00030 0.00027 1.72062 A25 1.83581 0.00003 0.00000 0.00051 0.00048 1.83629 A26 1.94818 0.00010 0.00000 0.00188 0.00188 1.95006 A27 1.94708 -0.00012 0.00000 -0.00209 -0.00208 1.94500 A28 1.95974 0.00005 0.00000 0.00163 0.00163 1.96137 A29 1.95974 -0.00007 0.00000 -0.00187 -0.00186 1.95787 A30 1.81676 0.00001 0.00000 -0.00008 -0.00008 1.81668 A31 1.83581 0.00003 0.00000 0.00051 0.00048 1.83629 A32 1.94818 0.00010 0.00000 0.00187 0.00188 1.95006 A33 1.94708 -0.00012 0.00000 -0.00209 -0.00208 1.94500 A34 1.95974 0.00005 0.00000 0.00163 0.00163 1.96137 A35 1.95974 -0.00007 0.00000 -0.00187 -0.00186 1.95787 A36 1.81676 0.00001 0.00000 -0.00008 -0.00008 1.81668 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13317 0.00010 0.00000 0.00503 0.00503 3.13821 D3 -3.13317 -0.00010 0.00000 -0.00503 -0.00503 -3.13821 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00196 0.00007 0.00000 0.00295 0.00295 0.00099 D6 -3.14129 -0.00003 0.00000 -0.00148 -0.00148 3.14042 D7 3.13040 0.00018 0.00000 0.00847 0.00847 3.13887 D8 -0.00892 0.00008 0.00000 0.00404 0.00404 -0.00488 D9 0.05970 -0.00010 0.00000 -0.00980 -0.00980 0.04990 D10 2.18938 0.00004 0.00000 -0.00643 -0.00643 2.18295 D11 -2.06936 0.00003 0.00000 -0.00666 -0.00666 -2.07603 D12 -3.07306 -0.00021 0.00000 -0.01508 -0.01508 -3.08814 D13 -0.94337 -0.00007 0.00000 -0.01171 -0.01172 -0.95509 D14 1.08107 -0.00007 0.00000 -0.01195 -0.01195 1.06912 D15 0.00196 -0.00007 0.00000 -0.00295 -0.00295 -0.00099 D16 3.14129 0.00003 0.00000 0.00147 0.00147 -3.14042 D17 -3.13040 -0.00018 0.00000 -0.00847 -0.00847 -3.13887 D18 0.00892 -0.00008 0.00000 -0.00404 -0.00404 0.00488 D19 -0.05970 0.00010 0.00000 0.00980 0.00980 -0.04990 D20 -2.18939 -0.00004 0.00000 0.00643 0.00643 -2.18295 D21 2.06936 -0.00003 0.00000 0.00667 0.00666 2.07602 D22 3.07306 0.00021 0.00000 0.01508 0.01508 3.08814 D23 0.94337 0.00007 0.00000 0.01171 0.01171 0.95509 D24 -1.08107 0.00007 0.00000 0.01195 0.01195 -1.06912 D25 -0.00197 0.00007 0.00000 0.00296 0.00296 0.00099 D26 3.13867 0.00006 0.00000 0.00298 0.00298 -3.14153 D27 -3.14130 -0.00003 0.00000 -0.00145 -0.00145 3.14043 D28 -0.00066 -0.00003 0.00000 -0.00143 -0.00143 -0.00209 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14064 0.00000 0.00000 0.00002 0.00002 3.14066 D31 -3.14064 0.00000 0.00000 -0.00002 -0.00002 -3.14066 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00197 -0.00007 0.00000 -0.00296 -0.00296 -0.00099 D34 3.14130 0.00003 0.00000 0.00145 0.00145 -3.14043 D35 -3.13867 -0.00006 0.00000 -0.00298 -0.00298 3.14153 D36 0.00066 0.00003 0.00000 0.00143 0.00143 0.00209 D37 -1.90801 -0.00024 0.00000 -0.01517 -0.01516 -1.92318 D38 0.21416 -0.00007 0.00000 -0.01162 -0.01162 0.20254 D39 2.25434 -0.00007 0.00000 -0.01188 -0.01187 2.24247 D40 2.07533 -0.00024 0.00000 -0.01498 -0.01498 2.06035 D41 -2.08568 -0.00007 0.00000 -0.01143 -0.01144 -2.09712 D42 -0.04550 -0.00007 0.00000 -0.01169 -0.01169 -0.05719 D43 0.08272 -0.00014 0.00000 -0.01358 -0.01358 0.06914 D44 2.20489 0.00003 0.00000 -0.01003 -0.01003 2.19486 D45 -2.03811 0.00003 0.00000 -0.01029 -0.01029 -2.04840 D46 1.90801 0.00024 0.00000 0.01517 0.01516 1.92318 D47 -0.21416 0.00007 0.00000 0.01162 0.01162 -0.20254 D48 -2.25434 0.00007 0.00000 0.01188 0.01187 -2.24247 D49 -2.07533 0.00024 0.00000 0.01498 0.01498 -2.06035 D50 2.08568 0.00007 0.00000 0.01143 0.01144 2.09712 D51 0.04550 0.00007 0.00000 0.01169 0.01169 0.05719 D52 -0.08272 0.00014 0.00000 0.01358 0.01358 -0.06914 D53 -2.20489 -0.00003 0.00000 0.01003 0.01003 -2.19486 D54 2.03811 -0.00003 0.00000 0.01029 0.01029 2.04840 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.044027 0.001800 NO RMS Displacement 0.010280 0.001200 NO Predicted change in Energy=-2.116811D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743947 0.709647 -0.096546 2 6 0 0.743915 -0.709638 -0.096862 3 6 0 1.946386 -1.409016 -0.172979 4 6 0 3.152618 -0.697890 -0.250226 5 6 0 3.152650 0.697859 -0.249916 6 6 0 1.946449 1.409005 -0.172352 7 1 0 1.951670 -2.497422 -0.174657 8 1 0 4.094251 -1.242509 -0.309893 9 1 0 4.094307 1.242461 -0.309341 10 1 0 1.951782 2.497411 -0.173547 11 16 0 -1.748889 0.000005 0.155097 12 8 0 -2.303856 -0.000279 1.490670 13 8 0 -2.650821 0.000277 -0.975893 14 6 0 -0.599651 -1.349031 -0.007560 15 1 0 -0.660416 -2.060616 0.841932 16 1 0 -0.811380 -1.974550 -0.899643 17 6 0 -0.599591 1.349061 -0.006961 18 1 0 -0.660323 2.060271 0.842848 19 1 0 -0.811291 1.974987 -0.898764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419284 0.000000 3 C 2.437300 1.393148 0.000000 4 C 2.794007 2.413610 1.402378 0.000000 5 C 2.413610 2.794008 2.428974 1.395750 0.000000 6 C 1.393148 2.437300 2.818021 2.428974 1.402378 7 H 3.427825 2.158911 1.088420 2.164787 3.414357 8 H 3.883422 3.399131 2.158656 1.089423 2.157600 9 H 3.399131 3.883422 3.415039 2.157600 1.089423 10 H 2.158911 3.427825 3.906430 3.414357 2.164787 11 S 2.604064 2.604064 3.968379 4.967507 4.967507 12 O 3.508896 3.508896 4.776696 5.769792 5.769792 13 O 3.577835 3.577835 4.874945 5.890156 5.890156 14 C 2.459945 1.490627 2.552110 3.816071 4.281152 15 H 3.244585 2.163012 2.872289 4.193932 4.831231 16 H 3.204515 2.159491 2.907429 4.214841 4.824671 17 C 1.490627 2.459945 3.757199 4.281152 3.816071 18 H 2.163012 3.244585 4.456769 4.831231 4.193932 19 H 2.159491 3.204516 4.425270 4.824671 4.214841 6 7 8 9 10 6 C 0.000000 7 H 3.906430 0.000000 8 H 3.415039 2.486715 0.000000 9 H 2.158656 4.312280 2.484970 0.000000 10 H 1.088420 4.994832 4.312280 2.486715 0.000000 11 S 3.968379 4.476607 5.991857 5.991857 4.476607 12 O 4.776696 5.207546 6.761726 6.761726 5.207545 13 O 4.874945 5.297490 6.890869 6.890869 5.297489 14 C 3.757199 2.802849 4.704835 5.370303 4.618710 15 H 4.456769 2.836767 4.960128 5.902808 5.350737 16 H 4.425270 2.904039 4.994888 5.896048 5.306667 17 C 2.552110 4.618710 5.370303 4.704835 2.802848 18 H 2.872289 5.350737 5.902808 4.960128 2.836767 19 H 2.907428 5.306667 5.896049 4.994888 2.904038 11 12 13 14 15 11 S 0.000000 12 O 1.446286 0.000000 13 O 1.446589 2.490848 0.000000 14 C 1.779636 2.639724 2.639242 0.000000 15 H 2.429542 2.714174 3.393152 1.109812 0.000000 16 H 2.426987 3.440759 2.699870 1.109916 1.750223 17 C 1.779636 2.639723 2.639242 2.698092 3.514288 18 H 2.429542 2.714174 3.393152 3.514287 4.120887 19 H 2.426987 3.440759 2.699870 3.447917 4.397599 16 17 18 19 16 H 0.000000 17 C 3.447917 0.000000 18 H 4.397598 1.109812 0.000000 19 H 3.949537 1.109916 1.750222 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 -0.698254 -0.709642 -0.029619 2 6 0 -0.698254 0.709642 -0.029619 3 6 0 -1.902892 1.409010 -0.005301 4 6 0 -3.111367 0.697875 0.017889 5 6 0 -3.111367 -0.697875 0.017888 6 6 0 -1.902892 -1.409010 -0.005301 7 1 0 -1.908302 2.497416 -0.006290 8 1 0 -4.054702 1.242485 0.036871 9 1 0 -4.054702 -1.242485 0.036870 10 1 0 -1.908301 -2.497416 -0.006290 11 16 0 1.806872 0.000000 0.013969 12 8 0 2.471002 0.000000 1.298756 13 8 0 2.611609 0.000000 -1.188120 14 6 0 0.648082 1.349046 -0.052235 15 1 0 0.779290 2.060444 0.789418 16 1 0 0.784876 1.974768 -0.958697 17 6 0 0.648082 -1.349046 -0.052235 18 1 0 0.779290 -2.060443 0.789419 19 1 0 0.784876 -1.974769 -0.958697 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5272470 0.6761577 0.6003130 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 340.9720110606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic product minimum pm6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.001000 0.000000 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101578689259 A.U. after 11 cycles NFock= 10 Conv=0.56D-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 -0.000014585 -0.000006982 0.000131982 2 6 -0.000014566 0.000006858 0.000131999 3 6 -0.000018873 -0.000007539 -0.000283017 4 6 0.000011584 -0.000008440 0.000040666 5 6 0.000011422 0.000008369 0.000040702 6 6 -0.000018753 0.000007758 -0.000283028 7 1 0.000005004 -0.000003185 0.000095109 8 1 -0.000001228 0.000000237 -0.000010838 9 1 -0.000001148 -0.000000178 -0.000010834 10 1 0.000005033 0.000003134 0.000095106 11 16 0.000012781 -0.000000006 0.000201073 12 8 -0.000125765 0.000000029 -0.000143314 13 8 0.000125603 0.000000023 -0.000136257 14 6 0.000012219 0.000030248 0.000072929 15 1 0.000059042 0.000172234 0.000008355 16 1 -0.000059491 -0.000173215 -0.000015959 17 6 0.000012168 -0.000030334 0.000072923 18 1 0.000059043 -0.000172227 0.000008323 19 1 -0.000059490 0.000173216 -0.000015921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283028 RMS 0.000091441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121822 RMS 0.000045951 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.33D-05 DEPred=-2.12D-05 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 6.69D-02 DXNew= 5.0454D-01 2.0083D-01 Trust test= 1.57D+00 RLast= 6.69D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00211 0.01195 0.01442 0.01624 0.02077 Eigenvalues --- 0.02100 0.02104 0.02120 0.02135 0.02483 Eigenvalues --- 0.03177 0.05609 0.05814 0.05989 0.06457 Eigenvalues --- 0.08098 0.08571 0.08610 0.09187 0.09349 Eigenvalues --- 0.10591 0.13487 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23237 0.24046 Eigenvalues --- 0.24651 0.27375 0.27456 0.32135 0.32602 Eigenvalues --- 0.32608 0.32617 0.32990 0.33102 0.34877 Eigenvalues --- 0.34878 0.34996 0.34996 0.38721 0.41783 Eigenvalues --- 0.44107 0.45685 0.46113 0.46664 0.97507 Eigenvalues --- 0.97597 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.43801099D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.39830 -1.39830 Iteration 1 RMS(Cart)= 0.02386970 RMS(Int)= 0.00030292 Iteration 2 RMS(Cart)= 0.00037492 RMS(Int)= 0.00005827 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68206 -0.00001 -0.00002 -0.00006 -0.00006 2.68199 R2 2.63267 0.00001 -0.00004 0.00007 0.00002 2.63269 R3 2.81688 -0.00002 -0.00001 -0.00015 -0.00015 2.81673 R4 2.63267 0.00001 -0.00004 0.00007 0.00002 2.63269 R5 2.81688 -0.00002 -0.00001 -0.00015 -0.00015 2.81673 R6 2.65011 0.00001 -0.00008 0.00007 0.00000 2.65011 R7 2.05682 0.00000 -0.00001 0.00002 0.00002 2.05683 R8 2.63758 0.00001 -0.00003 0.00006 0.00005 2.63763 R9 2.05871 0.00000 -0.00005 0.00001 -0.00003 2.05868 R10 2.65011 0.00001 -0.00008 0.00007 0.00000 2.65011 R11 2.05871 0.00000 -0.00004 0.00001 -0.00003 2.05868 R12 2.05682 0.00000 -0.00001 0.00002 0.00002 2.05683 R13 2.73308 -0.00008 -0.00010 -0.00017 -0.00027 2.73282 R14 2.73366 0.00003 -0.00012 0.00012 0.00000 2.73365 R15 3.36302 -0.00002 -0.00005 -0.00013 -0.00021 3.36281 R16 3.36302 -0.00002 -0.00005 -0.00013 -0.00021 3.36281 R17 2.09724 -0.00011 -0.00007 -0.00076 -0.00083 2.09641 R18 2.09744 0.00012 -0.00017 0.00096 0.00079 2.09823 R19 2.09724 -0.00011 -0.00007 -0.00076 -0.00083 2.09641 R20 2.09744 0.00012 -0.00017 0.00096 0.00079 2.09823 A1 2.09671 0.00000 -0.00003 0.00000 -0.00001 2.09670 A2 2.01413 0.00000 0.00015 0.00019 0.00019 2.01432 A3 2.17234 0.00000 -0.00009 -0.00019 -0.00018 2.17216 A4 2.09671 0.00000 -0.00003 0.00000 -0.00001 2.09670 A5 2.01413 0.00000 0.00015 0.00019 0.00019 2.01432 A6 2.17234 0.00000 -0.00009 -0.00019 -0.00018 2.17216 A7 2.08387 0.00000 0.00004 0.00004 0.00005 2.08392 A8 2.10166 0.00000 -0.00002 -0.00003 -0.00004 2.10163 A9 2.09765 0.00000 -0.00002 0.00001 -0.00001 2.09764 A10 2.10260 0.00000 -0.00001 -0.00003 -0.00004 2.10257 A11 2.08629 0.00000 -0.00002 0.00002 0.00000 2.08629 A12 2.09429 0.00000 0.00003 0.00001 0.00003 2.09432 A13 2.10260 0.00000 -0.00001 -0.00003 -0.00003 2.10257 A14 2.09429 0.00000 0.00003 0.00001 0.00003 2.09432 A15 2.08629 0.00000 -0.00002 0.00002 0.00000 2.08629 A16 2.08387 0.00000 0.00004 0.00004 0.00005 2.08392 A17 2.10166 0.00000 -0.00002 -0.00003 -0.00004 2.10163 A18 2.09765 0.00000 -0.00002 0.00001 -0.00001 2.09764 A19 2.07458 0.00000 -0.00015 0.00006 -0.00014 2.07444 A20 1.90927 0.00003 0.00143 0.00037 0.00188 1.91115 A21 1.90927 0.00003 0.00143 0.00037 0.00188 1.91115 A22 1.90849 -0.00003 -0.00149 -0.00059 -0.00201 1.90649 A23 1.90849 -0.00003 -0.00149 -0.00059 -0.00201 1.90649 A24 1.72062 0.00000 0.00037 0.00045 0.00051 1.72113 A25 1.83629 0.00001 0.00067 0.00042 0.00085 1.83713 A26 1.95006 0.00001 0.00263 -0.00099 0.00171 1.95177 A27 1.94500 -0.00002 -0.00291 0.00074 -0.00209 1.94291 A28 1.96137 -0.00001 0.00228 -0.00072 0.00162 1.96299 A29 1.95787 0.00000 -0.00260 0.00050 -0.00204 1.95584 A30 1.81668 0.00000 -0.00011 0.00003 -0.00011 1.81657 A31 1.83629 0.00001 0.00067 0.00042 0.00085 1.83713 A32 1.95006 0.00001 0.00263 -0.00099 0.00171 1.95177 A33 1.94500 -0.00002 -0.00291 0.00074 -0.00209 1.94291 A34 1.96137 -0.00001 0.00228 -0.00072 0.00162 1.96299 A35 1.95787 0.00000 -0.00260 0.00050 -0.00204 1.95584 A36 1.81668 0.00000 -0.00011 0.00003 -0.00011 1.81657 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13821 0.00002 0.00704 -0.00076 0.00628 -3.13870 D3 -3.13821 -0.00002 -0.00704 0.00076 -0.00628 3.13870 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00099 -0.00002 0.00412 -0.00358 0.00054 0.00153 D6 3.14042 0.00004 -0.00206 0.00504 0.00298 -3.13979 D7 3.13887 0.00001 0.01184 -0.00442 0.00742 -3.13690 D8 -0.00488 0.00006 0.00565 0.00420 0.00985 0.00497 D9 0.04990 -0.00004 -0.01370 -0.01257 -0.02628 0.02362 D10 2.18295 -0.00004 -0.00900 -0.01375 -0.02277 2.16018 D11 -2.07603 -0.00004 -0.00932 -0.01387 -0.02316 -2.09919 D12 -3.08814 -0.00007 -0.02109 -0.01177 -0.03286 -3.12100 D13 -0.95509 -0.00007 -0.01638 -0.01295 -0.02935 -0.98444 D14 1.06912 -0.00007 -0.01670 -0.01306 -0.02975 1.03938 D15 -0.00099 0.00002 -0.00413 0.00358 -0.00054 -0.00153 D16 -3.14042 -0.00004 0.00206 -0.00504 -0.00298 3.13979 D17 -3.13887 -0.00001 -0.01184 0.00442 -0.00742 3.13690 D18 0.00488 -0.00006 -0.00565 -0.00420 -0.00985 -0.00497 D19 -0.04990 0.00004 0.01370 0.01257 0.02628 -0.02362 D20 -2.18295 0.00004 0.00900 0.01375 0.02277 -2.16018 D21 2.07602 0.00004 0.00932 0.01387 0.02316 2.09919 D22 3.08814 0.00007 0.02109 0.01177 0.03286 3.12100 D23 0.95509 0.00007 0.01638 0.01295 0.02935 0.98444 D24 -1.06912 0.00007 0.01670 0.01307 0.02975 -1.03938 D25 0.00099 -0.00002 0.00414 -0.00359 0.00054 0.00154 D26 -3.14153 -0.00002 0.00417 -0.00359 0.00058 -3.14095 D27 3.14043 0.00004 -0.00203 0.00501 0.00297 -3.13978 D28 -0.00209 0.00004 -0.00200 0.00501 0.00301 0.00092 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14066 0.00000 0.00003 0.00001 0.00003 3.14069 D31 -3.14066 0.00000 -0.00003 -0.00001 -0.00004 -3.14070 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00099 0.00002 -0.00414 0.00360 -0.00054 -0.00153 D34 -3.14043 -0.00004 0.00203 -0.00500 -0.00297 3.13978 D35 3.14153 0.00002 -0.00417 0.00359 -0.00058 3.14095 D36 0.00209 -0.00004 0.00200 -0.00501 -0.00301 -0.00092 D37 -1.92318 -0.00009 -0.02120 -0.01816 -0.03934 -1.96251 D38 0.20254 -0.00008 -0.01624 -0.01951 -0.03575 