Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5144. 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 17-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercis e_3\Extension\Exo\E3x_fIRCprodE_vhp115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.71207 0.387 0. C -1.01187 1.81131 -0.33008 C 0.21004 2.48956 -0.9015 C 0.84269 1.69609 -1.98469 C 0.08438 0.40343 -2.27543 C -0.13316 -0.33607 -0.97197 H 0.14725 4.24777 0.30332 H -0.96652 0.01746 0.98585 H -1.47119 2.37685 0.5 C 0.63384 3.68325 -0.47831 C 1.94267 2.03793 -2.65639 H 0.52138 -0.20965 -3.08889 H 0.15644 -1.37373 -0.90367 H 2.36923 1.43915 -3.44893 H 2.49421 2.95029 -2.47114 H 1.49066 4.19291 -0.89554 O -2.30599 3.08116 -2.31858 S -2.19412 1.72927 -1.78916 O -1.22254 0.74833 -2.78444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4925 estimate D2E/DX2 ! ! R2 R(1,6) 1.3426 estimate D2E/DX2 ! ! R3 R(1,8) 1.0831 estimate D2E/DX2 ! ! R4 R(2,3) 1.5098 estimate D2E/DX2 ! ! R5 R(2,9) 1.1045 estimate D2E/DX2 ! ! R6 R(2,18) 1.8797 estimate D2E/DX2 ! ! R7 R(3,4) 1.4843 estimate D2E/DX2 ! ! R8 R(3,10) 1.3355 estimate D2E/DX2 ! ! R9 R(4,5) 1.5266 estimate D2E/DX2 ! ! R10 R(4,11) 1.3334 estimate D2E/DX2 ! ! R11 R(5,6) 1.5143 estimate D2E/DX2 ! ! R12 R(5,12) 1.1084 estimate D2E/DX2 ! ! R13 R(5,19) 1.4443 estimate D2E/DX2 ! ! R14 R(6,13) 1.0795 estimate D2E/DX2 ! ! R15 R(7,10) 1.08 estimate D2E/DX2 ! ! R16 R(10,16) 1.0807 estimate D2E/DX2 ! ! R17 R(11,14) 1.081 estimate D2E/DX2 ! ! R18 R(11,15) 1.0821 estimate D2E/DX2 ! ! R19 R(17,18) 1.4562 estimate D2E/DX2 ! ! R20 R(18,19) 1.702 estimate D2E/DX2 ! ! A1 A(2,1,6) 116.1325 estimate D2E/DX2 ! ! A2 A(2,1,8) 118.6654 estimate D2E/DX2 ! ! A3 A(6,1,8) 125.2015 estimate D2E/DX2 ! ! A4 A(1,2,3) 110.4777 estimate D2E/DX2 ! ! A5 A(1,2,9) 113.9525 estimate D2E/DX2 ! ! A6 A(1,2,18) 104.8541 estimate D2E/DX2 ! ! A7 A(3,2,9) 113.0156 estimate D2E/DX2 ! ! A8 A(3,2,18) 103.5824 estimate D2E/DX2 ! ! A9 A(9,2,18) 110.1309 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.3954 estimate D2E/DX2 ! ! A11 A(2,3,10) 122.5756 estimate D2E/DX2 ! ! A12 A(4,3,10) 125.015 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.328 estimate D2E/DX2 ! ! A14 A(3,4,11) 125.6043 estimate D2E/DX2 ! ! A15 A(5,4,11) 122.0671 estimate D2E/DX2 ! ! A16 A(4,5,6) 108.7192 estimate D2E/DX2 ! ! A17 A(4,5,12) 114.3485 estimate D2E/DX2 ! ! A18 A(4,5,19) 108.3237 estimate D2E/DX2 ! ! A19 A(6,5,12) 114.7231 estimate D2E/DX2 ! ! A20 A(6,5,19) 106.8562 estimate D2E/DX2 ! ! A21 A(12,5,19) 103.3086 estimate D2E/DX2 ! ! A22 A(1,6,5) 114.9652 estimate D2E/DX2 ! ! A23 A(1,6,13) 125.9836 estimate D2E/DX2 ! ! A24 A(5,6,13) 119.0344 estimate D2E/DX2 ! ! A25 A(3,10,7) 123.6109 estimate D2E/DX2 ! ! A26 A(3,10,16) 123.4191 estimate D2E/DX2 ! ! A27 A(7,10,16) 112.9616 estimate D2E/DX2 ! ! A28 A(4,11,14) 123.5607 estimate D2E/DX2 ! ! A29 A(4,11,15) 123.3936 estimate D2E/DX2 ! ! A30 A(14,11,15) 113.0422 estimate D2E/DX2 ! ! A31 A(2,18,17) 106.8588 estimate D2E/DX2 ! ! A32 A(2,18,19) 96.894 estimate D2E/DX2 ! ! A33 A(17,18,19) 111.4888 estimate D2E/DX2 ! ! A34 A(5,19,18) 116.6208 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -50.4894 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -178.9942 estimate D2E/DX2 ! ! D3 D(6,1,2,18) 60.5124 estimate D2E/DX2 ! ! D4 D(8,1,2,3) 129.2458 estimate D2E/DX2 ! ! D5 D(8,1,2,9) 0.7409 estimate D2E/DX2 ! ! D6 D(8,1,2,18) -119.7525 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -1.9108 estimate D2E/DX2 ! ! D8 D(2,1,6,13) 179.603 estimate D2E/DX2 ! ! D9 D(8,1,6,5) 178.3736 estimate D2E/DX2 ! ! D10 D(8,1,6,13) -0.1126 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 49.051 estimate D2E/DX2 ! ! D12 D(1,2,3,10) -132.2511 estimate D2E/DX2 ! ! D13 D(9,2,3,4) 178.0629 estimate D2E/DX2 ! ! D14 D(9,2,3,10) -3.2392 estimate D2E/DX2 ! ! D15 D(18,2,3,4) -62.7725 estimate D2E/DX2 ! ! D16 D(18,2,3,10) 115.9255 estimate D2E/DX2 ! ! D17 D(1,2,18,17) -168.8186 estimate D2E/DX2 ! ! D18 D(1,2,18,19) -53.8453 estimate D2E/DX2 ! ! D19 D(3,2,18,17) -52.9423 estimate D2E/DX2 ! ! D20 D(3,2,18,19) 62.031 estimate D2E/DX2 ! ! D21 D(9,2,18,17) 68.1865 estimate D2E/DX2 ! ! D22 D(9,2,18,19) -176.8402 estimate D2E/DX2 ! ! D23 D(2,3,4,5) 1.2525 estimate D2E/DX2 ! ! D24 D(2,3,4,11) -179.0171 estimate D2E/DX2 ! ! D25 D(10,3,4,5) -177.4078 estimate D2E/DX2 ! ! D26 D(10,3,4,11) 2.3226 estimate D2E/DX2 ! ! D27 D(2,3,10,7) 0.5698 estimate D2E/DX2 ! ! D28 D(2,3,10,16) -178.3087 estimate D2E/DX2 ! ! D29 D(4,3,10,7) 179.0999 estimate D2E/DX2 ! ! D30 D(4,3,10,16) 0.2214 estimate D2E/DX2 ! ! D31 D(3,4,5,6) -51.0918 estimate D2E/DX2 ! ! D32 D(3,4,5,12) 179.2616 estimate D2E/DX2 ! ! D33 D(3,4,5,19) 64.677 estimate D2E/DX2 ! ! D34 D(11,4,5,6) 129.1669 estimate D2E/DX2 ! ! D35 D(11,4,5,12) -0.4797 estimate D2E/DX2 ! ! D36 D(11,4,5,19) -115.0643 estimate D2E/DX2 ! ! D37 D(3,4,11,14) -179.2553 estimate D2E/DX2 ! ! D38 D(3,4,11,15) 0.0224 estimate D2E/DX2 ! ! D39 D(5,4,11,14) 0.4504 estimate D2E/DX2 ! ! D40 D(5,4,11,15) 179.7281 estimate D2E/DX2 ! ! D41 D(4,5,6,1) 53.1311 estimate D2E/DX2 ! ! D42 D(4,5,6,13) -128.2698 estimate D2E/DX2 ! ! D43 D(12,5,6,1) -177.4294 estimate D2E/DX2 ! ! D44 D(12,5,6,13) 1.1696 estimate D2E/DX2 ! ! D45 D(19,5,6,1) -63.5815 estimate D2E/DX2 ! ! D46 D(19,5,6,13) 115.0175 estimate D2E/DX2 ! ! D47 D(4,5,19,18) -57.4425 estimate D2E/DX2 ! ! D48 D(6,5,19,18) 59.5319 estimate D2E/DX2 ! ! D49 D(12,5,19,18) -179.086 estimate D2E/DX2 ! ! D50 D(2,18,19,5) -3.3295 estimate D2E/DX2 ! ! D51 D(17,18,19,5) 107.8658 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 -0.712074 0.386997 0.000000 2 6 0 -1.011870 1.811307 -0.330081 3 6 0 0.210036 2.489561 -0.901498 4 6 0 0.842692 1.696095 -1.984693 5 6 0 0.084379 0.403431 -2.275427 6 6 0 -0.133158 -0.336069 -0.971967 7 1 0 0.147249 4.247768 0.303318 8 1 0 -0.966523 0.017465 0.985845 9 1 0 -1.471191 2.376850 0.500004 10 6 0 0.633841 3.683254 -0.478307 11 6 0 1.942672 2.037934 -2.656390 12 1 0 0.521380 -0.209654 -3.088888 13 1 0 0.156442 -1.373734 -0.903674 14 1 0 2.369232 1.439148 -3.448926 15 1 0 2.494214 2.950287 -2.471143 16 1 0 1.490659 4.192911 -0.895542 17 8 0 -2.305989 3.081162 -2.318584 18 16 0 -2.194120 1.729268 -1.789155 19 8 0 -1.222543 0.748333 -2.784435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492478 