0.16679 D39 2.24247 -0.00008 -0.01660 -0.01962 -0.03618 2.20629 D40 2.06035 -0.00010 -0.02095 -0.01807 -0.03905 2.02130 D41 -2.09712 -0.00009 -0.01599 -0.01942 -0.03546 -2.13258 D42 -0.05719 -0.00009 -0.01635 -0.01953 -0.03589 -0.09308 D43 0.06914 -0.00006 -0.01899 -0.01742 -0.03641 0.03273 D44 2.19486 -0.00005 -0.01403 -0.01878 -0.03283 2.16203 D45 -2.04840 -0.00005 -0.01439 -0.01888 -0.03325 -2.08165 D46 1.92318 0.00009 0.02120 0.01816 0.03934 1.96251 D47 -0.20254 0.00008 0.01624 0.01951 0.03575 -0.16679 D48 -2.24247 0.00008 0.01660 0.01962 0.03617 -2.20629 D49 -2.06035 0.00010 0.02095 0.01807 0.03905 -2.02130 D50 2.09712 0.00009 0.01599 0.01942 0.03546 2.13258 D51 0.05719 0.00009 0.01635 0.01953 0.03589 0.09308 D52 -0.06914 0.00006 0.01899 0.01742 0.03641 -0.03273 D53 -2.19486 0.00005 0.01403 0.01878 0.03283 -2.16203 D54 2.04840 0.00005 0.01439 0.01888 0.03325 2.08165 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.098203 0.001800 NO RMS Displacement 0.023866 0.001200 NO Predicted change in Energy=-3.537752D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745062 0.709627 -0.083650 2 6 0 0.745030 -0.709623 -0.083965 3 6 0 1.946581 -1.408987 -0.173715 4 6 0 3.151833 -0.697900 -0.265299 5 6 0 3.151864 0.697875 -0.264988 6 6 0 1.946644 1.408976 -0.173088 7 1 0 1.952032 -2.497401 -0.172665 8 1 0 4.092657 -1.242538 -0.336186 9 1 0 4.092713 1.242502 -0.335633 10 1 0 1.952144 2.497389 -0.171555 11 16 0 -1.751534 0.000009 0.135753 12 8 0 -2.355701 -0.000269 1.449647 13 8 0 -2.610962 0.000287 -1.027860 14 6 0 -0.597874 -1.349245 0.012123 15 1 0 -0.663307 -2.043492 0.874935 16 1 0 -0.802244 -1.993287 -0.868948 17 6 0 -0.597813 1.349267 0.012723 18 1 0 -0.663215 2.043132 0.875843 19 1 0 -0.802154 1.993709 -0.868063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419250 0.000000 3 C 2.437270 1.393158 0.000000 4 C 2.794043 2.413653 1.402379 0.000000 5 C 2.413653 2.794042 2.428972 1.395774 0.000000 6 C 1.393158 2.437269 2.817962 2.428972 1.402379 7 H 3.427788 2.158905 1.088429 2.164789 3.414368 8 H 3.883441 3.399150 2.158644 1.089406 2.157628 9 H 3.399150 3.883441 3.415040 2.157629 1.089406 10 H 2.158905 3.427788 3.906381 3.414369 2.164789 11 S 2.604742 2.604742 3.969520 4.968996 4.968996 12 O 3.531244 3.531244 4.809306 5.810393 5.810392 13 O 3.557751 3.557751 4.846320 5.854808 5.854807 14 C 2.460001 1.490550 2.551931 3.815955 4.281124 15 H 3.237599 2.163818 2.883362 4.203100 4.834258 16 H 3.211945 2.158251 2.894960 4.204420 4.821005 17 C 1.490550 2.460001 3.757214 4.281125 3.815955 18 H 2.163818 3.237599 4.453059 4.834258 4.203100 19 H 2.158251 3.211945 4.428996 4.821006 4.204420 6 7 8 9 10 6 C 0.000000 7 H 3.906381 0.000000 8 H 3.415040 2.486704 0.000000 9 H 2.158644 4.312303 2.485040 0.000000 10 H 1.088429 4.994791 4.312302 2.486704 0.000000 11 S 3.969520 4.477564 5.993431 5.993431 4.477564 12 O 4.809305 5.236805 6.805421 6.805421 5.236805 13 O 4.846320 5.271690 6.852848 6.852849 5.271690 14 C 3.757214 2.802575 4.704655 5.370260 4.618758 15 H 4.453058 2.853681 4.972679 5.906180 5.343719 16 H 4.428995 2.885303 4.980714 5.891974 5.314056 17 C 2.551931 4.618759 5.370260 4.704655 2.802575 18 H 2.883362 5.343719 5.906180 4.972679 2.853681 19 H 2.894960 5.314056 5.891974 4.980714 2.885304 11 12 13 14 15 11 S 0.000000 12 O 1.446145 0.000000 13 O 1.446587 2.490623 0.000000 14 C 1.779523 2.641244 2.637296 0.000000 15 H 2.430334 2.714636 3.404559 1.109371 0.000000 16 H 2.425656 3.429466 2.696489 1.110335 1.750129 17 C 1.779523 2.641244 2.637296 2.698512 3.501215 18 H 2.430334 2.714636 3.404559 3.501215 4.086624 19 H 2.425656 3.429466 2.696489 3.462918 4.399581 16 17 18 19 16 H 0.000000 17 C 3.462918 0.000000 18 H 4.399581 1.109371 0.000000 19 H 3.986997 1.110336 1.750130 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 -0.698685 -0.709625 -0.009046 2 6 0 -0.698685 0.709625 -0.009046 3 6 0 -1.903557 1.408981 -0.000500 4 6 0 -3.112262 0.697887 0.006203 5 6 0 -3.112261 -0.697887 0.006203 6 6 0 -1.903557 -1.408981 -0.000500 7 1 0 -1.908909 2.497395 0.001233 8 1 0 -4.055736 1.242520 0.012283 9 1 0 -4.055736 -1.242520 0.012283 10 1 0 -1.908909 -2.497395 0.001233 11 16 0 1.807482 0.000000 0.006493 12 8 0 2.516632 0.000000 1.266827 13 8 0 2.569305 0.000000 -1.223239 14 6 0 0.647580 1.349256 -0.022484 15 1 0 0.783051 2.043312 0.832289 16 1 0 0.779524 1.993499 -0.917128 17 6 0 0.647581 -1.349256 -0.022485 18 1 0 0.783051 -2.043312 0.832289 19 1 0 0.779525 -1.993498 -0.917129 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277505 0.6758372 0.6000041 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 340.9569536553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic product minimum pm6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 -0.002250 0.000000 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101622739398 A.U. after 13 cycles NFock= 12 Conv=0.65D-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 -0.000018881 -0.000041885 0.000035199 2 6 -0.000018602 0.000041734 0.000035345 3 6 0.000022873 -0.000012099 0.000030985 4 6 -0.000004692 0.000007109 0.000081142 5 6 -0.000004380 -0.000006911 0.000081137 6 6 0.000023163 0.000012059 0.000030996 7 1 -0.000002926 0.000000358 -0.000040363 8 1 0.000004623 -0.000000623 -0.000018057 9 1 0.000004380 0.000000493 -0.000018066 10 1 -0.000002917 -0.000000258 -0.000040353 11 16 0.000062986 -0.000000005 -0.000000300 12 8 0.000067082 -0.000000015 0.000030118 13 8 -0.000105460 0.000000024 -0.000084190 14 6 -0.000025332 0.000005896 -0.000298170 15 1 0.000103092 0.000168132 0.000152428 16 1 -0.000091407 -0.000215053 0.000083918 17 6 -0.000025318 -0.000005604 -0.000298129 18 1 0.000103060 -0.000168295 0.000152181 19 1 -0.000091343 0.000214943 0.000084180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298170 RMS 0.000091906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165364 RMS 0.000064736 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.41D-05 DEPred=-3.54D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 5.0454D-01 5.4545D-01 Trust test= 1.25D+00 RLast= 1.82D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00135 0.01194 0.01490 0.01624 0.02080 Eigenvalues --- 0.02100 0.02104 0.02135 0.02164 0.02481 Eigenvalues --- 0.03175 0.05812 0.05988 0.06304 0.07008 Eigenvalues --- 0.08105 0.08577 0.08617 0.09194 0.09345 Eigenvalues --- 0.10831 0.13495 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22542 0.23263 0.24058 Eigenvalues --- 0.24653 0.27384 0.27462 0.32143 0.32602 Eigenvalues --- 0.32617 0.32625 0.32993 0.33102 0.34877 Eigenvalues --- 0.34879 0.34996 0.34996 0.38724 0.41783 Eigenvalues --- 0.44109 0.45686 0.46113 0.46665 0.97561 Eigenvalues --- 0.97594 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.07143622D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47577 -0.79885 0.32308 Iteration 1 RMS(Cart)= 0.01270604 RMS(Int)= 0.00008461 Iteration 2 RMS(Cart)= 0.00010231 RMS(Int)= 0.00002568 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68199 -0.00001 -0.00003 0.00000 -0.00003 2.68197 R2 2.63269 0.00002 0.00002 0.00003 0.00004 2.63273 R3 2.81673 0.00001 -0.00007 0.00006 0.00000 2.81673 R4 2.63269 0.00002 0.00002 0.00003 0.00004 2.63273 R5 2.81673 0.00001 -0.00007 0.00006 0.00000 2.81673 R6 2.65011 -0.00001 0.00002 -0.00007 -0.00005 2.65006 R7 2.05683 0.00000 0.00001 -0.00001 0.00000 2.05683 R8 2.63763 -0.00001 0.00003 -0.00006 -0.00002 2.63761 R9 2.05868 0.00001 0.00000 0.00000 0.00000 2.05867 R10 2.65011 -0.00001 0.00002 -0.00007 -0.00005 2.65006 R11 2.05868 0.00001 0.00000 0.00000 -0.00001 2.05867 R12 2.05683 0.00000 0.00001 -0.00001 0.00000 2.05683 R13 2.73282 0.00000 -0.00010 0.00001 -0.00009 2.73272 R14 2.73365 0.00013 0.00003 0.00011 0.00013 2.73379 R15 3.36281 0.00000 -0.00009 0.00004 -0.00006 3.36275 R16 3.36281 0.00000 -0.00009 0.00004 -0.00006 3.36275 R17 2.09641 0.00001 -0.00038 0.00023 -0.00015 2.09626 R18 2.09823 0.00007 0.00042 -0.00003 0.00039 2.09862 R19 2.09641 0.00001 -0.00038 0.00023 -0.00015 2.09626 R20 2.09823 0.00007 0.00042 -0.00003 0.00039 2.09862 A1 2.09670 0.00000 0.00000 -0.00003 -0.00002 2.09668 A2 2.01432 0.00002 0.00006 0.00011 0.00010 2.01442 A3 2.17216 -0.00001 -0.00006 -0.00008 -0.00009 2.17208 A4 2.09670 0.00000 0.00000 -0.00003 -0.00002 2.09668 A5 2.01432 0.00002 0.00006 0.00011 0.00010 2.01442 A6 2.17216 -0.00001 -0.00006 -0.00008 -0.00009 2.17208 A7 2.08392 0.00000 0.00001 0.00001 0.00001 2.08393 A8 2.10163 0.00000 -0.00001 0.00000 -0.00001 2.10162 A9 2.09764 0.00000 0.00000 -0.00001 -0.00001 2.09764 A10 2.10257 0.00000 -0.00001 0.00001 0.00000 2.10257 A11 2.08629 0.00000 0.00000 0.00001 0.00001 2.08630 A12 2.09432 0.00000 0.00001 -0.00001 -0.00001 2.09431 A13 2.10257 0.00000 -0.00001 0.00001 0.00000 2.10257 A14 2.09432 0.00000 0.00001 -0.00001 -0.00001 2.09431 A15 2.08629 0.00000 0.00000 0.00001 0.00001 2.08630 A16 2.08392 0.00000 0.00001 0.00001 0.00001 2.08393 A17 2.10163 0.00000 -0.00001 0.00000 -0.00001 2.10162 A18 2.09764 0.00000 0.00000 -0.00001 -0.00001 2.09764 A19 2.07444 0.00002 -0.00003 0.00009 0.00004 2.07447 A20 1.91115 -0.00009 0.00056 -0.00105 -0.00045 1.91069 A21 1.91115 -0.00009 0.00056 -0.00105 -0.00045 1.91069 A22 1.90649 0.00006 -0.00061 0.00090 0.00032 1.90681 A23 1.90649 0.00006 -0.00061 0.00090 0.00032 1.90681 A24 1.72113 0.00003 0.00016 0.00025 0.00027 1.72140 A25 1.83713 -0.00003 0.00025 -0.00006 0.00008 1.83721 A26 1.95177 -0.00012 0.00021 -0.00181 -0.00157 1.95020 A27 1.94291 0.00014 -0.00032 0.00183 0.00154 1.94444 A28 1.96299 -0.00005 0.00024 -0.00118 -0.00090 1.96209 A29 1.95584 0.00007 -0.00037 0.00118 0.00084 1.95668 A30 1.81657 0.00000 -0.00003 0.00007 0.00002 1.81660 A31 1.83713 -0.00003 0.00025 -0.00006 0.00008 1.83721 A32 1.95177 -0.00012 0.00020 -0.00181 -0.00157 1.95020 A33 1.94291 0.00014 -0.00032 0.00183 0.00154 1.94444 A34 1.96299 -0.00005 0.00024 -0.00118 -0.00090 1.96209 A35 1.95584 0.00007 -0.00037 0.00118 0.00084 1.95668 A36 1.81657 0.00000 -0.00003 0.00007 0.00002 1.81660 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13870 -0.00007 0.00136 -0.00201 -0.00065 -3.13935 D3 3.13870 0.00007 -0.00136 0.00201 0.00065 3.13935 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00153 -0.00001 -0.00069 0.00206 0.00137 0.00290 D6 -3.13979 0.00000 0.00189 -0.00236 -0.00047 -3.14026 D7 -3.13690 -0.00009 0.00079 -0.00014 0.00066 -3.13624 D8 0.00497 -0.00008 0.00338 -0.00456 -0.00118 0.00379 D9 0.02362 0.00002 -0.00934 -0.00540 -0.01474 0.00888 D10 2.16018 -0.00013 -0.00875 -0.00793 -0.01669 2.14349 D11 -2.09919 -0.00012 -0.00887 -0.00782 -0.01667 -2.11586 D12 -3.12100 0.00009 -0.01076 -0.00330 -0.01406 -3.13506 D13 -0.98444 -0.00006 -0.01018 -0.00582 -0.01601 -1.00045 D14 1.03938 -0.00005 -0.01029 -0.00571 -0.01599 1.02338 D15 -0.00153 0.00001 0.00069 -0.00206 -0.00137 -0.00290 D16 3.13979 0.00000 -0.00189 0.00236 0.00047 3.14026 D17 3.13690 0.00009 -0.00079 0.00014 -0.00066 3.13624 D18 -0.00497 0.00008 -0.00338 0.00456 0.00118 -0.00379 D19 -0.02362 -0.00002 0.00934 0.00540 0.01474 -0.00888 D20 -2.16018 0.00013 0.00875 0.00793 0.01669 -2.14349 D21 2.09919 0.00012 0.00887 0.00782 0.01667 2.11586 D22 3.12100 -0.00009 0.01076 0.00330 0.01406 3.13506 D23 0.98444 0.00006 0.01018 0.00582 0.01601 1.00045 D24 -1.03938 0.00005 0.01029 0.00571 0.01599 -1.02338 D25 0.00154 -0.00001 -0.00070 0.00207 0.00137 0.00291 D26 -3.14095 0.00000 -0.00069 0.00303 0.00234 -3.13861 D27 -3.13978 0.00000 0.00188 -0.00234 -0.00046 -3.14024 D28 0.00092 0.00001 0.00189 -0.00138 0.00051 0.00143 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14069 0.00002 0.00001 0.00097 0.00098 -3.14151 D31 -3.14070 -0.00002 -0.00001 -0.00097 -0.00098 3.14151 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00153 0.00001 0.00070 -0.00207 -0.00137 -0.00291 D34 3.13978 0.00000 -0.00188 0.00234 0.00046 3.14024 D35 3.14095 0.00000 0.00069 -0.00303 -0.00234 3.13861 D36 -0.00092 -0.00001 -0.00189 0.00138 -0.00051 -0.00143 D37 -1.96251 0.00014 -0.01382 -0.00609 -0.01990 -1.98241 D38 0.16679 -0.00005 -0.01326 -0.00903 -0.02229 0.14450 D39 2.20629 -0.00004 -0.01338 -0.00894 -0.02229 2.18400 D40 2.02130 0.00013 -0.01374 -0.00609 -0.01984 2.00146 D41 -2.13258 -0.00006 -0.01318 -0.00903 -0.02223 -2.15482 D42 -0.09308 -0.00005 -0.01330 -0.00894 -0.02224 -0.11532 D43 0.03273 0.00003 -0.01294 -0.00749 -0.02042 0.01231 D44 2.16203 -0.00017 -0.01238 -0.01043 -0.02281 2.13922 D45 -2.08165 -0.00016 -0.01250 -0.01033 -0.02282 -2.10447 D46 1.96251 -0.00014 0.01382 0.00609 0.01990 1.98241 D47 -0.16679 0.00005 0.01326 0.00903 0.02229 -0.14450 D48 -2.20629 0.00004 0.01337 0.00894 0.02229 -2.18400 D49 -2.02130 -0.00013 0.01374 0.00609 0.01984 -2.00146 D50 2.13258 0.00006 0.01318 0.00903 0.02223 2.15482 D51 0.09308 0.00005 0.01330 0.00894 0.02224 0.11532 D52 -0.03273 -0.00003 0.01294 0.00749 0.02042 -0.01231 D53 -2.16203 0.00017 0.01238 0.01043 0.02281 -2.13922 D54 2.08165 0.00016 0.01250 0.01033 0.02282 2.10447 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.050176 0.001800 NO RMS Displacement 0.012705 0.001200 NO Predicted change in Energy=-9.648761D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745333 0.709619 -0.080216 2 6 0 0.745300 -0.709617 -0.080532 3 6 0 1.946577 -1.408971 -0.174268 4 6 0 3.151363 -0.697893 -0.271512 5 6 0 3.151394 0.697871 -0.271202 6 6 0 1.946641 1.408960 -0.173642 7 1 0 1.952009 -2.497385 -0.173677 8 1 0 4.091772 -1.242520 -0.347738 9 1 0 4.091828 1.242490 -0.347184 10 1 0 1.952122 2.497374 -0.172566 11 16 0 -1.752620 0.000012 0.123880 12 8 0 -2.379246 -0.000264 1.427157 13 8 0 -2.591933 0.000293 -1.054412 14 6 0 -0.597145 -1.349381 0.020877 15 1 0 -0.662873 -2.030239 0.894170 16 1 0 -0.799497 -2.007339 -0.850584 17 6 0 -0.597084 1.349399 0.021476 18 1 0 -0.662781 2.029871 0.895073 19 1 0 -0.799406 2.007753 -0.849692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419237 0.000000 3 C 2.437265 1.393179 0.000000 4 C 2.794041 2.413658 1.402354 0.000000 5 C 2.413658 2.794041 2.428942 1.395764 0.000000 6 C 1.393179 2.437265 2.817931 2.428943 1.402354 7 H 3.427781 2.158920 1.088428 2.164762 3.414337 8 H 3.883436 3.399155 2.158624 1.089403 2.157612 9 H 3.399155 3.883436 3.415003 2.157612 1.089404 10 H 2.158920 3.427781 3.906349 3.414337 2.164761 11 S 2.604796 2.604796 3.969658 4.969150 4.969149 12 O 3.541059 3.541059 4.823045 5.827503 5.827503 13 O 3.548174 3.548174 4.833089 5.838308 5.838307 14 C 2.460071 1.490551 2.551893 3.815919 4.281133 15 H 3.230990 2.162646 2.887346 4.205039 4.832112 16 H 3.218979 2.159505 2.890739 4.202293 4.823213 17 C 1.490551 2.460071 3.757278 4.281133 3.815919 18 H 2.162646 3.230990 4.447232 4.832112 4.205039 19 H 2.159505 3.218979 4.435158 4.823213 4.202292 6 7 8 9 10 6 C 0.000000 7 H 3.906349 0.000000 8 H 3.415003 2.486678 0.000000 9 H 