0.000000 3 C 2.466528 1.509834 0.000000 4 C 2.840782 2.488054 1.484302 0.000000 5 C 2.410845 2.639744 2.501082 1.526612 0.000000 6 C 1.342642 2.407359 2.847268 2.471353 1.514328 7 H 3.966862 2.771479 2.132326 3.497095 4.629558 8 H 1.083138 2.225216 3.325299 3.862014 3.448081 9 H 2.187642 1.104471 2.191674 3.462831 3.743955 10 C 3.592433 2.496902 1.335516 2.502323 3.780051 11 C 4.102399 3.767279 2.507118 1.333412 2.503994 12 H 3.379146 3.747820 3.488176 2.225841 1.108405 13 H 2.161277 3.440705 3.863667 3.326168 2.246156 14 H 4.743054 4.614927 3.500698 2.130804 2.769542 15 H 4.791376 4.263103 2.809541 2.130060 3.511707 16 H 4.487651 3.500634 2.131064 2.800036 4.271050 17 O 3.895500 2.690989 2.947627 3.456022 3.589703 18 S 2.683138 1.879719 2.673190 3.043282 2.680646 19 O 2.853808 2.682937 2.937620 2.408949 1.444331 6 7 8 9 10 6 C 0.000000 7 H 4.766187 0.000000 8 H 2.156968 4.427391 0.000000 9 H 3.364069 2.481606 2.461184 0.000000 10 C 4.121522 1.079993 4.259450 2.663634 0.000000 11 C 3.575226 4.106919 5.080510 4.661775 3.027237 12 H 2.219404 5.613880 4.343833 4.851854 4.688551 13 H 1.079482 5.749626 2.601301 4.322775 5.097252 14 H 3.943181 5.186992 5.728494 5.587681 4.107575 15 H 4.466626 3.858670 5.703412 4.988084 2.823052 16 H 4.811890 1.801395 5.197279 3.744086 1.080728 17 O 4.267557 3.775409 4.701027 3.022810 3.520190 18 S 3.030013 4.025332 3.483947 2.486411 3.678824 19 O 2.376495 4.863804 3.848990 3.674430 4.168711 11 12 13 14 15 11 C 0.000000 12 H 2.694212 0.000000 13 H 4.231088 2.502683 0.000000 14 H 1.081023 2.502545 4.391703 0.000000 15 H 1.082083 3.776097 5.159389 1.804223 0.000000 16 H 2.819366 5.013267 5.724311 3.856795 2.243603 17 O 4.387888 4.406456 5.283146 5.082477 4.804410 18 S 4.237973 3.580875 3.992222 4.864483 4.892491 19 O 3.420242 2.012883 3.153098 3.717475 4.331401 16 17 18 19 16 H 0.000000 17 O 4.204232 0.000000 18 S 4.521690 1.456169 0.000000 19 O 4.774359 2.613994 1.701992 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 -0.346105 -1.011790 1.692859 2 6 0 -0.470528 0.379677 1.167664 3 6 0 0.832203 0.830189 0.551602 4 6 0 1.385258 -0.169544 -0.395931 5 6 0 0.485065 -1.394339 -0.537609 6 6 0 0.160000 -1.921050 0.844454 7 1 0 0.956487 2.730669 1.510529 8 1 0 -0.658902 -1.213097 2.710121 9 1 0 -0.874034 1.101043 1.900242 10 6 0 1.386374 2.013748 0.826711 11 6 0 2.529019 -0.049740 -1.070798 12 1 0 0.860532 -2.157695 -1.248154 13 1 0 0.324237 -2.966208 1.058817 14 1 0 2.895449 -0.794999 -1.762844 15 1 0 3.180920 0.810147 -0.990036 16 1 0 2.304155 2.360933 0.373819 17 8 0 -1.572387 1.508663 -1.012408 18 16 0 -1.629400 0.236915 -0.305420 19 8 0 -0.763383 -0.974206 -1.130027 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3575817 1.1251519 0.9672753 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8826972782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323432470367E-01 A.U. after 20 cycles NFock= 19 Conv=0.37D-08 -V/T= 0.9991 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17309 -1.11249 -1.03867 -1.01193 -0.98365 Alpha occ. eigenvalues -- -0.90293 -0.86564 -0.79889 -0.78177 -0.71125 Alpha occ. eigenvalues -- -0.64582 -0.63742 -0.61284 -0.59757 -0.55686 Alpha occ. eigenvalues -- -0.54788 -0.52791 -0.51899 -0.50475 -0.49408 Alpha occ. eigenvalues -- -0.47268 -0.46696 -0.45283 -0.43321 -0.40932 Alpha occ. eigenvalues -- -0.39734 -0.38783 -0.35994 -0.32181 Alpha virt. eigenvalues -- -0.00907 -0.00155 0.01774 0.03463 0.04153 Alpha virt. eigenvalues -- 0.06344 0.11392 0.11640 0.12711 0.13555 Alpha virt. eigenvalues -- 0.13611 0.14838 0.18335 0.18890 0.20156 Alpha virt. eigenvalues -- 0.20272 0.20393 0.20427 0.20697 0.20976 Alpha virt. eigenvalues -- 0.21186 0.21356 0.22128 0.22396 0.22813 Alpha virt. eigenvalues -- 0.23213 0.23523 0.26752 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095522 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.413743 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.914684 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.045793 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843554 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250486 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839194 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850358 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.821064 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.357960 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.312984 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851043 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.835789 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843089 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839248 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.837329 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.652840 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.822884 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.572436 Mulliken charges: 1 1 C -0.095522 2 C -0.413743 3 C 0.085316 4 C -0.045793 5 C 0.156446 6 C -0.250486 7 H 0.160806 8 H 0.149642 9 H 0.178936 10 C -0.357960 11 C -0.312984 12 H 0.148957 13 H 0.164211 14 H 0.156911 15 H 0.160752 16 H 0.162671 17 O -0.652840 18 S 1.177116 19 O -0.572436 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054120 2 C -0.234807 3 C 0.085316 4 C -0.045793 5 C 0.305403 6 C -0.086275 10 C -0.034483 11 C 0.004678 17 O -0.652840 18 S 1.177116 19 O -0.572436 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7521 Y= -1.5060 Z= 3.4681 Tot= 3.8551 N-N= 3.528826972782D+02 E-N=-6.338401484238D+02 KE=-3.453725207371D+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 0.000049449 0.000064412 -0.000013073 2 6 -0.000000792 0.000053814 -0.000031138 3 6 0.000095410 0.000226840 0.000066716 4 6 0.000091764 0.000109314 -0.000090454 5 6 -0.000048989 0.000050401 -0.000032994 6 6 0.000051809 0.000072978 -0.000035297 7 1 0.000026064 -0.000043867 -0.000007898 8 1 0.000012091 0.000014152 -0.000013186 9 1 -0.000000413 0.000004298 -0.000004282 10 6 0.000102231 -0.000250521 0.000107719 11 6 -0.000050966 -0.000032246 0.000110862 12 1 -0.000009926 0.000010513 0.000000084 13 1 0.000006556 0.000019163 -0.000004826 14 1 -0.000001774 -0.000000163 0.000011238 15 1 -0.000023837 -0.000040797 0.000010293 16 1 -0.000000082 -0.000034293 0.000021439 