2.158624 4.312261 2.485011 0.000000 10 H 1.088428 4.994759 4.312261 2.486678 0.000000 11 S 3.969658 4.477701 5.993599 5.993599 4.477701 12 O 4.823045 5.249576 6.824040 6.824040 5.249576 13 O 4.833089 5.259420 6.834902 6.834902 5.259420 14 C 3.757277 2.802490 4.704598 5.370264 4.618843 15 H 4.447232 2.862888 4.976895 5.904143 5.336235 16 H 4.435158 2.875610 4.976175 5.894053 5.321988 17 C 2.551893 4.618843 5.370264 4.704598 2.802490 18 H 2.887345 5.336235 5.904142 4.976895 2.862888 19 H 2.890739 5.321987 5.894053 4.976175 2.875610 11 12 13 14 15 11 S 0.000000 12 O 1.446095 0.000000 13 O 1.446657 2.490667 0.000000 14 C 1.779492 2.640762 2.637621 0.000000 15 H 2.429571 2.711238 3.411936 1.109292 0.000000 16 H 2.426413 3.422289 2.699066 1.110539 1.750245 17 C 1.779492 2.640762 2.637620 2.698780 3.491114 18 H 2.429571 2.711238 3.411936 3.491114 4.060110 19 H 2.426413 3.422289 2.699066 3.474068 4.400577 16 17 18 19 16 H 0.000000 17 C 3.474068 0.000000 18 H 4.400577 1.109292 0.000000 19 H 4.015092 1.110540 1.750246 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 -0.698725 -0.709618 -0.001244 2 6 0 -0.698725 0.709618 -0.001244 3 6 0 -1.903654 1.408966 0.001627 4 6 0 -3.112354 0.697882 0.000968 5 6 0 -3.112353 -0.697882 0.000968 6 6 0 -1.903653 -1.408966 0.001627 7 1 0 -1.909026 2.497379 0.002895 8 1 0 -4.055850 1.242505 0.000380 9 1 0 -4.055849 -1.242505 0.000381 10 1 0 -1.909026 -2.497379 0.002895 11 16 0 1.807546 0.000000 0.002418 12 8 0 2.536476 0.000000 1.251358 13 8 0 2.549854 0.000000 -1.239272 14 6 0 0.647528 1.349390 -0.007468 15 1 0 0.782940 2.030055 0.857915 16 1 0 0.779475 2.007546 -0.892182 17 6 0 0.647528 -1.349390 -0.007468 18 1 0 0.782940 -2.030055 0.857915 19 1 0 0.779475 -2.007546 -0.892182 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277329 0.6758075 0.5999654 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 340.9542558863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic product minimum pm6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000986 0.000000 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101637659603 A.U. after 13 cycles NFock= 12 Conv=0.18D-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 -0.000017680 -0.000039774 0.000089544 2 6 -0.000017480 0.000039596 0.000089626 3 6 -0.000004877 -0.000015705 -0.000114805 4 6 0.000005432 -0.000005399 0.000068114 5 6 0.000005727 0.000005560 0.000068150 6 6 -0.000004659 0.000015712 -0.000114826 7 1 -0.000002097 -0.000000781 -0.000002126 8 1 0.000010835 -0.000002587 0.000027009 9 1 0.000010645 0.000002469 0.000026994 10 1 -0.000002088 0.000000852 -0.000002112 11 16 0.000036058 0.000000033 -0.000248690 12 8 0.000037187 -0.000000041 0.000158911 13 8 -0.000058593 -0.000000015 0.000041948 14 6 -0.000029563 -0.000020471 -0.000405869 15 1 0.000050126 0.000039994 0.000191945 16 1 -0.000019771 -0.000051650 0.000170037 17 6 -0.000029552 0.000020792 -0.000405830 18 1 0.000050094 -0.000040126 0.000191811 19 1 -0.000019744 0.000051542 0.000170170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000405869 RMS 0.000105189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127102 RMS 0.000056184 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.49D-05 DEPred=-9.65D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 8.4853D-01 3.2127D-01 Trust test= 1.55D+00 RLast= 1.07D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00103 0.01194 0.01472 0.01624 0.02100 Eigenvalues --- 0.02103 0.02104 0.02135 0.02140 0.02603 Eigenvalues --- 0.03175 0.05813 0.05872 0.05988 0.06568 Eigenvalues --- 0.08107 0.08578 0.08617 0.09197 0.09344 Eigenvalues --- 0.10650 0.13497 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22542 0.23247 0.24061 Eigenvalues --- 0.24653 0.27387 0.27464 0.32145 0.32602 Eigenvalues --- 0.32616 0.32617 0.33078 0.33605 0.34877 Eigenvalues --- 0.34879 0.34996 0.34996 0.38727 0.41783 Eigenvalues --- 0.44112 0.45685 0.46113 0.46664 0.97519 Eigenvalues --- 0.97793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.38609397D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77590 -0.68699 -0.69069 0.60179 Iteration 1 RMS(Cart)= 0.00746149 RMS(Int)= 0.00003535 Iteration 2 RMS(Cart)= 0.00003980 RMS(Int)= 0.00001139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68197 -0.00001 -0.00002 -0.00003 -0.00005 2.68192 R2 2.63273 0.00002 0.00005 0.00000 0.00005 2.63277 R3 2.81673 0.00000 -0.00001 0.00001 -0.00001 2.81673 R4 2.63273 0.00002 0.00005 0.00000 0.00005 2.63277 R5 2.81673 0.00000 -0.00001 0.00000 -0.00001 2.81673 R6 2.65006 0.00001 0.00000 -0.00001 -0.00001 2.65006 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63761 0.00001 0.00000 0.00003 0.00003 2.63764 R9 2.05867 0.00001 0.00001 0.00001 0.00003 2.05870 R10 2.65006 0.00001 0.00000 -0.00001 -0.00001 2.65006 R11 2.05867 0.00001 0.00001 0.00001 0.00003 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 2.73272 0.00013 -0.00005 0.00024 0.00018 2.73291 R14 2.73379 0.00000 0.00015 -0.00016 0.00000 2.73379 R15 3.36275 0.00001 -0.00004 0.00004 0.00001 3.36276 R16 3.36275 0.00001 -0.00004 0.00004 0.00001 3.36276 R17 2.09626 0.00012 -0.00016 0.00083 0.00067 2.09693 R18 2.09862 -0.00010 0.00044 -0.00099 -0.00055 2.09806 R19 2.09626 0.00012 -0.00016 0.00083 0.00067 2.09693 R20 2.09862 -0.00010 0.00044 -0.00099 -0.00055 2.09806 A1 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A2 2.01442 0.00001 0.00003 0.00003 0.00009 2.01452 A3 2.17208 -0.00001 -0.00005 -0.00003 -0.00009 2.17199 A4 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A5 2.01442 0.00001 0.00003 0.00003 0.00009 2.01452 A6 2.17208 -0.00001 -0.00005 -0.00003 -0.00009 2.17199 A7 2.08393 0.00000 0.00000 0.00001 0.00001 2.08393 A8 2.10162 0.00000 0.00000 -0.00002 -0.00002 2.10160 A9 2.09764 0.00000 0.00000 0.00001 0.00002 2.09765 A10 2.10257 0.00000 0.00000 -0.00001 0.00000 2.10257 A11 2.08630 0.00000 0.00001 0.00001 0.00002 2.08632 A12 2.09431 0.00000 -0.00002 0.00000 -0.00002 2.09430 A13 2.10257 0.00000 0.00000 -0.00001 -0.00001 2.10257 A14 2.09431 0.00000 -0.00002 0.00000 -0.00002 2.09430 A15 2.08630 0.00000 0.00001 0.00001 0.00002 2.08632 A16 2.08393 0.00000 0.00000 0.00001 0.00001 2.08393 A17 2.10162 0.00000 0.00000 -0.00002 -0.00002 2.10160 A18 2.09764 0.00000 0.00000 0.00001 0.00002 2.09765 A19 2.07447 0.00001 0.00008 0.00004 0.00013 2.07460 A20 1.91069 -0.00008 -0.00080 -0.00065 -0.00146 1.90923 A21 1.91069 -0.00008 -0.00080 -0.00065 -0.00146 1.90923 A22 1.90681 0.00006 0.00071 0.00062 0.00131 1.90812 A23 1.90681 0.00006 0.00071 0.00062 0.00131 1.90812 A24 1.72140 0.00002 0.00009 0.00003 0.00019 1.72159 A25 1.83721 -0.00002 -0.00015 -0.00003 -0.00013 1.83708 A26 1.95020 -0.00008 -0.00220 -0.00022 -0.00243 1.94777 A27 1.94444 0.00010 0.00226 0.00019 0.00244 1.94688 A28 1.96209 -0.00004 -0.00154 -0.00026 -0.00181 1.96028 A29 1.95668 0.00005 0.00159 0.00028 0.00186 1.95854 A30 1.81660 0.00000 0.00006 0.00003 0.00010 1.81670 A31 1.83721 -0.00002 -0.00015 -0.00003 -0.00013 1.83708 A32 1.95020 -0.00008 -0.00220 -0.00022 -0.00243 1.94777 A33 1.94444 0.00010 0.00226 0.00020 0.00244 1.94688 A34 1.96209 -0.00004 -0.00154 -0.00026 -0.00181 1.96028 A35 1.95668 0.00005 0.00159 0.00028 0.00186 1.95854 A36 1.81660 0.00000 0.00006 0.00003 0.00010 1.81670 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13935 -0.00005 -0.00298 0.00077 -0.00220 -3.14155 D3 3.13935 0.00005 0.00298 -0.00077 0.00220 3.14155 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00290 -0.00005 -0.00067 -0.00144 -0.00210 0.00079 D6 -3.14026 0.00001 0.00079 -0.00100 -0.00021 -3.14046 D7 -3.13624 -0.00011 -0.00393 -0.00059 -0.00451 -3.14076 D8 0.00379 -0.00004 -0.00247 -0.00015 -0.00262 0.00117 D9 0.00888 0.00002 -0.00788 -0.00126 -0.00914 -0.00026 D10 2.14349 -0.00009 -0.01111 -0.00172 -0.01282 2.13067 D11 -2.11586 -0.00009 -0.01099 -0.00170 -0.01269 -2.12855 D12 -3.13506 0.00007 -0.00476 -0.00207 -0.00683 3.14130 D13 -1.00045 -0.00004 -0.00798 -0.00253 -0.01051 -1.01097 D14 1.02338 -0.00003 -0.00786 -0.00251 -0.01038 1.01300 D15 -0.00290 0.00005 0.00067 0.00144 0.00210 -0.00079 D16 3.14026 -0.00001 -0.00079 0.00100 0.00021 3.14046 D17 3.13624 0.00011 0.00393 0.00059 0.00451 3.14076 D18 -0.00379 0.00004 0.00247 0.00015 0.00262 -0.00117 D19 -0.00888 -0.00002 0.00788 0.00126 0.00914 0.00026 D20 -2.14349 0.00009 0.01110 0.00172 0.01282 -2.13067 D21 2.11586 0.00009 0.01099 0.00170 0.01269 2.12855 D22 3.13506 -0.00007 0.00476 0.00207 0.00683 -3.14130 D23 1.00045 0.00004 0.00798 0.00253 0.01051 1.01097 D24 -1.02338 0.00003 0.00787 0.00251 0.01038 -1.01300 D25 0.00291 -0.00005 -0.00067 -0.00144 -0.00211 0.00080 D26 -3.13861 -0.00006 0.00008 -0.00216 -0.00209 -3.14070 D27 -3.14024 0.00001 0.00078 -0.00100 -0.00022 -3.14046 D28 0.00143 0.00001 0.00153 -0.00173 -0.00020 0.00123 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14151 0.00000 0.00075 -0.00073 0.00002 -3.14149 D31 3.14151 0.00000 -0.00075 0.00073 -0.00002 3.14149 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00291 0.00005 0.00067 0.00144 0.00211 -0.00080 D34 3.14024 -0.00001 -0.00078 0.00100 0.00022 3.14046 D35 3.13861 0.00006 -0.00008 0.00216 0.00209 3.14070 D36 -0.00143 -0.00001 -0.00153 0.00172 0.00020 -0.00123 D37 -1.98241 0.00013 -0.00981 -0.00083 -0.01065 -1.99305 D38 0.14450 -0.00002 -0.01348 -0.00127 -0.01475 0.12975 D39 2.18400 -0.00001 -0.01337 -0.00121 -0.01459 2.16941 D40 2.00146 0.00012 -0.00985 -0.00086 -0.01070 1.99076 D41 -2.15482 -0.00002 -0.01352 -0.00130 -0.01481 -2.16962 D42 -0.11532 -0.00001 -0.01341 -0.00124 -0.01464 -0.12996 D43 0.01231 0.00002 -0.01091 -0.00175 -0.01266 -0.00035 D44 2.13922 -0.00012 -0.01458 -0.00219 -0.01677 2.12245 D45 -2.10447 -0.00011 -0.01447 -0.00213 -0.01660 -2.12107 D46 1.98241 -0.00013 0.00981 0.00083 0.01065 1.99305 D47 -0.14450 0.00002 0.01348 0.00127 0.01475 -0.12975 D48 -2.18400 0.00001 0.01337 0.00121 0.01459 -2.16941 D49 -2.00146 -0.00012 0.00985 0.00086 0.01070 -1.99076 D50 2.15482 0.00002 0.01352 0.00130 0.01481 2.16962 D51 0.11532 0.00001 0.01341 0.00124 0.01464 0.12996 D52 -0.01231 -0.00002 0.01091 0.00175 0.01266 0.00035 D53 -2.13922 0.00012 0.01458 0.00219 0.01677 -2.12245 D54 2.10447 0.00011 0.01447 0.00213 0.01660 2.12107 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.026060 0.001800 NO RMS Displacement 0.007462 0.001200 NO Predicted change in Energy=-4.470723D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745179 0.709606 -0.081438 2 6 0 0.745147 -0.709603 -0.081754 3 6 0 1.946300 -1.408970 -0.177343 4 6 0 3.151141 -0.697901 -0.273882 5 6 0 3.151173 0.697880 -0.273572 6 6 0 1.946363 1.408961 -0.176716 7 1 0 1.951693 -2.497384 -0.176952 8 1 0 4.091614 -1.242521 -0.349580 9 1 0 4.091670 1.242491 -0.349027 10 1 0 1.951806 2.497374 -0.175841 11 16 0 -1.753148 0.000014 0.116360 12 8 0 -2.389422 -0.000261 1.415061 13 8 0 -2.583586 0.000296 -1.068203 14 6 0 -0.596847 -1.349493 0.024673 15 1 0 -0.660921 -2.019912 0.906575 16 1 0 -0.799442 -2.017989 -0.838297 17 6 0 -0.596786 1.349508 0.025273 18 1 0 -0.660830 2.019538 0.907473 19 1 0 -0.799351 2.018397 -0.837400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419209 0.000000 3 C 2.437263 1.393204 0.000000 4 C 2.794058 2.413681 1.402349 0.000000 5 C 2.413681 2.794058 2.428950 1.395781 0.000000 6 C 1.393204 2.437263 2.817931 2.428950 1.402349 7 H 3.427766 2.158929 1.088427 2.164766 3.414352 8 H 3.883467 3.399201 2.158644 1.089417 2.157629 9 H 3.399201 3.883467 3.415016 2.157629 1.089417 10 H 2.158929 3.427766 3.906348 3.414352 2.164766 11 S 2.604666 2.604666 3.969561 4.969047 4.969047 12 O 3.545299 3.545299 4.828943 5.834130 5.834130 13 O 3.543657 3.543657 4.826959 5.831425 5.831425 14 C 2.460118 1.490548 2.551850 3.815904 4.281160 15 H 3.225454 2.161187 2.888897 4.203928 4.828167 16 H 3.224665 2.161015 2.889093 4.203368 4.827236 17 C 1.490548 2.460118 3.757332 4.281160 3.815904 18 H 2.161187 3.225454 4.441691 4.828167 4.203928 19 H 2.161015 3.224664 4.440847 4.827236 4.203368 6 7 8 9 10 6 C 0.000000 7 H 3.906348 0.000000 8 H 3.415016 2.486713 0.000000 9 H 2.158644 4.312282 2.485012 0.000000 10 H 1.088427 4.994758 4.312282 2.486713 0.000000 11 S 3.969561 4.477597 5.993516 5.993516 4.477597 12 O 4.828943 5.255037 6.830885 6.830885 5.255036 13 O 4.826959 5.253712 6.827833 6.827833 5.253712 14 C 3.757332 2.802385 4.704590 5.370309 4.618898 15 H 4.441691 2.868407 4.976831 5.899739 5.329525 16 H 4.440847 2.869832 4.976205 5.898566 5.328856 17 C 2.551850 4.618898 5.370309 4.704590 2.802385 18 H 2.888897 5.329525 5.899740 4.976831 2.868407 19 H 2.889093 5.328856 5.898566 4.976205 2.869833 11 12 13 14 15 11 S 0.000000 12 O 1.446191 0.000000 13 O 1.446657 2.490843 0.000000 14 C 1.779496 2.639495 2.638833 0.000000 15 H 2.428477 2.706523 3.417255 1.109648 0.000000 16 H 2.427604 3.417146 2.703609 1.110247 1.750363 17 C 1.779496 2.639495 2.638833 2.699001 3.483361 18 H 2.428477 2.706523 3.417255 3.483361 4.039451 19 H 2.427604 3.417146 2.703609 3.482364 4.400972 16 17 18 19 16 H 0.000000 17 C 3.482364 0.000000 18 H 4.400972 1.109648 0.000000 19 H 4.036386 1.110247 1.750363 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 -0.698652 -0.709604 0.000592 2 6 0 -0.698652 0.709604 0.000592 3 6 0 -1.903605 1.408966 0.000553 4 6 0 -3.112305 0.697890 -0.000457 5 6 0 -3.112305 -0.697890 -0.000457 6 6 0 -1.903605 -1.408966 0.000553 7 1 0 -1.908956 2.497379 0.001613 8 1 0 -4.055821 1.242506 -0.001339 9 1 0 -4.055821 -1.242506 -0.001339 10 1 0 -1.908956 -2.497379 0.001613 11 16 0 1.807490 0.000000 0.000139 12 8 0 2.544583 0.000000 1.244390 13 8 0 2.541541 0.000000 -1.246450 14 6 0 0.647552 1.349501 0.000584 15 1 0 0.781241 2.019725 0.874795 16 1 0 0.781188 2.018193 -0.875567 17 6 0 0.647552 -1.349501 0.000584 18 1 0 0.781241 -2.019725 0.874795 19 1 0 0.781188 -2.018193 -0.875567 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275505 0.6758378 0.5999867 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 340.9540711743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic product minimum pm6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000397 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101644664066 A.U. after 12 cycles NFock= 11 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 0.000000972 -0.000014450 0.000029150 2 6 0.000001035 0.000014409 0.000029169 3 6 0.000006022 -0.000002996 0.000014707 4 6 -0.000002261 -0.000003676 -0.000005367 5 6 -0.000002201 0.000003718 -0.000005368 6 6 0.000006067 0.000002973 0.000014708 7 1 -0.000003596 -0.000000544 -0.000030492 8 1 0.000002426 0.000000384 0.000013090 9 1 0.000002399 -0.000000401 0.000013088 10 1 -0.000003590 0.000000575 -0.000030489 11 16 -0.000017236 0.000000049 -0.000291973 12 8 -0.000048126 -0.000000031 0.000174050 13 8 0.000057865 -0.000000027 0.000131714 14 6 -0.000016042 -0.000012758 -0.000217489 15 1 -0.000013147 -0.000027398 0.000092137 16 1 0.000029291 0.000037854 0.000097355 17 6 -0.000016018 0.000012857 -0.000217483 18 1 -0.000013152 0.000027363 0.000092139 19 1 0.000029291 -0.000037900 0.000097354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291973 RMS 0.000070292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177473 RMS 0.000030877 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.00D-06 DEPred=-4.47D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 7.14D-02 DXNew= 8.4853D-01 2.1431D-01 Trust test= 1.57D+00 RLast= 7.14D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00117 0.01194 0.01443 0.01624 0.01985 Eigenvalues --- 0.02100 0.02104 0.02115 0.02135 0.02586 Eigenvalues --- 0.03175 0.04011 0.05812 0.05988 0.06403 Eigenvalues --- 0.08107 0.08576 0.08616 0.09199 0.09342 Eigenvalues --- 0.10501 0.13499 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23227 0.24062 Eigenvalues --- 0.24653 0.27388 0.27464 0.32145 0.32577 Eigenvalues --- 0.32602 0.32617 0.33078 0.33633 0.34877 Eigenvalues --- 0.34878 0.34996 0.34996 0.38727 0.41783 Eigenvalues --- 0.44112 0.45685 0.46113 0.46659 0.97480 Eigenvalues --- 0.98190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.11563554D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48317 -0.71764 0.09026 0.42625 -0.28204 Iteration 1 RMS(Cart)= 0.00077444 RMS(Int)= 0.00000432 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68192 -0.00001 -0.00001 -0.00003 -0.00004 2.68188 R2 2.63277 0.00000 0.00000 0.00001 0.00002 2.63279 R3 2.81673 0.00000 0.00002 0.00000 0.00001 2.81674 R4 2.63277 0.00000 0.00000 0.00001 0.00002 2.63279 R5 2.81673 0.00000 0.00002 0.00000 0.00001 2.81674 R6 2.65006 0.00000 -0.00001 0.00001 0.00000 2.65005 R7 2.05683 0.00000 0.00000 0.00001 0.00000 2.05683 R8 2.63764 0.00000 0.00001 0.00001 0.00001 2.63765 R9 2.05870 0.00000 0.00001 0.00000 0.00001 2.05871 R10 2.65006 0.00000 -0.00001 0.00001 0.00000 2.65005 R11 2.05870 0.00000 0.00001 0.00000 0.00001 2.05871 R12 2.05683 0.00000 0.00000 0.00001 0.00000 2.05683 R13 2.73291 0.00018 0.00013 0.00016 0.00029 2.73319 R14 2.73379 -0.00014 -0.00006 -0.00016 -0.00022 2.73357 R15 3.36276 0.00000 0.00004 -0.00001 0.00003 3.36279 R16 3.36276 0.00000 0.00004 -0.00001 0.00003 3.36279 R17 2.09693 0.00009 0.00047 0.00002 0.00048 2.09741 R18 2.09806 -0.00010 -0.00051 -0.00004 -0.00054 2.09752 R19 2.09693 0.00009 0.00047 0.00002 0.00048 2.09741 R20 2.09806 -0.00010 -0.00051 -0.00004 -0.00054 2.09752 A1 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A2 2.01452 0.00000 0.00002 -0.00002 0.00001 2.01453 A3 2.17199 0.00000 -0.00002 0.00001 -0.00002 2.17197 A4 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A5 2.01452 0.00000 0.00002 -0.00002 0.00001 2.01453 A6 2.17199 0.00000 -0.00002 0.00001 -0.00002 2.17197 A7 2.08393 0.00000 0.00000 -0.00001 -0.00001 2.08393 A8 2.10160 0.00000 -0.00001 0.00000 -0.00001 2.10159 A9 2.09765 0.00000 0.00001 0.00001 0.00001 2.09767 A10 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A11 2.08632 0.00000 0.00000 0.00001 0.00001 2.08633 A12 2.09430 0.00000 0.00000 -0.00001 -0.00001 2.09429 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09430 0.00000 0.00000 -0.00001 -0.00001 2.09429 A15 2.08632 0.00000 0.00000 0.00001 0.00001 2.08633 A16 2.08393 0.00000 0.00000 -0.00001 -0.00001 2.08393 A17 2.10160 0.00000 -0.00001 0.00000 -0.00001 2.10159 A18 2.09765 0.00000 0.00001 0.00001 0.00001 2.09767 A19 2.07460 0.00000 0.00004 0.00001 0.00005 2.07465 A20 1.90923 -0.00001 -0.00058 0.00012 -0.00047 1.90876 A21 1.90923 -0.00001 -0.00058 0.00012 -0.00047 1.90876 A22 1.90812 0.00001 0.00055 -0.00010 0.00044 1.90856 A23 1.90812 0.00001 0.00055 -0.00010 0.00044 1.90856 A24 1.72159 0.00000 0.00003 -0.00006 -0.00001 1.72158 A25 1.83708 0.00000 -0.00007 0.00005 0.00000 1.83707 A26 1.94777 -0.00001 -0.00052 0.00001 -0.00052 1.94725 A27 1.94688 0.00001 0.00053 -0.00002 0.00051 1.94739 A28 1.96028 -0.00002 -0.00044 -0.00033 -0.00077 1.95951 A29 1.95854 0.00002 0.00047 0.00028 0.00075 1.95928 A30 1.81670 0.00000 0.00004 0.00000 0.00004 1.81674 A31 1.83708 0.00000 -0.00007 0.00005 0.00000 1.83707 A32 1.94777 -0.00001 -0.00052 0.00001 -0.00052 1.94725 A33 1.94688 0.00001 0.00053 -0.00002 0.00051 1.94738 A34 1.96028 -0.00002 -0.00044 -0.00033 -0.00077 1.95951 A35 1.95854 0.00002 0.00047 0.00028 0.00075 1.95928 A36 1.81670 0.00000 0.00004 0.00000 0.00004 1.81674 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14155 -0.00001 -0.00040 0.00030 -0.00009 3.14154 D3 3.14155 0.00001 0.00040 -0.00030 0.00009 -3.14154 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00079 -0.00001 -0.00058 -0.00019 -0.00077 0.00002 D6 -3.14046 -0.00001 -0.00084 -0.00027 -0.00111 -3.14157 D7 -3.14076 -0.00002 -0.00102 0.00014 -0.00088 3.14155 D8 0.00117 -0.00002 -0.00127 0.00006 -0.00121 -0.00004 D9 -0.00026 0.00001 0.00007 0.00016 0.00023 -0.00002 D10 2.13067 -0.00003 -0.00081 -0.00020 -0.00101 2.12966 D11 -2.12855 -0.00002 -0.00076 -0.00020 -0.00096 -2.12951 D12 3.14130 0.00001 0.00048 -0.00015 0.00033 -3.14156 D13 -1.01097 -0.00002 -0.00040 -0.00051 -0.00091 -1.01187 D14 1.01300 -0.00002 -0.00034 -0.00052 -0.00086 1.01214 D15 -0.00079 0.00001 0.00058 0.00019 0.00077 -0.00002 D16 3.14046 0.00001 0.00084 0.00027 0.00111 3.14157 D17 3.14076 0.00002 0.00102 -0.00014 0.00088 -3.14155 D18 -0.00117 0.00002 0.00127 -0.00006 0.00121 0.00004 D19 0.00026 -0.00001 -0.00007 -0.00016 -0.00023 0.00002 D20 -2.13067 0.00003 0.00081 0.00020 0.00101 -2.12966 D21 2.12855 0.00002 0.00076 0.00020 0.00096 2.12951 D22 -3.14130 -0.00001 -0.00048 0.00015 -0.00033 3.14156 D23 1.01097 0.00002 0.00040 0.00051 0.00091 1.01187 D24 -1.01300 0.00002 0.00034 0.00052 0.00086 -1.01214 D25 0.00080 -0.00001 -0.00058 -0.00019 -0.00078 0.00002 D26 -3.14070 -0.00001 -0.00080 0.00000 -0.00080 -3.14149 D27 -3.14046 -0.00001 -0.00084 -0.00027 -0.00111 -3.14157 D28 0.00123 -0.00001 -0.00105 -0.00008 -0.00113 0.00010 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14149 0.00000 -0.00022 0.00020 -0.00002 -3.14151 D31 3.14149 0.00000 0.00022 -0.00020 0.00002 3.14151 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00080 0.00001 0.00058 0.00019 0.00078 -0.00002 D34 3.14046 0.00001 0.00084 0.00027 0.00111 3.14157 D35 3.14070 0.00001 0.00080 0.00000 0.00080 3.14149 D36 -0.00123 0.00001 0.00105 0.00008 0.00113 -0.00010 D37 -1.99305 0.00003 0.00092 0.00008 0.00100 -1.99206 D38 0.12975 0.00001 -0.00002 -0.00005 -0.00008 0.12967 D39 2.16941 0.00001 0.00005 -0.00009 -0.00005 2.16936 D40 1.99076 0.00003 0.00089 0.00006 0.00095 1.99171 D41 -2.16962 0.00000 -0.00005 -0.00008 -0.00013 -2.16975 D42 -0.12996 0.00000 0.00002 -0.00011 -0.00010 -0.13006 D43 -0.00035 0.00001 0.00009 0.00023 0.00032 -0.00003 D44 2.12245 -0.00002 -0.00085 0.00009 -0.00076 2.12169 D45 -2.12107 -0.00002 -0.00078 0.00006 -0.00072 -2.12180 D46 1.99305 -0.00003 -0.00092 -0.00008 -0.00100 1.99206 D47 -0.12975 -0.00001 0.00002 0.00005 0.00008 -0.12967 D48 -2.16941 -0.00001 -0.00005 0.00009 0.00005 -2.16936 D49 -1.99076 -0.00003 -0.00089 -0.00006 -0.00095 -1.99171 D50 2.16962 0.00000 0.00005 0.00008 0.00013 2.16975 D51 0.12996 0.00000 -0.00002 0.00011 0.00010 0.13006 D52 0.00035 -0.00001 -0.00009 -0.00023 -0.00032 0.00003 D53 -2.12245 0.00002 0.00085 -0.00009 0.00076 -2.12169 D54 2.12107 0.00002 0.00078 -0.00006 0.00072 2.12180 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002861 0.001800 NO RMS Displacement 0.000774 0.001200 YES Predicted change in Energy=-3.213061D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745131 0.709595 -0.082043 2 6 0 0.745099 -0.709592 -0.082358 3 6 0 1.946263 -1.408971 -0.177823 4 6 0 3.151189 -0.697904 -0.273296 5 6 0 3.151220 0.697883 -0.272985 6 6 0 1.946327 1.408962 -0.177197 7 1 0 1.951558 -2.497386 -0.178466 8 1 0 4.091737 -1.242515 -0.348141 9 1 0 4.091794 1.242485 -0.347588 10 1 0 1.951670 2.497377 -0.177355 11 16 0 -1.753185 0.000014 0.116129 12 8 0 -2.388065 -0.000261 1.415681 13 8 0 -2.584826 0.000296 -1.067448 14 6 0 -0.596896 -1.349497 0.024056 15 1 0 -0.660778 -2.019150 0.906876 16 1 0 -0.799526 -2.018708 -0.837980 17 6 0 -0.596835 1.349513 0.024656 18 1 0 -0.660687 2.018776 0.907774 19 1 0 -0.799435 2.019116 -0.837082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419188 0.000000 3 C 2.437256 1.393213 0.000000 4 C 2.794055 2.413683 1.402347 0.000000 5 C 2.413683 2.794055 2.428952 1.395786 0.000000 6 C 1.393213 2.437256 2.817934 2.428952 1.402347 7 H 3.427753 2.158932 1.088428 2.164774 3.414362 8 H 3.883468 3.399212 2.158651 1.089420 2.157630 9 H 3.399212 3.883468 3.415017 2.157630 1.089420 10 H 2.158932 3.427753 3.906352 3.414362 2.164773 11 S 2.604680 2.604680 3.969580 4.969066 4.969066 12 O 3.544571 3.544571 4.828056 5.832896 5.832896 13 O 3.544395 3.544395 4.827860 5.832668 5.832668 14 C 2.460112 1.490554 2.551853 3.815905 4.281165 15 H 3.224994 2.161022 2.888868 4.203521 4.827595 16 H 3.225065 2.161160 2.889108 4.203753 4.827782 17 C 1.490554 2.460112 3.757337 4.281165 3.815905 18 H 2.161022 3.224995 4.441190 4.827595 4.203521 19 H 2.161160 3.225065 4.441314 4.827782 4.203753 6 7 8 9 10 6 C 0.000000 7 H 3.906352 0.000000 8 H 3.415017 2.486737 0.000000 9 H 2.158651 4.312291 2.485001 0.000000 10 H 1.088428 4.994763 4.312291 2.486737 0.000000 11 S 3.969580 4.477601 5.993542 5.993542 4.477601 12 O 4.828056 5.254452 6.829502 6.829502 5.254451 13 O 4.827860 5.254282 6.829237 6.829237 5.254282 14 C 3.757337 2.802371 4.704600 5.370317 4.618896 15 H 4.441190 2.868968 4.976408 5.899058 5.329114 16 H 4.441314 2.869243 4.976633 5.899227 5.329215 17 C 2.551853 4.618896 5.370317 4.704600 2.802371 18 H 2.888868 5.329114 5.899058 4.976408 2.868968 19 H 2.889108 5.329215 5.899226 4.976633 2.869243 11 12 13 14 15 11 S 0.000000 12 O 1.446343 0.000000 13 O 1.446541 2.490912 0.000000 14 C 1.779511 2.639193 2.639163 0.000000 15 H 2.428097 2.705238 3.417319 1.109904 0.000000 16 H 2.427967 3.417100 2.704871 1.109959 1.750364 17 C 1.779511 2.639193 2.639163 2.699010 3.482856 18 H 2.428097 2.705238 3.417319 3.482856 4.037926 19 H 2.427967 3.417100 2.704870 3.482834 4.400933 16 17 18 19 16 H 0.000000 17 C 3.482834 0.000000 18 H 4.400933 1.109904 0.000000 19 H 4.037824 1.109959 1.750364 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 -0.698654 -0.709594 0.000000 2 6 0 -0.698654 0.709594 0.000000 3 6 0 -1.903610 1.408967 0.000013 4 6 0 -3.112308 0.697893 0.000001 5 6 0 -3.112308 -0.697893 0.000001 6 6 0 -1.903610 -1.408967 0.000013 7 1 0 -1.908944 2.497382 0.000034 8 1 0 -4.055833 1.242500 -0.000083 9 1 0 -4.055833 -1.242500 -0.000082 10 1 0 -1.908944 -2.497382 0.000035 11 16 0 1.807506 0.000000 0.000071 12 8 0 2.543201 0.000000 1.245327 13 8 0 2.542909 0.000000 -1.245586 14 6 0 0.647551 1.349505 0.000062 15 1 0 0.781068 2.018963 0.875211 16 1 0 0.781348 2.018912 -0.875153 17 6 0 0.647551 -1.349505 0.000061 18 1 0 0.781068 -2.018963 0.875210 19 1 0 0.781348 -2.018912 -0.875153 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275186 0.6758338 0.5999858 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 340.9535914700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic product minimum pm6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101645179120 A.U. after 11 cycles NFock= 10 Conv=0.41D-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 -0.000001277 0.000000216 -0.000001911 2 6 -0.000001293 -0.000000198 -0.000001913 3 6 0.000004740 -0.000000212 0.000000157 4 6 -0.000003425 -0.000004587 -0.000005024 5 6 -0.000003431 0.000004575 -0.000005023 6 6 0.000004709 0.000000208 0.000000157 7 1 -0.000000346 0.000000330 -0.000000810 8 1 -0.000000251 0.000000499 0.000003361 9 1 -0.000000242 -0.000000498 0.000003359 10 1 -0.000000351 -0.000000334 -0.000000811 11 16 -0.000007373 0.000000049 -0.000146580 12 8 -0.000031534 -0.000000025 0.000070620 13 8 0.000039813 -0.000000023 0.000071068 14 6 -0.000000642 0.000001462 -0.000010064 15 1 -0.000008129 -0.000006204 0.000009709 16 1 0.000008899 0.000005539 0.000007031 17 6 -0.000000629 -0.000001465 -0.000010067 18 1 -0.000008131 0.000006203 0.000009717 19 1 0.000008895 -0.000005536 0.000007023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146580 RMS 0.000024878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081038 RMS 0.000011085 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.15D-07 DEPred=-3.21D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 5.88D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00106 0.01194 0.01438 0.01624 0.01739 Eigenvalues --- 0.02100 0.02104 0.02131 0.02135 0.02615 Eigenvalues --- 0.03176 0.03837 0.05812 0.05988 0.06327 Eigenvalues --- 0.08107 0.08576 0.08615 0.09199 0.09343 Eigenvalues --- 0.10532 0.13498 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22540 0.23229 0.24062 Eigenvalues --- 0.24653 0.27388 0.27463 0.30560 0.32145 Eigenvalues --- 0.32602 0.32617 0.32630 0.33081 0.34877 Eigenvalues --- 0.34879 0.34996 0.34996 0.38726 0.41783 Eigenvalues --- 0.44111 0.45689 0.46113 0.46656 0.92307 Eigenvalues --- 0.97544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.62404715D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18755 -0.20168 -0.00440 0.03177 -0.01324 Iteration 1 RMS(Cart)= 0.00008297 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68188 0.00000 -0.00001 0.00001 0.00000 2.68188 R2 2.63279 0.00000 0.00000 0.00000 0.00000 2.63279 R3 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R4 2.63279 0.00000 0.00000 0.00000 0.00000 2.63279 R5 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R6 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63765 0.00000 0.00000 0.00000 0.00001 2.63766 R9 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R10 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R11 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 2.73319 0.00008 0.00005 0.00006 0.00011 2.73330 R14 2.73357 -0.00008 -0.00004 -0.00007 -0.00011 2.73345 R15 3.36279 0.00000 0.00000 -0.00001 0.00000 3.36279 R16 3.36279 0.00000 0.00000 -0.00001 0.00000 3.36279 R17 2.09741 0.00001 0.00007 0.00000 0.00007 2.09748 R18 2.09752 -0.00001 -0.00009 0.00002 -0.00007 2.09745 R19 2.09741 0.00001 0.00007 0.00000 0.00007 2.09748 R20 2.09752 -0.00001 -0.00009 0.00002 -0.00007 2.09745 A1 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A2 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A3 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A4 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A5 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A6 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A7 2.08393 0.00000 0.00000 0.00000 0.00000 2.08392 A8 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A9 2.09767 0.00000 0.00000 0.00000 0.00001 2.09767 A10 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A11 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A12 2.09429 0.00000 0.00000 0.00000 0.00000 2.09428 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09429 0.00000 0.00000 0.00000 0.00000 2.09428 A15 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A16 2.08393 0.00000 0.00000 0.00000 0.00000 2.08392 A17 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A18 2.09767 0.00000 0.00000 0.00000 0.00001 2.09767 A19 2.07465 0.00000 0.00001 -0.00003 -0.00002 2.07463 A20 1.90876 0.00000 -0.00003 -0.00004 -0.00007 1.90869 A21 1.90876 0.00000 -0.00003 -0.00004 -0.00007 1.90869 A22 1.90856 0.00000 0.00003 0.00005 0.00008 1.90865 A23 1.90856 0.00000 0.00003 0.00005 0.00008 1.90865 A24 1.72158 0.00000 0.00000 0.00001 0.00000 1.72158 A25 1.83707 0.00000 0.00001 -0.00001 0.00000 1.83707 A26 1.94725 0.00000 -0.00001 0.00005 0.00004 1.94729 A27 1.94739 0.00000 0.00000 -0.00004 -0.00004 1.94735 A28 1.95951 0.00000 -0.00008 -0.00002 -0.00010 1.95941 A29 1.95928 0.00000 0.00007 0.00002 0.00010 1.95938 A30 1.81674 0.00000 0.00000 0.00000 0.00000 1.81674 A31 1.83707 0.00000 0.00001 -0.00001 0.00000 1.83707 A32 1.94725 0.00000 -0.00001 0.00005 0.00004 1.94729 A33 1.94738 0.00000 0.00000 -0.00004 -0.00004 1.94735 A34 1.95951 0.00000 -0.00008 -0.00002 -0.00010 1.95941 A35 1.95928 0.00000 0.00007 0.00002 0.00010 1.95938 A36 1.81674 0.00000 0.00000 0.00000 0.00000 1.81674 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14154 0.00000 0.00011 -0.00008 0.00003 3.14157 D3 -3.14154 0.00000 -0.00011 0.00008 -0.00003 -3.14157 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00002 0.00000 -0.00013 0.00009 -0.00005 -0.00003 D6 -3.14157 0.00000 -0.00016 0.00009 -0.00007 3.14155 D7 3.14155 0.00000 -0.00001 0.00000 -0.00002 3.14154 D8 -0.00004 0.00000 -0.00004 0.00000 -0.00004 -0.00008 D9 -0.00002 0.00000 0.00010 -0.00006 0.00004 0.00001 D10 2.12966 0.00000 0.00000 -0.00006 -0.00006 2.12960 D11 -2.12951 0.00000 0.00000 -0.00006 -0.00006 -2.12957 D12 -3.14156 0.00000 -0.00002 0.00002 0.00001 -3.14155 D13 -1.01187 0.00000 -0.00011 0.00002 -0.00009 -1.01197 D14 1.01214 0.00000 -0.00011 0.00003 -0.00009 1.01205 D15 -0.00002 0.00000 0.00013 -0.00009 0.00005 0.00003 D16 3.14157 0.00000 0.00016 -0.00009 0.00007 -3.14155 D17 -3.14155 0.00000 0.00001 0.00000 0.00002 -3.14154 D18 0.00004 0.00000 0.00004 0.00000 0.00004 0.00008 D19 0.00002 0.00000 -0.00010 0.00006 -0.00004 -0.00001 D20 -2.12966 0.00000 0.00000 0.00006 0.00006 -2.12960 D21 2.12951 0.00000 0.00000 0.00006 0.00006 2.12957 D22 3.14156 0.00000 0.00002 -0.00002 -0.00001 3.14155 D23 1.01187 0.00000 0.00011 -0.00002 0.00009 1.01197 D24 -1.01214 0.00000 0.00011 -0.00003 0.00009 -1.01205 D25 0.00002 0.00000 -0.00013 0.00009 -0.00005 -0.00003 D26 -3.14149 0.00000 -0.00016 0.00000 -0.00016 3.14153 D27 -3.14157 0.00000 -0.00016 0.00009 -0.00007 3.14155 D28 0.00010 0.00000 -0.00018 0.00000 -0.00018 -0.00008 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14151 0.00000 -0.00002 -0.00009 -0.00011 3.14156 D31 3.14151 0.00000 0.00002 0.00009 0.00011 -3.14156 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00002 0.00000 0.00013 -0.00009 0.00005 0.00003 D34 3.14157 0.00000 0.00016 -0.00009 0.00007 -3.14155 D35 3.14149 0.00000 0.00016 0.00000 0.00016 -3.14153 D36 -0.00010 0.00000 0.00018 0.00000 0.00018 0.00008 D37 -1.99206 0.00000 0.00018 -0.00004 0.00015 -1.99191 D38 0.12967 0.00000 0.00013 0.00001 0.00014 0.12981 D39 2.16936 0.00000 0.00013 0.00001 0.00014 2.16951 D40 1.99171 0.00000 0.00018 -0.00001 0.00017 1.99187 D41 -2.16975 0.00000 0.00013 0.00003 0.00016 -2.16959 D42 -0.13006 0.00000 0.00013 0.00004 0.00016 -0.12990 D43 -0.00003 0.00000 0.00013 -0.00008 0.00005 0.00002 D44 2.12169 0.00000 0.00008 -0.00004 0.00004 2.12174 D45 -2.12180 0.00000 0.00008 -0.00004 0.00005 -2.12175 D46 1.99206 0.00000 -0.00018 0.00004 -0.00015 1.99191 D47 -0.12967 0.00000 -0.00013 -0.00001 -0.00014 -0.12981 D48 -2.16936 0.00000 -0.00013 -0.00001 -0.00014 -2.16951 D49 -1.99171 0.00000 -0.00018 0.00001 -0.00017 -1.99187 D50 2.16975 0.00000 -0.00013 -0.00003 -0.00016 2.16959 D51 0.13006 0.00000 -0.00013 -0.00004 -0.00016 0.12990 D52 0.00003 0.00000 -0.00013 0.00008 -0.00005 -0.00002 D53 -2.12169 0.00000 -0.00008 0.00004 -0.00004 -2.12174 D54 2.12180 0.00000 -0.00008 0.00004 -0.00005 2.12175 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000318 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-1.421522D-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(1,17) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,14) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0884 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4463 -DE/DX = 0.0001 ! ! R14 R(11,13) 1.4465 -DE/DX = -0.0001 ! ! R15 R(11,14) 1.7795 -DE/DX = 0.0 ! ! R16 R(11,17) 1.7795 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1099 -DE/DX = 0.0 ! ! R18 R(14,16) 1.11 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1099 -DE/DX = 0.0 ! ! R20 R(17,19) 1.11 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1315 -DE/DX = 0.0 ! ! A2 A(2,1,17) 115.4238 -DE/DX = 0.0 ! ! A3 A(6,1,17) 124.4447 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1315 -DE/DX = 0.0 ! ! A5 A(1,2,14) 115.4238 -DE/DX = 0.0 ! ! A6 A(3,2,14) 124.4447 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4004 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.4122 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.1874 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4682 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.5381 -DE/DX = 0.0 ! ! A12 A(5,4,8) 119.9938 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4682 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.9938 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.5381 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4004 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.4122 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.1874 -DE/DX = 0.0 ! ! A19 A(12,11,13) 118.869 -DE/DX = 0.0 ! ! A20 A(12,11,14) 109.364 -DE/DX = 0.0 ! ! A21 A(12,11,17) 109.364 -DE/DX = 0.0 ! ! A22 A(13,11,14) 109.3527 -DE/DX = 0.0 ! ! A23 A(13,11,17) 109.3527 -DE/DX = 0.0 ! ! A24 A(14,11,17) 98.6392 -DE/DX = 0.0 ! ! A25 A(2,14,11) 105.2566 -DE/DX = 0.0 ! ! A26 A(2,14,15) 111.5692 -DE/DX = 0.0 ! ! A27 A(2,14,16) 111.5769 -DE/DX = 0.0 ! ! A28 A(11,14,15) 112.2717 -DE/DX = 0.0 ! ! A29 A(11,14,16) 112.2587 -DE/DX = 0.0 ! ! A30 A(15,14,16) 104.0913 -DE/DX = 0.0 ! ! A31 A(1,17,11) 105.2566 -DE/DX = 0.0 ! ! A32 A(1,17,18) 111.5692 -DE/DX = 0.0 ! ! A33 A(1,17,19) 111.5769 -DE/DX = 0.0 ! ! A34 A(11,17,18) 112.2717 -DE/DX = 0.0 ! ! A35 A(11,17,19) 112.2587 -DE/DX = 0.0 ! ! A36 A(18,17,19) 104.0913 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 179.9968 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -179.9968 -DE/DX = 0.0 ! ! D4 D(17,1,2,14) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0012 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 180.0013 -DE/DX = 0.0 ! ! D7 D(17,1,6,5) 179.9977 -DE/DX = 0.0 ! ! D8 D(17,1,6,10) -0.0022 -DE/DX = 0.0 ! ! D9 D(2,1,17,11) -0.0014 -DE/DX = 0.0 ! ! D10 D(2,1,17,18) 122.0206 -DE/DX = 0.0 ! ! D11 D(2,1,17,19) -122.0121 -DE/DX = 0.0 ! ! D12 D(6,1,17,11) -179.9981 -DE/DX = 0.0 ! ! D13 D(6,1,17,18) -57.976 -DE/DX = 0.0 ! ! D14 D(6,1,17,19) 57.9912 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -0.0012 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -180.0013 -DE/DX = 0.0 ! ! D17 D(14,2,3,4) -179.9977 -DE/DX = 0.0 ! ! D18 D(14,2,3,7) 0.0022 -DE/DX = 0.0 ! ! D19 D(1,2,14,11) 0.0014 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) -122.0206 -DE/DX = 0.0 ! ! D21 D(1,2,14,16) 122.0121 -DE/DX = 0.0 ! ! D22 D(3,2,14,11) 179.9981 -DE/DX = 0.0 ! ! D23 D(3,2,14,15) 57.976 -DE/DX = 0.0 ! ! D24 D(3,2,14,16) -57.9912 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0012 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) 180.0056 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 180.0013 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) 0.0058 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 180.0045 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) -180.0045 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0012 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -180.0013 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -180.0056 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.0058 -DE/DX = 0.0 ! ! D37 D(12,11,14,2) -114.1365 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 7.4295 -DE/DX = 0.0 ! ! D39 D(12,11,14,16) 124.2954 -DE/DX = 0.0 ! ! D40 D(13,11,14,2) 114.1164 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) -124.3176 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) -7.4517 -DE/DX = 0.0 ! ! D43 D(17,11,14,2) -0.002 -DE/DX = 0.0 ! ! D44 D(17,11,14,15) 121.5641 -DE/DX = 0.0 ! ! D45 D(17,11,14,16) -121.5701 -DE/DX = 0.0 ! ! D46 D(12,11,17,1) 114.1365 -DE/DX = 0.0 ! ! D47 D(12,11,17,18) -7.4295 -DE/DX = 0.0 ! ! D48 D(12,11,17,19) -124.2954 -DE/DX = 0.0 ! ! D49 D(13,11,17,1) -114.1164 -DE/DX = 0.0 ! ! D50 D(13,11,17,18) 124.3176 -DE/DX = 0.0 ! ! D51 D(13,11,17,19) 7.4517 -DE/DX = 0.0 ! ! D52 D(14,11,17,1) 0.002 -DE/DX = 0.0 ! ! D53 D(14,11,17,18) -121.5641 -DE/DX = 0.0 ! ! D54 D(14,11,17,19) 121.5701 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745131 0.709595 -0.082043 2 6 0 0.745099 -0.709592 -0.082358 3 6 0 1.946263 -1.408971 -0.177823 4 6 0 3.151189 -0.697904 -0.273296 5 6 0 3.151220 0.697883 -0.272985 6 6 0 1.946327 1.408962 -0.177197 7 1 0 1.951558 -2.497386 -0.178466 8 1 0 4.091737 -1.242515 -0.348141 9 1 0 4.091794 1.242485 -0.347588 10 1 0 1.951670 2.497377 -0.177355 11 16 0 -1.753185 0.000014 0.116129 12 8 0 -2.388065 -0.000261 1.415681 13 8 0 -2.584826 0.000296 -1.067448 14 6 0 -0.596896 -1.349497 0.024056 15 1 0 -0.660778 -2.019150 0.906876 16 1 0 -0.799526 -2.018708 -0.837980 17 6 0 -0.596835 1.349513 0.024656 18 1 0 -0.660687 2.018776 0.907774 19 1 0 -0.799435 2.019116 -0.837082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419188 0.000000 3 C 2.437256 1.393213 0.000000 4 C 2.794055 2.413683 1.402347 0.000000 5 C 2.413683 2.794055 2.428952 1.395786 0.000000 6 C 1.393213 2.437256 2.817934 2.428952 1.402347 7 H 3.427753 2.158932 1.088428 2.164774 3.414362 8 H 3.883468 3.399212 2.158651 1.089420 2.157630 9 H 3.399212 3.883468 3.415017 2.157630 1.089420 10 H 2.158932 3.427753 3.906352 3.414362 2.164773 11 S 2.604680 2.604680 3.969580 4.969066 4.969066 12 O 3.544571 3.544571 4.828056 5.832896 5.832896 13 O 3.544395 3.544395 4.827860 5.832668 5.832668 14 C 2.460112 1.490554 2.551853 3.815905 4.281165 15 H 3.224994 2.161022 2.888868 4.203521 4.827595 16 H 3.225065 2.161160 2.889108 4.203753 4.827782 17 C 1.490554 2.460112 3.757337 4.281165 3.815905 18 H 2.161022 3.224995 4.441190 4.827595 4.203521 19 H 2.161160 3.225065 4.441314 4.827782 4.203753 6 7 8 9 10 6 C 0.000000 7 H 3.906352 0.000000 8 H 3.415017 2.486737 0.000000 9 H 2.158651 4.312291 2.485001 0.000000 10 H 1.088428 4.994763 4.312291 2.486737 0.000000 11 S 3.969580 4.477601 5.993542 5.993542 4.477601 12 O 4.828056 5.254452 6.829502 6.829502 5.254451 13 O 4.827860 5.254282 6.829237 6.829237 5.254282 14 C 3.757337 2.802371 4.704600 5.370317 4.618896 15 H 4.441190 2.868968 4.976408 5.899058 5.329114 16 H 4.441314 2.869243 4.976633 5.899227 5.329215 17 C 2.551853 4.618896 5.370317 4.704600 2.802371 18 H 2.888868 5.329114 5.899058 4.976408 2.868968 19 H 2.889108 5.329215 5.899226 4.976633 2.869243 11 12 13 14 15 11 S 0.000000 12 O 1.446343 0.000000 13 O 1.446541 2.490912 0.000000 14 C 1.779511 2.639193 2.639163 0.000000 15 H 2.428097 2.705238 3.417319 1.109904 0.000000 16 H 2.427967 3.417100 2.704871 1.109959 1.750364 17 C 1.779511 2.639193 2.639163 2.699010 3.482856 18 H 2.428097 2.705238 3.417319 3.482856 4.037926 19 H 2.427967 3.417100 2.704870 3.482834 4.400933 16 17 18 19 16 H 0.000000 17 C 3.482834 0.000000 18 H 4.400933 1.109904 0.000000 19 H 4.037824 1.109959 1.750364 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 -0.698654 -0.709594 0.000000 2 6 0 -0.698654 0.709594 0.000000 3 6 0 -1.903610 1.408967 0.000013 4 6 0 -3.112308 0.697893 0.000001 5 6 0 -3.112308 -0.697893 0.000001 6 6 0 -1.903610 -1.408967 0.000013 7 1 0 -1.908944 2.497382 0.000034 8 1 0 -4.055833 1.242500 -0.000083 9 1 0 -4.055833 -1.242500 -0.000082 10 1 0 -1.908944 -2.497382 0.000035 11 16 0 1.807506 0.000000 0.000071 12 8 0 2.543201 0.000000 1.245327 13 8 0 2.542909 0.000000 -1.245586 14 6 0 0.647551 1.349505 0.000062 15 1 0 0.781068 2.018963 0.875211 16 1 0 0.781348 2.018912 -0.875153 17 6 0 0.647551 -1.349505 0.000061 18 1 0 0.781068 -2.018963 0.875210 19 1 0 0.781348 -2.018912 -0.875153 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275186 0.6758338 0.5999858 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956972 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956972 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169651 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137211 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137211 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169651 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.842475 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848855 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848855 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.842475 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 3.555580 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924115 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.924259 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.797111 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772888 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772861 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.797111 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772888 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.772861 Mulliken charges: 1 1 C 0.043028 2 C 0.043028 3 C -0.169651 4 C -0.137211 5 C -0.137211 6 C -0.169651 7 H 0.157525 8 H 0.151145 9 H 0.151145 10 H 0.157525 11 S 2.444420 12 O -0.924115 13 O -0.924259 14 C -0.797111 15 H 0.227112 16 H 0.227139 17 C -0.797111 18 H 0.227112 19 H 0.227139 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043028 2 C 0.043028 3 C -0.012125 4 C 0.013934 5 C 0.013934 6 C -0.012125 11 S 2.444420 12 O -0.924115 13 O -0.924259 14 C -0.342860 17 C -0.342860 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5822 Y= 0.0000 Z= 0.0021 Tot= 5.5822 N-N= 3.409535914700D+02 E-N=-6.097491912904D+02 KE=-3.445633113014D+01 1|1| IMPERIAL COLLEGE-CHWS-137|FOpt|RPM6|ZDO|C8H8O2S1|RS5215|20-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,0.7451305511,0.7095951991,-0.0820428154|C,0.74509 