17 8 -0.000087499 -0.000265359 -0.000145929 18 16 -0.000145552 0.000099665 0.000005267 19 8 -0.000065542 -0.000058306 0.000045459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265359 RMS 0.000080401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000337986 RMS 0.000100554 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00859 0.01180 0.01251 0.01289 0.01765 Eigenvalues --- 0.01911 0.02063 0.02942 0.02943 0.02970 Eigenvalues --- 0.02970 0.04927 0.05168 0.05389 0.06953 Eigenvalues --- 0.08018 0.08269 0.10584 0.11366 0.12622 Eigenvalues --- 0.14127 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18132 0.20708 0.21643 Eigenvalues --- 0.24989 0.25000 0.28277 0.28594 0.29762 Eigenvalues --- 0.31002 0.31956 0.32769 0.33193 0.33870 Eigenvalues --- 0.35618 0.35744 0.35871 0.35907 0.35995 Eigenvalues --- 0.36057 0.37370 0.51696 0.58222 0.58707 Eigenvalues --- 0.93237 RFO step: Lambda=-1.69055765D-05 EMin= 8.59049936D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00599472 RMS(Int)= 0.00001362 Iteration 2 RMS(Cart)= 0.00002269 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82037 -0.00009 0.00000 -0.00024 -0.00024 2.82013 R2 2.53723 -0.00007 0.00000 0.00008 0.00008 2.53731 R3 2.04683 -0.00002 0.00000 -0.00006 -0.00006 2.04678 R4 2.85317 0.00005 0.00000 0.00011 0.00011 2.85329 R5 2.08715 0.00000 0.00000 0.00000 0.00000 2.08714 R6 3.55215 0.00027 0.00000 0.00134 0.00134 3.55350 R7 2.80492 -0.00003 0.00000 -0.00012 -0.00012 2.80481 R8 2.52376 -0.00021 0.00000 -0.00037 -0.00037 2.52339 R9 2.88488 0.00004 0.00000 0.00015 0.00015 2.88503 R10 2.51978 -0.00015 0.00000 -0.00025 -0.00025 2.51953 R11 2.86167 -0.00012 0.00000 -0.00012 -0.00012 2.86155 R12 2.09458 -0.00001 0.00000 -0.00003 -0.00003 2.09455 R13 2.72939 0.00002 0.00000 -0.00012 -0.00012 2.72927 R14 2.03992 -0.00002 0.00000 -0.00005 -0.00005 2.03988 R15 2.04089 -0.00004 0.00000 -0.00011 -0.00011 2.04078 R16 2.04228 -0.00002 0.00000 -0.00007 -0.00007 2.04221 R17 2.04284 -0.00001 0.00000 -0.00002 -0.00002 2.04281 R18 2.04484 -0.00004 0.00000 -0.00013 -0.00013 2.04471 R19 2.75176 -0.00019 0.00000 -0.00020 -0.00020 2.75156 R20 3.21630 0.00000 0.00000 -0.00033 -0.00034 3.21596 A1 2.02689 0.00003 0.00000 -0.00016 -0.00017 2.02673 A2 2.07110 -0.00002 0.00000 0.00005 0.00005 2.07115 A3 2.18518 -0.00001 0.00000 0.00011 0.00011 2.18529 A4 1.92820 -0.00016 0.00000 -0.00226 -0.00226 1.92594 A5 1.98885 0.00003 0.00000 -0.00025 -0.00025 1.98859 A6 1.83005 -0.00013 0.00000 -0.00086 -0.00086 1.82919 A7 1.97250 -0.00003 0.00000 -0.00005 -0.00005 1.97244 A8 1.80785 0.00029 0.00000 0.00345 0.00345 1.81130 A9 1.92215 0.00001 0.00000 0.00031 0.00031 1.92245 A10 1.96167 -0.00001 0.00000 -0.00007 -0.00007 1.96160 A11 2.13935 0.00004 0.00000 0.00024 0.00024 2.13958 A12 2.18192 -0.00003 0.00000 -0.00002 -0.00003 2.18189 A13 1.96049 0.00001 0.00000 0.00008 0.00008 1.96057 A14 2.19221 -0.00002 0.00000 -0.00009 -0.00010 2.19211 A15 2.13047 0.00001 0.00000 0.00004 0.00003 2.13050 A16 1.89751 -0.00014 0.00000 -0.00075 -0.00075 1.89676 A17 1.99576 0.00000 0.00000 -0.00008 -0.00007 1.99568 A18 1.89061 0.00027 0.00000 0.00153 0.00153 1.89214 A19 2.00230 0.00003 0.00000 -0.00001 -0.00001 2.00228 A20 1.86499 -0.00012 0.00000 -0.00037 -0.00037 1.86463 A21 1.80308 -0.00003 0.00000 -0.00017 -0.00017 1.80291 A22 2.00652 0.00002 0.00000 0.00011 0.00011 2.00663 A23 2.19883 0.00000 0.00000 -0.00002 -0.00002 2.19881 A24 2.07754 -0.00002 0.00000 -0.00011 -0.00011 2.07743 A25 2.15742 -0.00001 0.00000 -0.00005 -0.00005 2.15737 A26 2.15407 -0.00001 0.00000 -0.00004 -0.00004 2.15403 A27 1.97155 0.00002 0.00000 0.00012 0.00012 1.97167 A28 2.15654 0.00001 0.00000 0.00003 0.00003 2.15657 A29 2.15362 -0.00002 0.00000 -0.00010 -0.00010 2.15353 A30 1.97296 0.00001 0.00000 0.00007 0.00007 1.97303 A31 1.86504 0.00034 0.00000 0.00239 0.00239 1.86743 A32 1.69112 -0.00008 0.00000 -0.00002 -0.00002 1.69110 A33 1.94585 -0.00015 0.00000 -0.00082 -0.00082 1.94503 A34 2.03542 0.00006 0.00000 -0.00008 -0.00008 2.03533 D1 -0.88121 -0.00012 0.00000 -0.00147 -0.00146 -0.88267 D2 -3.12404 0.00003 0.00000 0.00076 0.00076 -3.12328 D3 1.05614 0.00008 0.00000 0.00111 0.00111 1.05725 D4 2.25576 -0.00013 0.00000 -0.00241 -0.00241 2.25335 D5 0.01293 0.00003 0.00000 -0.00019 -0.00019 0.01275 D6 -2.09007 0.00008 0.00000 0.00016 0.00016 -2.08992 D7 -0.03335 -0.00002 0.00000 -0.00137 -0.00136 -0.03472 D8 3.13466 -0.00001 0.00000 -0.00076 -0.00076 3.13390 D9 3.11321 -0.00001 0.00000 -0.00035 -0.00035 3.11286 D10 -0.00197 0.00000 0.00000 0.00026 0.00026 -0.00170 D11 0.85610 0.00014 0.00000 0.00528 0.00528 0.86138 D12 -2.30822 0.00017 0.00000 0.01258 0.01258 -2.29563 D13 3.10778 0.00002 0.00000 0.00298 0.00298 3.11076 D14 -0.05653 0.00006 0.00000 0.01028 0.01028 -0.04625 D15 -1.09559 0.00021 0.00000 0.00547 0.00547 -1.09012 D16 2.02328 0.00024 0.00000 0.01277 0.01277 2.03606 D17 -2.94644 0.00007 0.00000 0.00005 0.00005 -2.94639 D18 -0.93978 -0.00003 0.00000 -0.00018 -0.00019 -0.93996 D19 -0.92402 -0.00005 0.00000 -0.00137 -0.00137 -0.92539 D20 1.08265 -0.00014 0.00000 -0.00161 -0.00161 1.08103 D21 1.19008 0.00010 0.00000 0.00071 0.00071 1.19079 D22 -3.08644 0.00000 0.00000 0.00047 0.00047 -3.08597 D23 0.02186 -0.00007 0.00000 -0.00547 -0.00547 0.01639 D24 -3.12444 -0.00003 0.00000 0.00055 0.00055 -3.12389 D25 -3.09635 -0.00011 0.00000 -0.01299 -0.01299 -3.10934 D26 0.04054 -0.00007 0.00000 -0.00697 -0.00697 0.03357 D27 0.00995 0.00000 0.00000 -0.00328 -0.00328 0.00666 D28 -3.11207 -0.00005 0.00000 -0.00498 -0.00498 -3.11705 D29 3.12588 0.00004 0.00000 0.00496 0.00496 3.13085 D30 0.00386 0.00000 0.00000 0.00327 0.00327 0.00713 D31 -0.89172 -0.00004 0.00000 0.00263 0.00263 -0.88909 D32 3.12871 0.00004 0.00000 0.00336 0.00336 3.13207 D33 1.12883 -0.00011 0.00000 0.00262 0.00262 1.13145 D34 2.25439 -0.00009 0.00000 -0.00314 -0.00314 2.25124 D35 -0.00837 0.00000 0.00000 -0.00241 -0.00241 -0.01078 D36 -2.00825 -0.00015 0.00000 -0.00316 -0.00316 -2.01141 D37 -3.12860 -0.00003 0.00000 -0.00347 -0.00347 -3.13207 D38 0.00039 -0.00001 0.00000 -0.00291 -0.00291 -0.00252 D39 0.00786 0.00002 0.00000 0.00310 0.00310 0.01096 D40 3.13685 0.00004 0.00000 0.00366 0.00366 3.14051 D41 0.92731 0.00011 0.00000 0.00135 0.00135 0.92866 D42 -2.23873 0.00010 0.00000 0.00079 0.00079 -2.23794 D43 -3.09673 0.00001 0.00000 0.00058 0.00058 -3.09615 D44 0.02041 0.00000 0.00000 0.00002 0.00002 0.02043 D45 -1.10971 -0.00008 0.00000 0.00013 0.00013 -1.10958 D46 2.00743 -0.00009 0.00000 -0.00043 -0.00043 2.00700 D47 -1.00256 0.00014 0.00000 0.00100 0.00100 -1.00156 D48 1.03903 0.00006 0.00000 0.00071 0.00071 1.03974 D49 -3.12564 0.00002 0.00000 0.00044 0.00044 -3.12520 D50 -0.05811 -0.00001 0.00000 -0.00058 -0.00058 -0.05870 D51 1.88261 0.00029 0.00000 0.00183 0.00183 1.88444 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.018235 0.001800 NO RMS Displacement 0.005994 0.001200 NO Predicted change in Energy=-8.462474D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711962 0.391123 -0.000215 2 6 0 -1.014563 1.813995 -0.333353 3 6 0 0.208551 2.491300 -0.903468 4 6 0 0.839840 1.698752 -1.988047 5 6 0 0.083676 0.404120 -2.276020 6 6 0 -0.131127 -0.332601 -0.970607 7 1 0 0.156072 4.241610 0.312829 8 1 0 -0.965205 0.023321 0.986555 9 1 0 -1.474690 2.380284 0.495774 10 6 0 0.639182 3.679597 -0.472666 11 6 0 1.940650 2.039716 -2.658561 12 1 0 0.521759 -0.209895 -3.088176 13 1 0 0.161252 -1.369304 -0.899971 14 1 0 2.368040 1.440231 -3.450104 15 1 0 2.492418 2.951772 -2.472913 16 1 0 1.499578 4.186407 -0.885892 17 8 0 -2.315535 3.073554 -2.327785 18 16 0 -2.197978 1.724773 -1.791977 19 8 0 -1.224635 0.743556 -2.784947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492351 0.000000 3 C 2.464539 1.509894 0.000000 4 C 2.840679 2.487991 1.484240 0.000000 5 C 2.410912 2.639665 2.501162 1.526690 0.000000 6 C 1.342686 2.407161 2.845049 2.470700 1.514267 7 H 3.959511 2.771507 2.132069 3.496812 4.629656 8 H 1.083109 2.225108 3.322771 3.861801 3.448123 9 H 2.187355 1.104469 2.191690 3.462788 3.743871 10 C 3.586482 2.496948 1.335321 2.502077 3.780135 11 C 4.101343 3.767071 2.506880 1.333278 2.503969 12 H 3.379170 3.747727 3.488194 2.225846 1.108389 13 H 2.161288 3.440492 3.860895 3.325260 2.246010 14 H 4.742233 4.614741 3.500498 2.130690 2.769533 15 H 4.789489 4.262765 2.809135 2.129828 3.511600 16 H 4.481017 3.500649 2.130833 2.799719 4.271174 17 O 3.896724 2.693841 2.956131 3.458597 3.589537 18 S 2.682774 1.880430 2.677385 3.044250 2.680368 19 O 2.853379 2.683334 2.940849 2.410292 1.444265 6 7 8 9 10 6 C 0.000000 7 H 4.759527 0.000000 8 H 2.157046 4.416461 0.000000 9 H 3.363804 2.481408 2.460837 0.000000 10 C 4.115708 1.079934 4.251086 2.663559 0.000000 11 C 3.573421 4.106363 5.079046 4.661584 3.026742 12 H 2.219328 5.613952 4.343832 4.851755 4.688584 13 H 1.079457 5.740493 2.601401 4.322478 5.089440 14 H 3.941659 5.186539 5.727311 5.587506 4.107170 15 H 4.463969 3.857791 5.700780 4.987749 2.822268 16 H 4.804977 1.801386 5.187726 3.743976 1.080692 17 O 4.267958 3.800795 4.702357 3.026570 3.541060 18 S 3.029738 4.038097 3.483520 2.487296 3.689362 19 O 2.376069 4.872264 3.848411 3.674852 4.176218 11 12 13 14 15 11 C 0.000000 12 H 2.694173 0.000000 13 H 4.228512 2.502486 0.000000 14 H 1.081010 2.502531 4.389371 0.000000 15 H 1.082016 3.776001 5.155597 1.804197 0.000000 16 H 2.818720 5.013347 5.714651 3.856279 2.242473 17 O 4.392419 4.405618 5.283191 5.085589 4.811684 18 S 4.240094 3.580508 3.991861 4.866093 4.895816 19 O 3.422723 2.012687 3.152458 3.719557 4.334751 16 17 18 19 16 H 0.000000 17 O 4.227598 0.000000 18 S 4.533492 1.456063 0.000000 19 O 4.783406 2.613035 1.701815 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 -0.339900 -0.998419 1.699246 2 6 0 -0.463820 0.389914 1.166061 3 6 0 0.838927 0.831437 0.543415 4 6 0 1.381944 -0.173626 -0.404186 5 6 0 0.477730 -1.396924 -0.533504 6 6 0 0.160065 -1.913936 0.853864 7 1 0 0.985042 2.727863 1.506710 8 1 0 -0.647287 -1.192562 2.719514 9 1 0 -0.861436 1.116669 1.896527 10 6 0 1.405483 2.008666 0.819512 11 6 0 2.523669 -0.062262 -1.083666 12 1 0 0.847481 -2.165624 -1.241256 13 1 0 0.323713 -2.957965 1.073975 14 1 0 2.884329 -0.812538 -1.773298 15 1 0 3.179794 0.794882 -1.009080 16 1 0 2.325721 2.347407 0.365296 17 8 0 -1.579252 1.504606 -1.017983 18 16 0 -1.632357 0.239273 -0.299492 19 8 0 -0.773776 -0.979055 -1.120888 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3589988 1.1216344 0.9667425 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8244486105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_fIRCprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002495 -0.002413 0.001595 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323537230079E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093960 -0.000113887 0.000000143 2 6 -0.000140794 0.000209839 -0.000239903 3 6 -0.000048185 0.000001616 0.000073020 4 6 0.000009169 -0.000114892 0.000072587 5 6 -0.000061424 0.000082633 -0.000118036 6 6 -0.000031839 -0.000036388 0.000047446 7 1 -0.000014393 0.000013693 -0.000029274 8 1 0.000001017 -0.000010243 -0.000007964 9 1 -0.000053288 0.000039369 -0.000082626 10 6 0.000117989 -0.000049564 0.000149855 11 6 0.000036064 0.000002635 -0.000017743 12 1 0.000004501 0.000010465 -0.000020019 13 1 0.000008746 0.000000409 0.000005840 14 1 -0.000010738 0.000010791 -0.000026095 15 1 -0.000018418 0.000020596 -0.000028465 16 1 -0.000017416 0.000018066 -0.000017365 17 8 0.000045290 -0.000236721 -0.000011133 18 16 0.000007804 0.000154226 0.000229696 19 8 0.000071954 -0.000002643 0.000020037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239903 RMS 0.000083361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000218838 RMS 0.000049490 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.05D-05 DEPred=-8.46D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-02 DXNew= 5.0454D-01 9.3070D-02 Trust test= 1.24D+00 RLast= 3.10D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00633 0.01204 0.01257 0.01297 0.01767 Eigenvalues --- 0.01906 0.02068 0.02942 0.02956 0.02970 Eigenvalues --- 0.03059 0.04955 0.05273 0.05362 0.07036 Eigenvalues --- 0.07708 0.08236 0.10415 0.11294 0.12084 Eigenvalues --- 0.13432 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.18318 0.20707 0.22688 Eigenvalues --- 0.24997 0.25029 0.28306 0.28585 0.29780 Eigenvalues --- 0.31331 0.32101 0.32773 0.33196 0.34131 Eigenvalues --- 0.35618 0.35752 0.35874 0.35909 0.35995 Eigenvalues --- 0.36059 0.37470 0.51661 0.58391 0.59007 Eigenvalues --- 0.93064 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-8.58177567D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31622 -0.31622 Iteration 1 RMS(Cart)= 0.00482747 RMS(Int)= 0.00000606 Iteration 2 RMS(Cart)= 0.00001010 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82013 0.00015 -0.00008 0.00062 0.00054 2.82067 R2 2.53731 -0.00003 0.00003 0.00004 0.00006 2.53737 R3 2.04678 0.00000 -0.00002 -0.00001 -0.00003 2.04675 R4 2.85329 -0.00004 0.00004 -0.00022 -0.00019 2.85310 R5 2.08714 -0.00002 0.00000 -0.00008 -0.00008 2.08707 R6 3.55350 -0.00018 0.00042 -0.00114 -0.00072 3.55278 R7 2.80481 0.00006 -0.00004 0.00027 0.00023 2.80504 R8 2.52339 0.00005 -0.00012 0.00013 0.00002 2.52341 R9 2.88503 -0.00002 0.00005 -0.00002 0.00002 2.88505 R10 2.51953 0.00005 -0.00008 0.00013 0.00005 2.51958 R11 2.86155 0.00003 -0.00004 0.00030 0.00026 2.86181 R12 2.09455 0.00001 -0.00001 0.00005 0.00004 2.09459 R13 2.72927 -0.00008 -0.00004 -0.00040 -0.00043 2.72883 R14 2.03988 0.00000 -0.00001 0.00001 0.00000 2.03988 R15 2.04078 -0.00001 -0.00004 -0.00002 -0.00005 2.04072 R16 2.04221 0.00000 -0.00002 0.00001 -0.00001 2.04220 R17 2.04281 0.00001 -0.00001 0.00003 0.00003 2.04284 R18 2.04471 0.00000 -0.00004 0.00002 -0.00002 2.04470 R19 2.75156 -0.00022 -0.00006 -0.00029 -0.00036 2.75120 R20 3.21596 0.00003 -0.00011 -0.00009 -0.00019 3.21577 A1 2.02673 0.00002 -0.00005 -0.00002 -0.00008 2.02665 A2 2.07115 0.00000 0.00002 0.00011 0.00013 2.07128 A3 2.18529 -0.00002 0.00004 -0.00009 -0.00005 2.18524 A4 1.92594 -0.00006 -0.00071 -0.00111 -0.00182 1.92412 A5 1.98859 0.00006 -0.00008 0.00073 0.00065 1.98924 A6 1.82919 -0.00006 -0.00027 -0.00017 -0.00044 1.82875 A7 1.97244 -0.00002 -0.00002 0.00000 -0.00001 1.97243 A8 1.81130 0.00013 0.00109 0.00154 0.00263 1.81393 A9 1.92245 -0.00004 0.00010 -0.00095 -0.00085 1.92160 A10 1.96160 -0.00002 -0.00002 -0.00016 -0.00020 1.96140 A11 2.13958 0.00000 0.00007 0.00004 0.00012 2.13970 A12 2.18189 0.00002 -0.00001 0.00013 0.00012 2.18201 A13 1.96057 0.00002 0.00003 0.00020 0.00022 1.96079 A14 2.19211 0.00000 -0.00003 -0.00002 -0.00005 2.19205 A15 2.13050 -0.00002 0.00001 -0.00017 -0.00016 2.13034 A16 1.89676 -0.00003 -0.00024 0.00006 -0.00018 1.89657 A17 1.99568 -0.00001 -0.00002 -0.00005 -0.00007 1.99561 A18 1.89214 0.00006 0.00048 0.00008 0.00057 1.89271 A19 2.00228 0.00002 0.00000 0.00033 0.00032 2.00261 A20 1.86463 -0.00005 -0.00012 -0.00035 -0.00046 1.86416 A21 1.80291 0.00001 -0.00005 -0.00012 -0.00018 1.80273 A22 2.00663 -0.00002 0.00003 -0.00009 -0.00005 2.00658 A23 2.19881 0.00001 0.00000 0.00002 0.00001 2.19883 A24 2.07743 0.00001 -0.00003 0.00007 0.00003 2.07747 A25 2.15737 0.00000 -0.00002 0.00000 -0.00002 2.15735 A26 2.15403 0.00000 -0.00001 0.00003 0.00002 2.15405 A27 1.97167 -0.00001 0.00004 -0.00006 -0.00003 1.97164 A28 2.15657 0.00000 0.00001 0.00000 0.00001 2.15658 A29 2.15353 0.00000 -0.00003 0.00002 -0.00001 2.15352 A30 1.97303 0.00000 0.00002 -0.00005 -0.00002 1.97300 A31 1.86743 0.00006 0.00075 0.00036 0.00112 1.86855 A32 1.69110 0.00002 -0.00001 0.00023 0.00022 1.69131 A33 1.94503 -0.00010 -0.00026 -0.00114 -0.00140 1.94362 A34 2.03533 0.00002 -0.00003 -0.00004 -0.00007 2.03527 D1 -0.88267 -0.00005 -0.00046 -0.00079 -0.00125 -0.88392 D2 -3.12328 -0.00002 0.00024 -0.00044 -0.00020 -3.12348 D3 1.05725 0.00003 0.00035 0.00042 0.00077 1.05802 D4 2.25335 -0.00004 -0.00076 -0.00094 -0.00170 2.25165 D5 0.01275 -0.00001 -0.00006 -0.00059 -0.00065 0.01210 D6 -2.08992 0.00004 0.00005 0.00028 0.00033 -2.08959 D7 -0.03472 0.00000 -0.00043 -0.00067 -0.00110 -0.03581 D8 3.13390 0.00001 -0.00024 -0.00040 -0.00064 3.13326 D9 3.11286 -0.00001 -0.00011 -0.00051 -0.00062 3.11224 D10 -0.00170 -0.00001 0.00008 -0.00024 -0.00016 -0.00187 D11 0.86138 0.00005 0.00167 0.00317 0.00484 0.86622 D12 -2.29563 0.00003 0.00398 0.00396 0.00793 -2.28770 D13 3.11076 0.00007 0.00094 0.00324 0.00418 3.11494 D14 -0.04625 0.00005 0.00325 0.00402 0.00727 -0.03898 D15 -1.09012 0.00009 0.00173 0.00306 0.00479 -1.08533 D16 2.03606 0.00007 0.00404 0.00384 0.00788 2.04394 D17 -2.94639 0.00007 0.00002 0.00146 0.00147 -2.94492 D18 -0.93996 -0.00002 -0.00006 0.00041 0.00035 -0.93962 D19 -0.92539 0.00002 -0.00043 0.00080 0.00036 -0.92503 D20 1.08103 -0.00006 -0.00051 -0.00025 -0.00076 1.08027 D21 1.19079 0.00005 0.00022 0.00121 0.00143 1.19222 D22 -3.08597 -0.00003 0.00015 0.00016 0.00031 -3.08567 D23 0.01639 -0.00005 -0.00173 -0.00374 -0.00547 0.01092 D24 -3.12389 -0.00008 0.00017 -0.00616 -0.00599 -3.12988 D25 -3.10934 -0.00003 -0.00411 -0.00454 -0.00865 -3.11799 D26 0.03357 -0.00006 -0.00220 -0.00697 -0.00917 0.02440 D27 0.00666 -0.00002 -0.00104 -0.00182 -0.00285 0.00381 D28 -3.11705 0.00004 -0.00157 0.00077 -0.00080 -3.11785 D29 3.13085 -0.00004 0.00157 -0.00093 0.00064 3.13148 D30 0.00713 0.00001 0.00103 0.00166 0.00269 0.00982 D31 -0.88909 -0.00003 0.00083 0.00213 0.00296 -0.88613 D32 3.13207 -0.00002 0.00106 0.00167 0.00273 3.13480 D33 1.13145 -0.00006 0.00083 0.00179 0.00262 1.13407 D34 2.25124 0.00001 -0.00099 0.00446 0.00346 2.25471 D35 -0.01078 0.00001 -0.00076 0.00400 0.00323 -0.00755 D36 -2.01141 -0.00003 -0.00100 0.00412 0.00312 -2.00828 D37 -3.13207 0.00004 -0.00110 0.00242 0.00132 -3.13074 D38 -0.00252 -0.00001 -0.00092 -0.00020 -0.00112 -0.00364 D39 0.01096 0.00000 0.00098 -0.00022 0.00076 0.01171 D40 3.14051 -0.00005 0.00116 -0.00284 -0.00169 3.13882 D41 0.92866 0.00003 0.00043 0.00025 0.00067 0.92933 D42 -2.23794 0.00002 0.00025 0.00000 0.00025 -2.23769 D43 -3.09615 0.00001 0.00018 0.00050 0.00068 -3.09547 D44 0.02043 0.00000 0.00001 0.00026 0.00026 0.02069 D45 -1.10958 -0.00001 0.00004 0.00030 0.00035 -1.10923 D46 2.00700 -0.00001 -0.00014 0.00006 -0.00008 2.00693 D47 -1.00156 0.00005 0.00032 0.00091 0.00123 -1.00033 D48 1.03974 0.00002 0.00022 0.00084 0.00106 1.04080 D49 -3.12520 0.00002 0.00014 0.00099 0.00113 -3.12407 D50 -0.05870 0.00002 -0.00018 -0.00087 -0.00106 -0.05975 D51 1.88444 0.00007 0.00058 -0.00069 -0.00011 1.88433 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.015614 0.001800 NO RMS Displacement 0.004827 0.001200 NO Predicted change in Energy=-2.625602D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713155 0.393381 0.000120 2 6 0 -1.016519 1.815776 -0.335630 3 6 0 0.208692 2.491377 -0.902994 4 6 0 0.839030 1.699446 -1.988742 5 6 0 0.084429 0.403536 -2.275130 6 6 0 -0.130265 -0.331218 -0.968430 7 1 0 0.161608 4.237358 0.319679 8 1 0 -0.967108 0.026819 0.987153 9 1 0 -1.478542 2.383409 0.491467 10 6 0 0.643814 3.676101 -0.466871 11 6 0 1.937694 2.042224 -2.661903 12 1 0 0.523597 -0.211138 -3.086225 13 1 0 0.163419 -1.367408 -0.895735 14 1 0 2.363777 1.443793 -3.454965 15 1 0 2.487562 2.955883 -2.478569 16 1 0 1.506280 4.181384 -0.877630 17 8 0 -2.316390 3.069101 -2.335541 18 16 0 -2.198522 1.722578 -1.794661 19 8 0 -1.224077 0.739911 -2.784938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492637 0.000000 3 C 2.463129 1.509795 0.000000 4 C 2.840889 2.487845 1.484361 0.000000 5 C 2.411017 2.639729 2.501454 1.526703 0.000000 6 C 1.342719 2.407377 2.843627 2.470660 1.514405 7 H 3.955185 2.771547 2.132041 3.496957 4.630030 8 H 1.083094 2.225435 3.321025 3.862093 3.448207 9 H 2.188024 1.104428 2.191560 3.462713 3.743906 10 C 3.582694 2.496946 1.335330 2.502272 3.780528 11 C 4.102688 3.766988 2.506980 1.333307 2.503893 12 H 3.379427 3.747814 3.488445 2.225825 1.108408 13 H 2.161323 3.440731 3.859057 3.325162 2.246155 14 H 4.744311 4.614654 3.500626 2.130733 2.769399 15 H 4.791127 4.262700 2.809172 2.129841 3.511539 16 H 4.477198 3.500626 2.130846 2.799966 4.271627 17 O 3.896813 2.694464 2.960067 3.457297 3.587871 18 S 2.682222 1.880050 2.679702 3.043834 2.680034 19 O 2.852660 2.683221 2.943157 2.410611 1.444036 6 7 8 9 10 6 C 0.000000 7 H 4.755660 0.000000 8 H 2.157035 4.410007 0.000000 9 H 3.364275 2.481276 2.461866 0.000000 10 C 4.112100 1.079905 4.245764 2.663430 0.000000 11 C 3.574567 4.106450 5.080880 4.661633 3.026854 12 H 2.219687 5.614298 4.344103 4.851815 4.688933 13 H 1.079456 5.735036 2.601389 4.323076 5.084455 14 H 3.943826 5.186666 5.730185 5.587541 4.107332 15 H 4.465262 3.857776 5.703103 4.987867 2.822242 16 H 4.801052 1.801340 5.182227 3.743835 1.080686 17 O 4.267354 3.815167 4.702801 3.027233 3.552912 18 S 3.029591 4.045340 3.482882 2.486253 3.695694 19 O 2.375593 4.877593 3.847492 3.674325 4.181347 11 12 13 14 15 11 C 0.000000 12 H 2.693949 0.000000 13 H 4.230010 2.502985 0.000000 14 H 1.081024 2.502205 4.392503 0.000000 15 H 1.082007 3.775768 5.157310 1.804186 0.000000 16 H 2.818822 5.013762 5.709001 3.856471 2.242270 17 O 4.388419 4.403297 5.282529 5.079242 4.807414 18 S 4.238227 3.580129 3.991847 4.863014 4.893685 19 O 3.421689 2.012369 3.151987 3.717134 4.333666 16 17 18 19 16 H 0.000000 17 O 4.239751 0.000000 18 S 4.540070 1.455874 0.000000 19 O 4.789198 2.611558 1.701712 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 -0.341373 -0.990521 1.702561 2 6 0 -0.460293 0.396788 1.164793 3 6 0 0.844962 0.828989 0.541100 4 6 0 1.379518 -0.179901 -0.407435 5 6 0 0.470061 -1.399960 -0.530585 6 6 0 0.153622 -1.910884 0.859468 7 1 0 1.008060 2.722241 1.507845 8 1 0 -0.647703 -1.180010 2.724006 9 1 0 -0.853987 1.128084 1.892785 10 6 0 1.422241 2.000431 0.819631 11 6 0 2.518185 -0.073901 -1.092932 12 1 0 0.835023 -2.172382 -1.236796 13 1 0 0.313792 -2.954737 1.082940 14 1 0 2.872064 -0.826208 -1.783886 15 1 0 3.177244 0.781456 -1.024037 16 1 0 2.344890 2.332247 0.365211 17 8 0 -1.575181 1.506497 -1.022833 18 16 0 -1.632422 0.245563 -0.297340 19 8 0 -0.781341 -0.979741 -1.115946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3589720 1.1201719 0.9673022 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8109701360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_fIRCprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001177 -0.001058 0.002351 Ang= 0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323570872736E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075647 -0.000089399 0.000001870 2 6 -0.000129431 0.000044299 -0.000183862 3 6 0.000043798 -0.000009702 0.000023325 4 6 -0.000006221 -0.000047223 0.000050342 5 6 0.000017489 0.000009613 -0.000002181 6 6 -0.000071434 -0.000021486 0.000041069 7 1 0.000007322 -0.000001590 0.000005772 8 1 0.000001418 0.000007875 -0.000007329 9 1 -0.000034887 0.000012692 -0.000020512 10 6 -0.000015262 0.000014481 -0.000022795 11 6 -0.000089543 0.000075874 -0.000103760 12 1 0.000025339 -0.000007546 0.000012141 13 1 0.000006059 0.000005689 0.000004566 14 1 0.000019650 -0.000020033 0.000018351 15 1 0.000019102 -0.000000959 0.000015062 16 1 0.000015525 -0.000010028 0.000020343 17 8 0.000044169 -0.000041325 -0.000004119 18 16 0.000009093 0.000077536 0.000225304 19 8 0.000062169 0.000001234 -0.000073586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225304 RMS 0.000056504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184265 RMS 0.000026916 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.36D-06 DEPred=-2.63D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 5.0454D-01 7.2288D-02 Trust test= 1.28D+00 RLast= 2.41D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00381 0.01210 0.01284 0.01398 0.01768 Eigenvalues --- 0.01906 0.02078 0.02942 0.02958 0.02971 Eigenvalues --- 0.03282 0.04952 0.05275 0.05325 0.06997 Eigenvalues --- 0.07799 0.08418 0.10459 0.11242 0.12614 Eigenvalues --- 0.13500 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16012 0.18469 0.20727 0.23243 Eigenvalues --- 0.24998 0.25030 0.28356 0.28667 0.29797 Eigenvalues --- 0.31378 0.32230 0.32773 0.33206 0.34090 Eigenvalues --- 0.35618 0.35763 0.35873 0.35910 0.35998 Eigenvalues --- 0.36059 0.37426 0.51627 0.58394 0.59005 Eigenvalues --- 0.92966 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.56853545D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38975 -0.38777 -0.00198 Iteration 1 RMS(Cart)= 0.00391343 RMS(Int)= 0.00000366 Iteration 2 RMS(Cart)= 0.00000614 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82067 0.00008 0.00021 0.00012 0.00033 2.82101 R2 2.53737 -0.00003 0.00002 -0.00012 -0.00010 2.53727 R3 2.04675 -0.00001 -0.00001 -0.00004 -0.00005 2.04670 R4 2.85310 0.00001 -0.00007 0.00005 -0.00003 2.85307 R5 2.08707 0.00001 -0.00003 0.00003 0.00000 2.08707 R6 3.55278 -0.00018 -0.00028 -0.00072 -0.00100 3.55178 R7 2.80504 -0.00002 0.00009 -0.00010 -0.00001 2.80502 R8 2.52341 0.00001 0.00001 -0.00005 -0.00004 2.52337 R9 2.88505 -0.00002 0.00001 -0.00001 0.00000 2.88505 R10 2.51958 0.00001 0.00002 -0.00003 -0.00001 2.51957 R11 2.86181 0.00003 0.00010 0.00012 0.00023 2.86204 R12 2.09459 0.00001 0.00001 0.00001 0.00003 2.09461 R13 2.72883 -0.00001 -0.00017 -0.00003 -0.00020 2.72863 R14 2.03988 0.00000 0.00000 -0.00002 -0.00002 2.03985 R15 2.04072 0.00000 -0.00002 -0.00001 -0.00003 2.04069 R16 2.04220 0.00000 0.00000 -0.00001 -0.00001 2.04219 R17 2.04284 0.00001 0.00001 0.00001 0.00002 2.04286 R18 2.04470 0.00001 -0.00001 0.00003 0.00002 2.04471 R19 2.75120 -0.00004 -0.00014 -0.00004 -0.00018 2.75103 R20 3.21577 0.00007 -0.00008 0.00029 0.00021 3.21598 A1 2.02665 0.00001 -0.00003 -0.00008 -0.00012 2.02653 A2 2.07128 -0.00001 0.00005 -0.00002 0.00003 2.07131 A3 2.18524 0.00000 -0.00002 0.00010 0.00008 2.18532 A4 1.92412 -0.00001 -0.00071 -0.00044 -0.00116 1.92296 A5 1.98924 0.00001 0.00025 0.00001 0.00026 1.98951 A6 1.82875 0.00002 -0.00017 0.00028 0.00011 1.82886 A7 1.97243 0.00000 -0.00001 0.00006 0.00006 1.97249 A8 1.81393 0.00001 0.00103 0.00043 0.00146 1.81540 A9 1.92160 -0.00003 -0.00033 -0.00029 -0.00063 1.92097 A10 1.96140 -0.00001 -0.00008 -0.00012 -0.00020 1.96120 A11 2.13970 0.00001 0.00005 0.00010 0.00015 2.13985 A12 2.18201 0.00000 0.00005 0.00001 0.00006 2.18208 A13 1.96079 0.00001 0.00008 0.00011 0.00019 1.96098 A14 2.19205 -0.00001 -0.00002 -0.00008 -0.00010 2.19195 A15 2.13034 0.00000 -0.00006 -0.00002 -0.00008 2.13026 A16 1.89657 0.00002 -0.00007 0.00051 0.00043 1.89701 A17 1.99561 -0.00001 -0.00003 -0.00009 -0.00012 1.99550 A18 1.89271 -0.00004 0.00022 -0.00054 -0.00032 1.89239 A19 2.00261 0.00000 0.00013 -0.00014 -0.00001 2.00259 A20 1.86416 0.00000 -0.00018 -0.00007 -0.00025 1.86391 A21 1.80273 0.00002 -0.00007 0.00027 0.00020 1.80293 A22 2.00658 -0.00001 -0.00002 0.00003 0.00001 2.00658 A23 2.19883 0.00000 0.00000 -0.00002 -0.00001 2.19881 A24 2.07747 0.00001 0.00001 0.00000 0.00001 2.07748 A25 2.15735 0.00000 -0.00001 0.00002 0.00001 2.15736 A26 2.15405 0.00000 0.00001 0.00002 0.00002 2.15407 A27 1.97164 0.00000 -0.00001 -0.00001 -0.00002 1.97162 A28 2.15658 0.00000 0.00000 -0.00002 -0.00001 2.15657 A29 2.15352 0.00000 0.00000 0.00002 0.00002 2.15354 A30 1.97300 0.00000 -0.00001 0.00002 0.00001 1.97301 A31 1.86855 -0.00002 0.00044 -0.00004 0.00040 1.86894 A32 1.69131 0.00001 0.00008 0.00012 0.00021 1.69152 A33 1.94362 -0.00003 -0.00055 -0.00054 -0.00109 1.94253 A34 2.03527 -0.00002 -0.00003 -0.00025 -0.00028 2.03499 D1 -0.88392 -0.00001 -0.00049 -0.00046 -0.00095 -0.88487 D2 -3.12348 -0.00001 -0.00008 -0.00018 -0.00026 -3.12373 D3 1.05802 0.00001 0.00030 -0.00002 0.00029 1.05831 D4 2.25165 0.00000 -0.00067 -0.00064 -0.00131 2.25035 D5 0.01210 0.00000 -0.00025 -0.00036 -0.00061 0.01148 D6 -2.08959 0.00001 0.00013 -0.00019 -0.00007 -2.08966 D7 -0.03581 0.00002 -0.00043 -0.00012 -0.00055 -0.03637 D8 3.13326 0.00000 -0.00025 -0.00039 -0.00065 3.13262 D9 3.11224 0.00001 -0.00024 0.00007 -0.00017 3.11207 D10 -0.00187 0.00000 -0.00006 -0.00020 -0.00027 -0.00213 D11 0.86622 0.00001 0.00190 0.00208 0.00398 0.87019 D12 -2.28770 0.00000 0.00312 0.00216 0.00527 -2.28243 D13 3.11494 0.00002 0.00163 0.00178 0.00341 3.11835 D14 -0.03898 0.00001 0.00285 0.00185 0.00471 -0.03427 D15 -1.08533 -0.00001 0.00188 0.00172 0.00360 -1.08173 D16 2.04394 -0.00002 0.00310 0.00180 0.00490 2.04884 D17 -2.94492 0.00003 0.00057 0.00099 0.00156 -2.94335 D18 -0.93962 0.00000 0.00014 0.00044 0.00058 -0.93904 D19 -0.92503 0.00003 0.00014 0.00079 0.00093 -0.92410 D20 1.08027 0.00000 -0.00030 0.00024 -0.00006 1.08021 D21 1.19222 0.00002 0.00056 0.00097 0.00152 1.19374 D22 -3.08567 -0.00001 0.00012 0.00042 0.00054 -3.08513 D23 0.01092 -0.00003 -0.00214 -0.00274 -0.00488 0.00604 D24 -3.12988 -0.00004 -0.00233 -0.00390 -0.00624 -3.13611 D25 -3.11799 -0.00002 -0.00340 -0.00282 -0.00622 -3.12420 D26 0.02440 -0.00003 -0.00359 -0.00398 -0.00757 0.01683 D27 0.00381 0.00001 -0.00112 0.00059 -0.00053 0.00328 D28 -3.11785 -0.00002 -0.00032 -0.00136 -0.00168 -3.11954 D29 3.13148 0.00000 0.00026 0.00067 0.00093 3.13242 D30 0.00982 -0.00003 0.00105 -0.00128 -0.00022 0.00960 D31 -0.88613 0.00002 0.00116 0.00202 0.00318 -0.88295 D32 3.13480 0.00001 0.00107 0.00184 0.00291 3.13772 D33 1.13407 0.00001 0.00103 0.00191 0.00294 1.13701 D34 2.25471 0.00003 0.00134 0.00313 0.00448 2.25918 D35 -0.00755 0.00002 0.00126 0.00296 0.00421 -0.00334 D36 -2.00828 0.00003 0.00121 0.00303 0.00424 -2.00405 D37 -3.13074 -0.00002 0.00051 -0.00080 -0.00029 -3.13104 D38 -0.00364 0.00002 -0.00044 0.00171 0.00127 -0.00237 D39 0.01171 -0.00003 0.00030 -0.00207 -0.00177 0.00994 D40 3.13882 0.00001 -0.00065 0.00044 -0.00021 3.13861 D41 0.92933 -0.00002 0.00026 -0.00042 -0.00016 0.92918 D42 -2.23769 -0.00001 0.00010 -0.00017 -0.00007 -2.23776 D43 -3.09547 -0.00001 0.00027 -0.00022 0.00005 -3.09542 D44 0.02069 0.00000 0.00010 0.00004 0.00014 0.02083 D45 -1.10923 0.00001 0.00013 -0.00001 0.00013 -1.10910 D46 2.00693 0.00002 -0.00003 0.00024 0.00021 2.00714 D47 -1.00033 -0.00002 0.00048 0.00027 0.00076 -0.99957 D48 1.04080 0.00000 0.00042 0.00055 0.00097 1.04177 D49 -3.12407 0.00000 0.00044 0.00049 0.00094 -3.12313 D50 -0.05975 0.00002 -0.00041 -0.00071 -0.00112 -0.06088 D51 1.88433 -0.00001 -0.00004 -0.00085 -0.00089 1.88344 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.012336 0.001800 NO RMS Displacement 0.003914 0.001200 NO Predicted change in Energy=-9.715245D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714389 0.394765 0.000563 2 6 0 -1.018019 1.816786 -0.337308 3 6 0 0.208863 2.491167 -0.902472 4 6 0 0.838304 1.699933 -1.989239 5 6 0 0.085357 0.402706 -2.274005 6 6 0 -0.129942 -0.330562 -0.966431 7 1 0 0.165711 4.233927 0.324887 8 1 0 -0.969118 0.029327 0.987782 9 1 0 -1.481615 2.385352 0.488268 10 6 0 0.646858 3.673532 -0.462904 11 6 0 1.934284 2.045060 -2.665558 12 1 0 0.525814 -0.212683 -3.083878 13 1 0 0.164674 -1.366355 -0.892041 14 1 0 2.359990 1.446981 -3.459105 15 1 0 2.482901 2.959762 -2.483626 16 1 0 1.511483 4.177182 -0.871102 17 8 0 -2.314634 3.066715 -2.341270 18 16 0 -2.198187 1.721531 -1.797011 19 8 0 -1.223015 0.737187 -2.785095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492813 0.000000 3 C 2.462269 1.509781 0.000000 4 C 2.841413 2.487662 1.484355 0.000000 5 C 2.411082 2.639669 2.501605 1.526702 0.000000 6 C 1.342667 2.407400 2.842715 2.471142 1.514525 7 H 3.952079 2.771695 2.132014 3.496954 4.630222 8 H 1.083067 2.225593 3.319843 3.862687 3.448273 9 H 2.188363 1.104430 2.191591 3.462638 3.743854 10 C 3.580239 2.497018 