85194,-0.7095924898,-0.0823583441|C,1.9462634585,-1.40897137,-0.177823 4905|C,3.1511886041,-0.6979035591,-0.2732959194|C,3.1512201234,0.69788 2627,-0.2729854899|C,1.9463270754,1.4089622766,-0.1771968652|H,1.95155 76672,-2.4973860689,-0.1784661253|H,4.0917374877,-1.2425154229,-0.3481 40846|H,4.0917935755,1.2424852699,-0.3475880974|H,1.9516704283,2.49737 69192,-0.1773554427|S,-1.7531847992,0.0000136324,0.116128536|O,-2.3880 645523,-0.0002608088,1.4156811086|O,-2.5848255138,0.0002955083,-1.0674 47931|C,-0.5968963244,-1.3494967842,0.0240564731|H,-0.6607783508,-2.01 91496734,0.9068761531|H,-0.7995261903,-2.0187080503,-0.8379796071|C,-0 .5968354317,1.3495126687,0.0246563622|H,-0.6606873033,2.0187760019,0.9 07773561|H,-0.7994350249,2.0191161164,-0.83708222||Version=EM64W-G09Re vD.01|State=1-A|HF=-0.1016452|RMSD=4.119e-009|RMSF=2.488e-005|Dipole=2 .1893791,-0.0000112,-0.1729312|PG=C01 [X(C8H8O2S1)]||@ A warm smile is the universal language of kindness. -- William Arthur Ward Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 20 19:11:51 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic product minimum pm6 opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7451305511,0.7095951991,-0.0820428154 C,0,0.7450985194,-0.7095924898,-0.0823583441 C,0,1.9462634585,-1.40897137,-0.1778234905 C,0,3.1511886041,-0.6979035591,-0.2732959194 C,0,3.1512201234,0.697882627,-0.2729854899 C,0,1.9463270754,1.4089622766,-0.1771968652 H,0,1.9515576672,-2.4973860689,-0.1784661253 H,0,4.0917374877,-1.2425154229,-0.348140846 H,0,4.0917935755,1.2424852699,-0.3475880974 H,0,1.9516704283,2.4973769192,-0.1773554427 S,0,-1.7531847992,0.0000136324,0.116128536 O,0,-2.3880645523,-0.0002608088,1.4156811086 O,0,-2.5848255138,0.0002955083,-1.067447931 C,0,-0.5968963244,-1.3494967842,0.0240564731 H,0,-0.6607783508,-2.0191496734,0.9068761531 H,0,-0.7995261903,-2.0187080503,-0.8379796071 C,0,-0.5968354317,1.3495126687,0.0246563622 H,0,-0.6606873033,2.0187760019,0.907773561 H,0,-0.7994350249,2.0191161164,-0.83708222 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(1,17) 1.4906 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.4906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4023 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0884 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3958 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4023 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4463 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4465 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.7795 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.7795 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.1099 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.11 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1099 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.11 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1315 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 115.4238 calculate D2E/DX2 analytically ! ! A3 A(6,1,17) 124.4447 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1315 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 115.4238 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 124.4447 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.4004 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.4122 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.1874 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4682 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 119.5381 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 119.9938 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4682 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.9938 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.5381 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.4004 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.4122 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.1874 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 118.869 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 109.364 calculate D2E/DX2 analytically ! ! A21 A(12,11,17) 109.364 calculate D2E/DX2 analytically ! ! A22 A(13,11,14) 109.3527 calculate D2E/DX2 analytically ! ! A23 A(13,11,17) 109.3527 calculate D2E/DX2 analytically ! ! A24 A(14,11,17) 98.6392 calculate D2E/DX2 analytically ! ! A25 A(2,14,11) 105.2566 calculate D2E/DX2 analytically ! ! A26 A(2,14,15) 111.5692 calculate D2E/DX2 analytically ! ! A27 A(2,14,16) 111.5769 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 112.2717 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 112.2587 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 104.0913 calculate D2E/DX2 analytically ! ! A31 A(1,17,11) 105.2566 calculate D2E/DX2 analytically ! ! A32 A(1,17,18) 111.5692 calculate D2E/DX2 analytically ! ! A33 A(1,17,19) 111.5769 calculate D2E/DX2 analytically ! ! A34 A(11,17,18) 112.2717 calculate D2E/DX2 analytically ! ! A35 A(11,17,19) 112.2587 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 104.0913 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 179.9968 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) -179.9968 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,14) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0012 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.9987 calculate D2E/DX2 analytically ! ! D7 D(17,1,6,5) 179.9977 calculate D2E/DX2 analytically ! ! D8 D(17,1,6,10) -0.0022 calculate D2E/DX2 analytically ! ! D9 D(2,1,17,11) -0.0014 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,18) 122.0206 calculate D2E/DX2 analytically ! ! D11 D(2,1,17,19) -122.0121 calculate D2E/DX2 analytically ! ! D12 D(6,1,17,11) -179.9981 calculate D2E/DX2 analytically ! ! D13 D(6,1,17,18) -57.976 calculate D2E/DX2 analytically ! ! D14 D(6,1,17,19) 57.9912 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -0.0012 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) 179.9987 calculate D2E/DX2 analytically ! ! D17 D(14,2,3,4) -179.9977 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,7) 0.0022 calculate D2E/DX2 analytically ! ! D19 D(1,2,14,11) 0.0014 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,15) -122.0206 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,16) 122.0121 calculate D2E/DX2 analytically ! ! D22 D(3,2,14,11) 179.9981 calculate D2E/DX2 analytically ! ! D23 D(3,2,14,15) 57.976 calculate D2E/DX2 analytically ! ! D24 D(3,2,14,16) -57.9912 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0012 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,8) -179.9944 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) -179.9987 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,8) 0.0058 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -179.9955 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.9955 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0012 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.9987 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.9944 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.0058 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,2) -114.1365 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) 7.4295 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,16) 124.2954 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,2) 114.1164 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,15) -124.3176 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,16) -7.4517 calculate D2E/DX2 analytically ! ! D43 D(17,11,14,2) -0.002 calculate D2E/DX2 analytically ! ! D44 D(17,11,14,15) 121.5641 calculate D2E/DX2 analytically ! ! D45 D(17,11,14,16) -121.5701 calculate D2E/DX2 analytically ! ! D46 D(12,11,17,1) 114.1365 calculate D2E/DX2 analytically ! ! D47 D(12,11,17,18) -7.4295 calculate D2E/DX2 analytically ! ! D48 D(12,11,17,19) -124.2954 calculate D2E/DX2 analytically ! ! D49 D(13,11,17,1) -114.1164 calculate D2E/DX2 analytically ! ! D50 D(13,11,17,18) 124.3176 calculate D2E/DX2 analytically ! ! D51 D(13,11,17,19) 7.4517 calculate D2E/DX2 analytically ! ! D52 D(14,11,17,1) 0.002 calculate D2E/DX2 analytically ! ! D53 D(14,11,17,18) -121.5641 calculate D2E/DX2 analytically ! ! D54 D(14,11,17,19) 121.5701 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 0.745131 0.709595 -0.082043 2 6 0 0.745099 -0.709592 -0.082358 3 6 0 1.946263 -1.408971 -0.177823 4 6 0 3.151189 -0.697904 -0.273296 5 6 0 3.151220 0.697883 -0.272985 6 6 0 1.946327 1.408962 -0.177197 7 1 0 1.951558 -2.497386 -0.178466 8 1 0 4.091737 -1.242515 -0.348141 9 1 0 4.091794 1.242485 -0.347588 10 1 0 1.951670 2.497377 -0.177355 11 16 0 -1.753185 0.000014 0.116129 12 8 0 -2.388065 -0.000261 1.415681 13 8 0 -2.584826 0.000296 -1.067448 14 6 0 -0.596896 -1.349497 0.024056 15 1 0 -0.660778 -2.019150 0.906876 16 1 0 -0.799526 -2.018708 -0.837980 17 6 0 -0.596835 1.349513 0.024656 18 1 0 -0.660687 2.018776 0.907774 19 1 0 -0.799435 2.019116 -0.837082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419188 0.000000 3 C 2.437256 1.393213 0.000000 4 C 2.794055 2.413683 1.402347 0.000000 5 C 2.413683 2.794055 2.428952 1.395786 0.000000 6 C 1.393213 2.437256 2.817934 2.428952 1.402347 7 H 3.427753 2.158932 1.088428 2.164774 3.414362 8 H 3.883468 3.399212 2.158651 1.089420 2.157630 9 H 3.399212 3.883468 3.415017 2.157630 1.089420 10 H 2.158932 3.427753 3.906352 3.414362 2.164773 11 S 2.604680 2.604680 3.969580 4.969066 4.969066 12 O 3.544571 3.544571 4.828056 5.832896 5.832896 13 O 3.544395 3.544395 4.827860 5.832668 5.832668 14 C 2.460112 1.490554 2.551853 3.815905 4.281165 15 H 3.224994 2.161022 2.888868 4.203521 4.827595 16 H 3.225065 2.161160 2.889108 4.203753 4.827782 17 C 1.490554 2.460112 3.757337 4.281165 3.815905 18 H 2.161022 3.224995 4.441190 4.827595 4.203521 19 H 2.161160 3.225065 4.441314 4.827782 4.203753 6 7 8 9 10 6 C 0.000000 7 H 3.906352 0.000000 8 H 3.415017 2.486737 0.000000 9 H 2.158651 4.312291 2.485001 0.000000 10 H 1.088428 4.994763 4.312291 2.486737 0.000000 11 S 3.969580 4.477601 5.993542 5.993542 4.477601 12 O 4.828056 5.254452 6.829502 6.829502 5.254451 13 O 4.827860 5.254282 6.829237 6.829237 5.254282 14 C 3.757337 2.802371 4.704600 5.370317 4.618896 15 H 4.441190 2.868968 4.976408 5.899058 5.329114 16 H 4.441314 2.869243 4.976633 5.899227 5.329215 17 C 2.551853 4.618896 5.370317 4.704600 2.802371 18 H 2.888868 5.329114 5.899058 4.976408 2.868968 19 H 2.889108 5.329215 5.899226 4.976633 2.869243 11 12 13 14 15 11 S 0.000000 12 O 1.446343 0.000000 13 O 1.446541 2.490912 0.000000 14 C 1.779511 2.639193 2.639163 0.000000 15 H 2.428097 2.705238 3.417319 1.109904 0.000000 16 H 2.427967 3.417100 2.704871 1.109959 1.750364 17 C 1.779511 2.639193 2.639163 2.699010 3.482856 18 H 2.428097 2.705238 3.417319 3.482856 4.037926 19 H 2.427967 3.417100 2.704870 3.482834 4.400933 16 17 18 19 16 H 0.000000 17 C 3.482834 0.000000 18 H 4.400933 1.109904 0.000000 19 H 4.037824 1.109959 1.750364 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 -0.698654 -0.709594 0.000000 2 6 0 -0.698654 0.709594 0.000000 3 6 0 -1.903610 1.408967 0.000013 4 6 0 -3.112308 0.697893 0.000001 5 6 0 -3.112308 -0.697893 0.000001 6 6 0 -1.903610 -1.408967 0.000013 7 1 0 -1.908944 2.497382 0.000034 8 1 0 -4.055833 1.242500 -0.000083 9 1 0 -4.055833 -1.242500 -0.000082 10 1 0 -1.908944 -2.497382 0.000035 11 16 0 1.807506 0.000000 0.000071 12 8 0 2.543201 0.000000 1.245327 13 8 0 2.542909 0.000000 -1.245586 14 6 0 0.647551 1.349505 0.000062 15 1 0 0.781068 2.018963 0.875211 16 1 0 0.781348 2.018912 -0.875153 17 6 0 0.647551 -1.349505 0.000061 18 1 0 0.781068 -2.018963 0.875210 19 1 0 0.781348 -2.018912 -0.875153 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275186 0.6758338 0.5999858 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 340.9535914700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic product minimum pm6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101645179118 A.U. after 2 cycles NFock= 1 Conv=0.67D-09 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=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= 48 RMS=7.01D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 26 RMS=1.09D-06 Max=8.01D-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 -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956972 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956972 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169651 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137211 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137211 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169651 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.842475 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848855 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848855 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.842475 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 3.555580 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924115 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.924259 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.797111 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772888 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772861 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.797111 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772888 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.772861 Mulliken charges: 1 1 C 0.043028 2 C 0.043028 3 C -0.169651 4 C -0.137211 5 C -0.137211 6 C -0.169651 7 H 0.157525 8 H 0.151145 9 H 0.151145 10 H 0.157525 11 S 2.444420 12 O -0.924115 13 O -0.924259 14 C -0.797111 15 H 0.227112 16 H 0.227139 17 C -0.797111 18 H 0.227112 19 H 0.227139 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043028 2 C 0.043028 3 C -0.012125 4 C 0.013934 5 C 0.013934 6 C -0.012125 11 S 2.444420 12 O -0.924115 13 O -0.924259 14 C -0.342860 17 C -0.342860 APT charges: 1 1 C 0.135116 2 C 0.135116 3 C -0.190069 4 C -0.187364 5 C -0.187364 6 C -0.190069 7 H 0.187810 8 H 0.190318 9 H 0.190318 10 H 0.187810 11 S 3.461497 12 O -1.257627 13 O -1.257621 14 C -1.152565 15 H 0.271822 16 H 0.271849 17 C -1.152565 18 H 0.271822 19 H 0.271849 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135116 2 C 0.135116 3 C -0.002259 4 C 0.002955 5 C 0.002955 6 C -0.002259 11 S 3.461497 12 O -1.257627 13 O -1.257621 14 C -0.608894 17 C -0.608894 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5822 Y= 0.0000 Z= 0.0021 Tot= 5.5822 N-N= 3.409535914700D+02 E-N=-6.097491913007D+02 KE=-3.445633112669D+01 Exact polarizability: 112.849 0.000 89.451 0.000 0.000 42.433 Approx polarizability: 83.515 0.000 79.040 0.000 0.000 32.956 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 --- -2.8277 -0.9790 -0.0871 -0.0094 0.4712 1.7052 Low frequencies --- 51.5819 127.8420 230.4198 Diagonal vibrational polarizability: 47.8227842 41.0217705 108.7768856 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 -- 51.5819 127.8420 230.4198 Red. masses -- 5.0463 3.8454 3.5022 Frc consts -- 0.0079 0.0370 0.1096 IR Inten -- 7.7761 0.0000 12.2108 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 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 8 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 9 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 10 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 11 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 12 8 -0.23 0.00 0.13 0.00 0.18 0.00 -0.08 0.00 -0.01 13 8 0.23 0.00 0.13 0.00 -0.18 0.00 0.08 0.00 -0.01 14 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 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 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 18 1 0.01 -0.14 -0.33 -0.07 0.13 0.23 0.15 -0.13 -0.19 19 1 -0.01 0.14 -0.33 0.07 -0.13 0.23 -0.15 0.13 -0.19 4 5 6 A A A Frequencies -- 263.4051 298.7353 299.2857 Red. masses -- 3.2579 10.8267 5.8767 Frc consts -- 0.1332 0.5693 0.3101 IR Inten -- 0.0001 13.1225 20.9321 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 1 0.00 0.00 -0.03 -0.21 -0.03 0.00 -0.37 0.04 0.00 8 1 0.00 0.00 -0.09 -0.22 0.02 0.00 -0.14 -0.28 0.00 9 1 0.00 0.00 0.09 -0.22 -0.02 0.00 0.14 -0.28 0.00 10 1 0.00 0.00 0.03 -0.21 0.03 0.00 0.37 0.04 0.00 11 16 0.00 0.00 0.00 0.14 0.00 0.00 0.00 0.01 0.00 12 8 0.00 0.22 0.00 0.42 0.00 -0.16 0.00 -0.23 0.00 13 8 0.00 -0.22 0.00 0.42 0.00 0.16 0.00 -0.23 0.00 14 6 0.00 0.00 0.18 -0.08 -0.12 0.00 0.05 0.16 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 6 0.00 0.00 -0.18 -0.08 0.12 0.00 -0.05 0.16 0.00 18 1 0.03 -0.24 -0.38 -0.10 0.11 0.00 -0.10 0.13 0.00 19 1 -0.03 0.24 -0.38 -0.10 0.11 0.00 -0.10 0.13 0.00 7 8 9 A A A Frequencies -- 324.9287 403.9902 450.0196 Red. masses -- 2.6821 2.5577 6.7350 Frc consts -- 0.1668 0.2459 0.8036 IR Inten -- 7.9678 14.2633 151.1839 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 1 0.00 0.00 0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 8 1 0.00 0.00 -0.04 0.00 0.00 0.12 0.11 0.15 0.00 9 1 0.00 0.00 -0.04 0.00 0.00 0.12 -0.11 0.15 0.00 10 1 0.00 0.00 0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 11 16 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.27 0.00 12 8 0.17 0.00 0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 13 8 -0.17 0.00 0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 14 6 0.00 0.00 -0.11 0.00 0.00 0.00 -0.09 0.13 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 6 0.00 0.00 -0.11 0.00 0.00 0.00 0.09 0.13 0.00 18 1 -0.01 -0.30 -0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 19 1 0.01 0.30 -0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 10 11 12 A A A Frequencies -- 454.9639 495.8712 535.1863 Red. masses -- 2.3523 12.6015 6.0897 Frc consts -- 0.2869 1.8256 1.0277 IR Inten -- 0.0000 151.6321 0.4664 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 1 0.00 0.00 -0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 8 1 0.00 0.00 0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 9 1 0.00 0.00 -0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 10 1 0.00 0.00 0.20 -0.14 0.15 0.00 0.04 0.10 0.00 11 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 12 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 13 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 14 6 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 0.00 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 6 0.00 0.00 0.00 0.12 0.12 0.00 0.23 -0.11 0.00 18 1 0.10 -0.13 -0.13 0.09 0.15 0.02 0.27 -0.12 -0.01 19 1 -0.10 0.13 -0.13 0.09 0.15 -0.02 0.27 -0.12 0.01 13 14 15 A A A Frequencies -- 586.9466 637.9519 796.5455 Red. masses -- 6.5185 2.5557 1.1838 Frc consts -- 1.3231 0.6128 0.4425 IR Inten -- 22.9854 0.0000 43.7035 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 1 0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 8 1 0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 9 1 0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 10 1 0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 11 16 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.09 0.00 -0.01 0.00 0.01 0.00 0.01 13 8 -0.01 0.00 -0.09 0.00 0.01 0.00 -0.01 0.00 0.01 14 6 -0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 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 6 -0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 18 1 -0.16 0.21 0.02 0.18 -0.22 -0.15 -0.06 0.09 0.06 19 1 -0.16 0.21 -0.02 -0.18 0.22 -0.15 0.06 -0.09 0.06 16 17 18 A A A Frequencies -- 797.9096 824.5972 850.0598 Red. masses -- 4.5348 5.8581 6.3761 Frc consts -- 1.7010 2.3469 2.7146 IR Inten -- 38.4310 12.0035 198.6594 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 1 -0.04 0.06 0.00 -0.15 0.22 0.00 -0.10 0.01 0.00 8 1 -0.01 -0.06 0.00 0.30 -0.08 0.00 -0.13 -0.09 0.00 9 1 -0.01 0.06 0.00 -0.30 -0.08 0.00 0.13 -0.09 0.00 10 1 -0.04 -0.06 0.00 0.15 0.22 0.00 0.10 0.01 0.00 11 16 0.12 0.00 0.00 0.00 0.04 0.00 0.00 0.25 0.00 12 8 0.04 0.00 0.07 0.00 -0.02 0.00 0.00 -0.02 0.00 13 8 0.04 0.00 -0.07 0.00 -0.02 0.00 0.00 -0.02 0.00 14 6 -0.15 0.32 0.00 -0.13 -0.14 0.00 0.24 -0.30 0.00 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 6 -0.15 -0.32 0.00 0.13 -0.14 0.00 -0.24 -0.30 0.00 18 1 -0.26 -0.32 -0.02 0.20 -0.13 -0.02 -0.25 -0.27 -0.03 19 1 -0.26 -0.32 0.02 0.20 -0.13 0.02 -0.25 -0.27 0.03 19 20 21 A A A Frequencies -- 874.6258 885.0648 900.1922 Red. masses -- 1.4867 2.9396 1.8409 Frc consts -- 0.6701 1.3567 0.8789 IR Inten -- 0.0000 11.8159 61.7332 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 1 0.00 0.00 0.42 -0.26 0.16 0.00 0.00 0.00 -0.07 8 1 0.00 0.00 0.18 -0.13 -0.10 0.00 0.00 0.00 0.29 9 1 0.00 0.00 -0.18 -0.13 0.10 0.00 0.00 0.00 0.29 10 1 0.00 0.00 -0.42 -0.26 -0.16 0.00 0.00 0.00 -0.07 11 16 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 0.06 13 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 0.06 14 6 0.00 0.00 0.12 0.17 0.08 0.00 0.00 0.00 -0.15 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 6 0.00 0.00 -0.12 0.17 -0.08 0.00 0.00 0.00 -0.15 18 1 0.07 0.32 0.16 0.37 -0.08 -0.03 0.06 0.39 0.18 19 1 -0.07 -0.32 0.16 0.37 -0.08 0.03 -0.06 -0.39 0.18 22 23 24 A A A Frequencies -- 913.2306 956.4804 983.6269 Red. masses -- 1.4437 1.4839 1.6450 Frc consts -- 0.7094 0.7998 0.9377 IR Inten -- 0.0000 1.9717 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 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 8 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 9 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 10 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 11 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 13 8 0.00 0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 14 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 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 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 18 1 -0.16 -0.21 -0.09 0.17 0.10 0.03 0.07 0.02 0.00 19 1 0.16 0.21 -0.09 -0.17 -0.10 0.03 -0.07 -0.02 0.00 25 26 27 A A A Frequencies -- 1028.4417 1036.0611 1052.3992 Red. masses -- 15.5987 1.2137 1.1908 Frc consts -- 9.7207 0.7676 0.7770 IR Inten -- 438.4303 93.1827 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 1 -0.03 -0.04 0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 8 1 0.10 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 9 1 0.10 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 10 1 -0.03 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 0.08 11 16 -0.35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 12 8 0.32 0.00 0.50 0.02 0.00 0.03 0.00 0.00 0.00 13 8 0.32 0.00 -0.50 -0.02 0.00 0.03 0.00 0.00 0.00 14 6 -0.03 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.04 15 1 0.10 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 6 -0.03 0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 18 1 0.10 -0.07 -0.05 0.48 0.00 -0.05 -0.49 -0.02 0.04 19 1 0.12 -0.07 0.05 -0.48 0.00 -0.05 0.49 0.02 0.04 28 29 30 A A A Frequencies -- 1076.2888 1136.9221 1146.4480 Red. masses -- 3.4480 1.4859 1.5243 Frc consts -- 2.3533 1.1316 1.1804 IR Inten -- 76.8467 16.4575 7.7238 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 1 0.49 0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 0.00 8 1 -0.23 -0.31 0.00 0.11 0.40 0.00 0.27 0.48 0.00 9 1 -0.23 0.31 0.00 0.11 -0.40 0.00 -0.27 0.48 0.00 10 1 0.49 -0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 0.00 11 16 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 12 8 0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.07 0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 0.00 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 6 0.07 -0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 0.00 18 1 0.00 -0.03 -0.01 0.03 0.01 0.01 0.08 -0.08 -0.05 19 1 0.00 -0.03 0.01 0.03 0.01 -0.01 0.08 -0.08 0.05 31 32 33 A A A Frequencies -- 1185.7186 1204.2265 1209.1096 Red. masses -- 6.3958 1.1305 1.1624 Frc consts -- 5.2980 0.9659 1.0012 IR Inten -- 627.7310 130.6439 29.9622 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 1 0.00 0.00 0.01 -0.24 0.01 0.00 0.11 -0.01 0.00 8 1 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.07 -0.15 0.00 9 1 0.00 0.00 0.00 0.02 -0.02 0.00 -0.07 0.15 0.00 10 1 0.00 0.00 0.01 0.24 0.01 0.00 0.11 0.01 0.00 11 16 0.00 0.00 0.30 0.00 -0.01 0.00 0.00 0.00 0.00 12 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 -0.07 0.04 -0.06 0.00 -0.05 0.06 0.00 15 1 0.33 -0.26 0.10 -0.18 0.34 -0.26 0.19 -0.34 0.27 16 1 -0.33 0.26 0.09 -0.18 0.34 0.26 0.19 -0.35 -0.27 17 6 0.00 0.00 -0.07 -0.04 -0.06 0.00 -0.05 -0.06 0.00 18 1 0.33 0.26 0.10 0.18 0.34 0.26 0.19 0.34 0.27 19 1 -0.33 -0.26 0.09 0.18 0.34 -0.26 0.19 0.35 -0.27 34 35 36 A A A Frequencies -- 1219.2355 1232.4375 1246.4578 Red. masses -- 1.1973 1.2289 1.3703 Frc consts -- 1.0486 1.0998 1.2544 IR Inten -- 55.8758 119.5481 291.7941 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 1 -0.05 0.00 0.00 -0.31 0.02 0.00 -0.05 -0.04 0.00 8 1 -0.15 -0.22 0.00 0.25 0.44 0.00 0.21 0.26 0.00 9 1 0.15 -0.22 0.00 0.25 -0.44 0.00 0.21 -0.26 0.00 10 1 0.05 0.00 0.00 -0.31 -0.02 0.00 -0.05 0.04 0.00 11 16 0.00 -0.01 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.04 0.00 0.00 0.04 0.03 0.00 -0.08 0.00 0.00 15 1 -0.39 -0.14 0.18 -0.14 -0.16 0.16 0.39 0.09 -0.15 16 1 -0.39 -0.14 -0.18 -0.14 -0.16 -0.16 0.39 0.09 0.15 17 6 -0.04 0.00 0.00 0.04 -0.03 0.00 -0.08 0.00 0.00 18 1 0.39 -0.14 -0.18 -0.14 0.16 0.16 0.39 -0.09 -0.15 19 1 0.39 -0.14 0.18 -0.14 0.16 -0.16 0.39 -0.09 0.15 37 38 39 A A A Frequencies -- 1256.0960 1288.6221 1374.3369 Red. masses -- 1.9390 1.5775 3.9683 Frc consts -- 1.8025 1.5434 4.4162 IR Inten -- 51.9259 0.2384 58.1375 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 1 -0.62 0.04 0.00 0.42 0.01 0.00 -0.48 0.09 0.00 8 1 0.06 0.11 0.00 0.24 0.38 0.00 -0.25 -0.10 0.00 9 1 -0.06 0.11 0.00 -0.24 0.38 0.00 -0.25 0.10 0.00 10 1 0.62 0.04 0.00 -0.42 0.01 0.00 -0.48 -0.09 0.00 11 16 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 13 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 14 6 0.09 0.08 0.00 0.11 0.02 0.00 -0.16 -0.05 0.00 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 6 -0.09 0.08 0.00 -0.11 0.02 0.00 -0.16 0.05 0.00 18 1 -0.03 -0.11 -0.13 0.22 0.04 -0.02 0.15 0.04 -0.04 19 1 -0.03 -0.11 0.13 0.22 0.04 0.02 0.15 0.04 0.04 40 41 42 A A A Frequencies -- 1498.3637 1519.2198 1642.0488 Red. masses -- 5.1515 5.5943 10.3481 Frc consts -- 6.8142 7.6074 16.4393 IR Inten -- 6.2100 78.3741 0.7412 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 1 0.01 -0.16 0.00 -0.46 -0.03 0.00 -0.08 -0.12 0.00 8 1 -0.17 -0.50 0.00 -0.16 -0.14 0.00 -0.15 -0.11 0.00 9 1 0.17 -0.50 0.00 -0.16 0.14 0.00 -0.15 0.11 0.00 10 1 -0.01 -0.16 0.00 -0.46 0.03 0.00 -0.08 0.12 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.08 0.01 0.00 0.08 0.07 0.00 0.05 0.00 0.00 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 6 -0.08 0.01 0.00 0.08 -0.07 0.00 0.05 0.00 0.00 18 1 0.05 0.03 0.01 0.13 -0.02 -0.02 -0.09 -0.02 0.02 19 1 0.05 0.03 -0.01 0.13 -0.02 0.02 -0.09 -0.02 -0.02 43 44 45 A A A Frequencies -- 1660.0086 2657.8711 2659.1748 Red. masses -- 11.3501 1.0841 1.0854 Frc consts -- 18.4277 4.5120 4.5218 IR Inten -- 2.6594 0.0004 326.2644 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 1 -0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.05 0.01 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 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 6 -0.05 0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.06 18 1 0.03 0.02 0.03 -0.07 0.32 -0.38 -0.07 0.32 -0.38 19 1 0.03 0.02 -0.03 0.07 -0.32 -0.38 0.07 -0.32 -0.38 46 47 48 A A A Frequencies -- 2740.0806 2745.4391 2747.2007 Red. masses -- 1.0499 1.0531 1.0691 Frc consts -- 4.6441 4.6769 4.7538 IR Inten -- 266.3812 24.1866 4.3542 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 1 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 0.28 0.00 8 1 0.06 -0.03 0.00 0.02 -0.01 0.00 0.55 -0.32 0.00 9 1 -0.06 -0.03 0.00 0.02 0.01 0.00 -0.55 -0.32 0.00 10 1 0.00 0.13 0.00 0.00 0.18 0.00 0.00 0.28 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.04 0.00 -0.01 -0.04 0.00 0.00 -0.01 0.00 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 6 -0.01 0.04 0.00 -0.01 0.04 0.00 0.00 -0.01 0.00 18 1 0.06 -0.29 0.39 0.06 -0.29 0.38 -0.01 0.05 -0.06 19 1 0.06 -0.29 -0.39 0.06 -0.29 -0.38 -0.01 0.05 0.06 49 50 51 A A A Frequencies -- 2753.8326 2758.3001 2767.5533 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7810 4.8064 4.8661 IR Inten -- 88.7028 331.1392 81.6015 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 1 0.00 0.46 0.00 0.00 0.64 0.00 0.00 0.50 0.00 8 1 0.45 -0.26 0.00 -0.25 0.15 0.00 -0.41 0.24 0.00 9 1 0.45 0.26 0.00 0.25 0.15 0.00 -0.41 -0.24 0.00 10 1 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 -0.50 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 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 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 18 1 0.01 -0.05 0.06 -0.01 0.04 -0.05 0.01 -0.06 0.08 19 1 0.01 -0.05 -0.06 -0.01 0.04 0.05 0.01 -0.06 -0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.036762670.391923007.97323 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): 2.52752 0.67583 0.59999 Zero-point vibrational energy 357595.8 (Joules/Mol) 85.46746 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.21 183.94 331.52 378.98 429.81 (Kelvin) 430.60 467.50 581.25 647.48 654.59 713.45 770.01 844.48 917.87 1146.05 1148.01 1186.41 1223.04 1258.39 1273.41 1295.17 1313.93 1376.16 1415.22 1479.70 1490.66 1514.17 1548.54 1635.78 1649.48 1705.98 1732.61 1739.64 1754.21 1773.20 1793.37 1807.24 1854.04 1977.36 2155.81 2185.82 2362.54 2388.38 3824.08 3825.95 3942.36 3950.07 3952.60 3962.15 3968.57 3981.89 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145233 Thermal correction to Enthalpy= 0.146178 Thermal correction to Gibbs Free Energy= 0.101643 Sum of electronic and zero-point Energies= 0.034556 Sum of electronic and thermal Energies= 0.043588 Sum of electronic and thermal Enthalpies= 0.044532 Sum of electronic and thermal Free Energies= -0.000002 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.996 93.730 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.035 22.336 Vibration 1 0.596 1.977 4.756 Vibration 2 0.611 1.925 2.978 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.462 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176796D-46 -46.752528 -107.651674 Total V=0 0.786100D+16 15.895478 36.600690 Vib (Bot) 0.240894D-60 -60.618173 -139.578502 Vib (Bot) 1 0.400704D+01 0.602824 1.388054 Vib (Bot) 2 0.159552D+01 0.202903 0.467201 Vib (Bot) 3 0.854624D+00 -0.068225 -0.157094 Vib (Bot) 4 0.736146D+00 -0.133036 -0.306326 Vib (Bot) 5 0.637059D+00 -0.195820 -0.450893 Vib (Bot) 6 0.635691D+00 -0.196754 -0.453043 Vib (Bot) 7 0.576821D+00 -0.238959 -0.550223 Vib (Bot) 8 0.439897D+00 -0.356649 -0.821214 Vib (Bot) 9 0.381060D+00 -0.419006 -0.964798 Vib (Bot) 10 0.375403D+00 -0.425503 -0.979756 Vib (Bot) 11 0.332656D+00 -0.478005 -1.100647 Vib (Bot) 12 0.297383D+00 -0.526684 -1.212735 Vib (Bot) 13 0.257810D+00 -0.588700 -1.355532 Vib (V=0) 0.107111D+03 2.029832 4.673862 Vib (V=0) 1 0.453812D+01 0.656876 1.512512 Vib (V=0) 2 0.217203D+01 0.336866 0.775663 Vib (V=0) 3 0.149014D+01 0.173228 0.398872 Vib (V=0) 4 0.138989D+01 0.142982 0.329228 Vib (V=0) 5 0.130984D+01 0.117219 0.269906 Vib (V=0) 6 0.130877D+01 0.116862 0.269085 Vib (V=0) 7 0.126336D+01 0.101528 0.233777 Vib (V=0) 8 0.116597D+01 0.066686 0.153549 Vib (V=0) 9 0.112865D+01 0.052561 0.121027 Vib (V=0) 10 0.112524D+01 0.051246 0.117998 Vib (V=0) 11 0.110055D+01 0.041610 0.095810 Vib (V=0) 12 0.108175D+01 0.034128 0.078583 Vib (V=0) 13 0.106255D+01 0.026351 0.060675 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857297D+06 5.933131 13.661539 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001281 0.000000212 -0.000001912 2 6 -0.000001295 -0.000000195 -0.000001912 3 6 0.000004745 -0.000000212 0.000000156 4 6 -0.000003428 -0.000004592 -0.000005024 5 6 -0.000003434 0.000004580 -0.000005023 6 6 0.000004715 0.000000208 0.000000156 7 1 -0.000000346 0.000000330 -0.000000810 8 1 -0.000000251 0.000000499 0.000003362 9 1 -0.000000242 -0.000000498 0.000003359 10 1 -0.000000351 -0.000000334 -0.000000810 11 16 -0.000007373 0.000000047 -0.000146581 12 8 -0.000031534 -0.000000024 0.000070620 13 8 0.000039813 -0.000000022 0.000071069 14 6 -0.000000642 0.000001463 -0.000010064 15 1 -0.000008129 -0.000006204 0.000009709 16 1 0.000008899 0.000005539 0.000007031 17 6 -0.000000630 -0.000001466 -0.000010066 18 1 -0.000008131 0.000006203 0.000009717 19 1 0.000008895 -0.000005536 0.000007024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146581 RMS 0.000024878 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000081039 RMS 0.000011086 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00103 0.00530 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02738 0.02784 Eigenvalues --- 0.03020 0.03131 0.03166 0.03192 0.05143 Eigenvalues --- 0.05982 0.06200 0.06598 0.07698 0.07738 Eigenvalues --- 0.08942 0.09144 0.10737 0.10892 0.10960 Eigenvalues --- 0.10968 0.14917 0.15377 0.15467 0.16230 Eigenvalues --- 0.16736 0.21592 0.22425 0.24284 0.25033 Eigenvalues --- 0.25134 0.26293 0.26405 0.27466 0.28071 Eigenvalues --- 0.28309 0.28531 0.36961 0.39097 0.46345 Eigenvalues --- 0.46736 0.51631 0.52343 0.53748 0.54470 Eigenvalues --- 0.68759 Angle between quadratic step and forces= 64.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007843 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68188 0.00000 0.00000 0.00000 0.00000 2.68187 R2 2.63279 0.00000 0.00000 0.00001 0.00001 2.63280 R3 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R4 2.63279 0.00000 0.00000 0.00001 0.00001 2.63280 R5 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R6 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63765 0.00000 0.00000 0.00001 0.00001 2.63767 R9 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R10 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R11 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 2.73319 0.00008 0.00000 0.00018 0.00018 2.73338 R14 2.73357 -0.00008 0.00000 -0.00019 -0.00019 2.73338 R15 3.36279 0.00000 0.00000 -0.00001 -0.00001 3.36278 R16 3.36279 0.00000 0.00000 -0.00001 -0.00001 3.36278 R17 2.09741 0.00001 0.00000 0.00006 0.00006 2.09747 R18 2.09752 -0.00001 0.00000 -0.00005 -0.00005 2.09747 R19 2.09741 0.00001 0.00000 0.00006 0.00006 2.09747 R20 2.09752 -0.00001 0.00000 -0.00005 -0.00005 2.09747 A1 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A2 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A3 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A4 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A5 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A6 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A7 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A8 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10158 A9 2.09767 0.00000 0.00000 0.00001 0.00001 2.09768 A10 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A11 2.08633 0.00000 0.00000 0.00001 0.00001 2.08634 A12 2.09429 0.00000 0.00000 -0.00001 -0.00001 2.09428 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09429 0.00000 0.00000 -0.00001 -0.00001 2.09428 A15 2.08633 0.00000 0.00000 0.00001 0.00001 2.08634 A16 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A17 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10158 A18 2.09767 0.00000 0.00000 0.00001 0.00001 2.09768 A19 2.07465 0.00000 0.00000 -0.00003 -0.00003 2.07463 A20 1.90876 0.00000 0.00000 -0.00009 -0.00009 1.90867 A21 1.90876 0.00000 0.00000 -0.00009 -0.00009 1.90867 A22 1.90856 0.00000 0.00000 0.00011 0.00011 1.90867 A23 1.90856 0.00000 0.00000 0.00011 0.00011 1.90867 A24 1.72158 0.00000 0.00000 0.00000 0.00000 1.72158 A25 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 A26 1.94725 0.00000 0.00000 0.00007 0.00007 1.94732 A27 1.94739 0.00000 0.00000 -0.00007 -0.00007 1.94732 A28 1.95951 0.00000 0.00000 -0.00011 -0.00011 1.95940 A29 1.95928 0.00000 0.00000 0.00011 0.00011 1.95940 A30 1.81674 0.00000 0.00000 0.00000 0.00000 1.81673 A31 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 A32 1.94725 0.00000 0.00000 0.00007 0.00007 1.94732 A33 1.94738 0.00000 0.00000 -0.00007 -0.00007 1.94732 A34 1.95951 0.00000 0.00000 -0.00011 -0.00011 1.95940 A35 1.95928 0.00000 0.00000 0.00011 0.00011 1.95940 A36 1.81674 0.00000 0.00000 0.00000 0.00000 1.81673 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14154 0.00000 0.00000 0.00006 0.00006 -3.14159 D3 -3.14154 0.00000 0.00000 -0.00006 -0.00006 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D6 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D7 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D8 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D9 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D10 2.12966 0.00000 0.00000 -0.00008 -0.00008 2.12959 D11 -2.12951 0.00000 0.00000 -0.00007 -0.00007 -2.12959 D12 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D13 -1.01187 0.00000 0.00000 -0.00013 -0.00013 -1.01201 D14 1.01214 0.00000 0.00000 -0.00013 -0.00013 1.01201 D15 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D16 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D17 -3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14159 D18 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D19 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D20 -2.12966 0.00000 0.00000 0.00007 0.00007 -2.12959 D21 2.12951 0.00000 0.00000 0.00007 0.00007 2.12959 D22 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D23 1.01187 0.00000 0.00000 0.00013 0.00013 1.01201 D24 -1.01214 0.00000 0.00000 0.00013 0.00013 -1.01201 D25 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D26 -3.14149 0.00000 0.00000 -0.00010 -0.00010 -3.14159 D27 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D28 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14151 0.00000 0.00000 -0.00008 -0.00008 -3.14159 D31 3.14151 0.00000 0.00000 0.00008 0.00008 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D34 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D35 3.14149 0.00000 0.00000 0.00010 0.00010 3.14159 D36 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D37 -1.99206 0.00000 0.00000 0.00016 0.00016 -1.99189 D38 0.12967 0.00000 0.00000 0.00018 0.00018 0.12985 D39 2.16936 0.00000 0.00000 0.00018 0.00018 2.16954 D40 1.99171 0.00000 0.00000 0.00019 0.00019 1.99189 D41 -2.16975 0.00000 0.00000 0.00021 0.00021 -2.16954 D42 -0.13006 0.00000 0.00000 0.00020 0.00020 -0.12985 D43 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D44 2.12169 0.00000 0.00000 0.00005 0.00005 2.12175 D45 -2.12180 0.00000 0.00000 0.00005 0.00005 -2.12175 D46 1.99206 0.00000 0.00000 -0.00016 -0.00016 1.99189 D47 -0.12967 0.00000 0.00000 -0.00018 -0.00018 -0.12985 D48 -2.16936 0.00000 0.00000 -0.00018 -0.00018 -2.16954 D49 -1.99171 0.00000 0.00000 -0.00019 -0.00019 -1.99189 D50 2.16975 0.00000 0.00000 -0.00021 -0.00021 2.16954 D51 0.13006 0.00000 0.00000 -0.00020 -0.00020 0.12985 D52 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D53 -2.12169 0.00000 0.00000 -0.00005 -0.00005 -2.12175 D54 2.12180 0.00000 0.00000 -0.00005 -0.00005 2.12175 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000304 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-2.247385D-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(1,17) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,14) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0884 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4463 -DE/DX = 0.0001 ! ! R14 R(11,13) 1.4465 -DE/DX = -0.0001 ! ! R15 R(11,14) 1.7795 -DE/DX = 0.0 ! ! R16 R(11,17) 1.7795 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1099 -DE/DX = 0.0 ! ! R18 R(14,16) 1.11 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1099 -DE/DX = 0.0 ! ! R20 R(17,19) 1.11 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1315 -DE/DX = 0.0 ! ! A2 A(2,1,17) 115.4238 -DE/DX = 0.0 ! ! A3 A(6,1,17) 124.4447 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1315 -DE/DX = 0.0 ! ! A5 A(1,2,14) 115.4238 -DE/DX = 0.0 ! ! A6 A(3,2,14) 124.4447 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4004 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.4122 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.1874 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4682 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.5381 -DE/DX = 0.0 ! ! A12 A(5,4,8) 119.9938 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4682 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.9938 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.5381 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4004 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.4122 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.1874 -DE/DX = 0.0 ! ! A19 A(12,11,13) 118.869 -DE/DX = 0.0 ! ! A20 A(12,11,14) 109.364 -DE/DX = 0.0 ! ! A21 A(12,11,17) 109.364 -DE/DX = 0.0 ! ! A22 A(13,11,14) 109.3527 -DE/DX = 0.0 ! ! A23 A(13,11,17) 109.3527 -DE/DX = 0.0 ! ! A24 A(14,11,17) 98.6392 -DE/DX = 0.0 ! ! A25 A(2,14,11) 105.2566 -DE/DX = 0.0 ! ! A26 A(2,14,15) 111.5692 -DE/DX = 0.0 ! ! A27 A(2,14,16) 111.5769 -DE/DX = 0.0 ! ! A28 A(11,14,15) 112.2717 -DE/DX = 0.0 ! ! A29 A(11,14,16) 112.2587 -DE/DX = 0.0 ! ! A30 A(15,14,16) 104.0913 -DE/DX = 0.0 ! ! A31 A(1,17,11) 105.2566 -DE/DX = 0.0 ! ! A32 A(1,17,18) 111.5692 -DE/DX = 0.0 ! ! A33 A(1,17,19) 111.5769 -DE/DX = 0.0 ! ! A34 A(11,17,18) 112.2717 -DE/DX = 0.0 ! ! A35 A(11,17,19) 112.2587 -DE/DX = 0.0 ! ! A36 A(18,17,19) 104.0913 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -180.0032 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 180.0032 -DE/DX = 0.0 ! ! D4 D(17,1,2,14) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0012 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 180.0013 -DE/DX = 0.0 ! ! D7 D(17,1,6,5) 179.9977 -DE/DX = 0.0 ! ! D8 D(17,1,6,10) -0.0022 -DE/DX = 0.0 ! ! D9 D(2,1,17,11) -0.0014 -DE/DX = 0.0 ! ! D10 D(2,1,17,18) 122.0206 -DE/DX = 0.0 ! ! D11 D(2,1,17,19) -122.0121 -DE/DX = 0.0 ! ! D12 D(6,1,17,11) 180.0019 -DE/DX = 0.0 ! ! D13 D(6,1,17,18) -57.976 -DE/DX = 0.0 ! ! D14 D(6,1,17,19) 57.9912 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -0.0012 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) 179.9987 -DE/DX = 0.0 ! ! D17 D(14,2,3,4) 180.0023 -DE/DX = 0.0 ! ! D18 D(14,2,3,7) 0.0022 -DE/DX = 0.0 ! ! D19 D(1,2,14,11) 0.0014 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) -122.0206 -DE/DX = 0.0 ! ! D21 D(1,2,14,16) 122.0121 -DE/DX = 0.0 ! ! D22 D(3,2,14,11) -180.0019 -DE/DX = 0.0 ! ! D23 D(3,2,14,15) 57.976 -DE/DX = 0.0 ! ! D24 D(3,2,14,16) -57.9912 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0012 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) -179.9944 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) -179.9987 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) 0.0058 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -179.9955 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.9955 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0012 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -180.0013 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.9944 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.0058 -DE/DX = 0.0 ! ! D37 D(12,11,14,2) -114.1365 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 7.4295 -DE/DX = 0.0 ! ! D39 D(12,11,14,16) 124.2954 -DE/DX = 0.0 ! ! D40 D(13,11,14,2) 114.1164 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) -124.3176 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) -7.4517 -DE/DX = 0.0 ! ! D43 D(17,11,14,2) -0.002 -DE/DX = 0.0 ! ! D44 D(17,11,14,15) 121.5641 -DE/DX = 0.0 ! ! D45 D(17,11,14,16) -121.5701 -DE/DX = 0.0 ! ! D46 D(12,11,17,1) 114.1365 -DE/DX = 0.0 ! ! D47 D(12,11,17,18) -7.4295 -DE/DX = 0.0 ! ! D48 D(12,11,17,19) -124.2954 -DE/DX = 0.0 ! ! D49 D(13,11,17,1) -114.1164 -DE/DX = 0.0 ! ! D50 D(13,11,17,18) 124.3176 -DE/DX = 0.0 ! ! D51 D(13,11,17,19) 7.4517 -DE/DX = 0.0 ! ! D52 D(14,11,17,1) 0.002 -DE/DX = 0.0 ! ! D53 D(14,11,17,18) -121.5641 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 20 19:11:57 2017.