1.335308 2.502288 3.780698 11 C 4.104528 3.766822 2.506903 1.333302 2.503831 12 H 3.379477 3.747773 3.488523 2.225754 1.108422 13 H 2.161258 3.440767 3.857789 3.325619 2.246262 14 H 4.746395 4.614468 3.500578 2.130732 2.769283 15 H 4.793023 4.262571 2.809070 2.129856 3.511508 16 H 4.474482 3.500684 2.130833 2.800029 4.271843 17 O 3.896701 2.694327 2.961323 3.454423 3.586283 18 S 2.682020 1.879522 2.680752 3.042646 2.679813 19 O 2.852339 2.683135 2.944654 2.410249 1.443928 6 7 8 9 10 6 C 0.000000 7 H 4.752838 0.000000 8 H 2.157008 4.405216 0.000000 9 H 3.364425 2.481452 2.462321 0.000000 10 C 4.109711 1.079889 4.242181 2.663556 0.000000 11 C 3.576540 4.106307 5.083288 4.661629 3.026727 12 H 2.219795 5.614418 4.344169 4.851781 4.689011 13 H 1.079444 5.730975 2.601374 4.323289 5.081055 14 H 3.946244 5.186572 5.733019 5.587506 4.107258 15 H 4.467108 3.857539 5.705660 4.987933 2.822027 16 H 4.798241 1.801309 5.178179 3.743952 1.080678 17 O 4.266679 3.823989 4.703055 3.027286 3.559062 18 S 3.029618 4.050012 3.482706 2.485283 3.699248 19 O 2.375381 4.881366 3.847094 3.673993 4.184629 11 12 13 14 15 11 C 0.000000 12 H 2.693730 0.000000 13 H 4.232568 2.503104 0.000000 14 H 1.081036 2.501895 4.395918 0.000000 15 H 1.082016 3.775566 5.159710 1.804210 0.000000 16 H 2.818649 5.013864 5.704835 3.856387 2.241873 17 O 4.382037 4.401597 5.281982 5.072001 4.800837 18 S 4.235135 3.580138 3.992132 4.859518 4.890525 19 O 3.419555 2.012443 3.151860 3.714299 4.331805 16 17 18 19 16 H 0.000000 17 O 4.246611 0.000000 18 S 4.544137 1.455781 0.000000 19 O 4.793163 2.610615 1.701823 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 -0.344643 -0.986284 1.704248 2 6 0 -0.458400 0.400724 1.164100 3 6 0 0.849416 0.825792 0.540903 4 6 0 1.377411 -0.185140 -0.409121 5 6 0 0.463823 -1.402454 -0.528800 6 6 0 0.146559 -1.909825 0.862496 7 1 0 1.025687 2.715628 1.511952 8 1 0 -0.651071 -1.172826 2.726177 9 1 0 -0.849287 1.134920 1.890687 10 6 0 1.434798 1.992550 0.822064 11 6 0 2.513287 -0.082246 -1.099696 12 1 0 0.825573 -2.177430 -1.233886 13 1 0 0.303341 -2.953795 1.087764 14 1 0 2.862561 -0.836034 -1.791398 15 1 0 3.175144 0.771176 -1.033543 16 1 0 2.360219 2.318579 0.369111 17 8 0 -1.568447 1.510314 -1.025877 18 16 0 -1.631590 0.251871 -0.296745 19 8 0 -0.786582 -0.978922 -1.113637 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3584488 1.1196994 0.9681605 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8159645645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_fIRCprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000411 -0.000465 0.002111 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323582967832E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032177 -0.000027872 0.000037578 2 6 -0.000091677 -0.000026811 -0.000077947 3 6 0.000027845 0.000011199 -0.000021420 4 6 -0.000015270 -0.000027156 0.000015074 5 6 0.000035331 -0.000027723 0.000052938 6 6 -0.000020451 -0.000013043 -0.000027018 7 1 -0.000009432 0.000011620 -0.000008259 8 1 -0.000003388 0.000010455 -0.000000046 9 1 -0.000009279 0.000004075 0.000018905 10 6 0.000008410 0.000001569 0.000017023 11 6 0.000005684 0.000013101 -0.000021387 12 1 0.000017689 -0.000011768 0.000024510 13 1 -0.000001772 -0.000002334 -0.000005704 14 1 -0.000003538 0.000000410 -0.000007596 15 1 -0.000006483 0.000018135 -0.000013913 16 1 -0.000000323 0.000003622 -0.000000955 17 8 0.000011827 0.000078857 -0.000014189 18 16 0.000002041 0.000001746 0.000130990 19 8 0.000020609 -0.000018084 -0.000098583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130990 RMS 0.000033757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085447 RMS 0.000021502 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= -1.21D-06 DEPred=-9.72D-07 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 5.0454D-01 5.9015D-02 Trust test= 1.24D+00 RLast= 1.97D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00269 0.01207 0.01291 0.01377 0.01767 Eigenvalues --- 0.01914 0.02061 0.02937 0.02958 0.02967 Eigenvalues --- 0.03584 0.04958 0.05272 0.05337 0.06943 Eigenvalues --- 0.07972 0.08376 0.10616 0.11392 0.12935 Eigenvalues --- 0.14072 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16051 0.18218 0.20717 0.22101 Eigenvalues --- 0.25007 0.25044 0.28275 0.28636 0.29772 Eigenvalues --- 0.31231 0.32369 0.32781 0.33253 0.33745 Eigenvalues --- 0.35618 0.35752 0.35871 0.35909 0.35999 Eigenvalues --- 0.36060 0.37564 0.51920 0.58388 0.59043 Eigenvalues --- 0.94220 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.27109116D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37458 -0.25377 -0.27460 0.15379 Iteration 1 RMS(Cart)= 0.00241225 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82101 0.00004 0.00023 -0.00008 0.00014 2.82115 R2 2.53727 0.00002 -0.00004 0.00001 -0.00003 2.53724 R3 2.04670 0.00000 -0.00001 -0.00002 -0.00003 2.04667 R4 2.85307 0.00004 -0.00005 0.00018 0.00013 2.85320 R5 2.08707 0.00002 -0.00001 0.00009 0.00008 2.08715 R6 3.55178 -0.00009 -0.00067 0.00006 -0.00061 3.55117 R7 2.80502 0.00001 0.00004 -0.00002 0.00002 2.80504 R8 2.52337 0.00002 0.00004 -0.00005 0.00000 2.52336 R9 2.88505 0.00000 -0.00002 0.00005 0.00003 2.88508 R10 2.51957 0.00003 0.00004 -0.00001 0.00004 2.51961 R11 2.86204 0.00000 0.00013 -0.00012 0.00001 2.86205 R12 2.09461 0.00000 0.00002 -0.00003 -0.00001 2.09460 R13 2.72863 0.00004 -0.00011 0.00018 0.00007 2.72870 R14 2.03985 0.00000 0.00000 0.00000 0.00000 2.03985 R15 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R16 2.04219 0.00000 0.00000 -0.00001 0.00000 2.04218 R17 2.04286 0.00000 0.00002 0.00000 0.00002 2.04288 R18 2.04471 0.00001 0.00002 0.00001 0.00003 2.04475 R19 2.75103 0.00008 -0.00008 0.00012 0.00004 2.75107 R20 3.21598 0.00008 0.00011 0.00031 0.00042 3.21640 A1 2.02653 -0.00001 -0.00003 -0.00007 -0.00010 2.02644 A2 2.07131 -0.00001 0.00002 -0.00007 -0.00005 2.07126 A3 2.18532 0.00001 0.00001 0.00014 0.00015 2.18547 A4 1.92296 0.00001 -0.00031 -0.00015 -0.00045 1.92251 A5 1.98951 -0.00001 0.00022 -0.00028 -0.00006 1.98945 A6 1.82886 0.00004 0.00012 0.00026 0.00039 1.82925 A7 1.97249 0.00001 0.00003 -0.00001 0.00002 1.97251 A8 1.81540 -0.00003 0.00033 -0.00001 0.00033 1.81572 A9 1.92097 -0.00001 -0.00038 0.00023 -0.00016 1.92082 A10 1.96120 0.00000 -0.00009 -0.00006 -0.00014 1.96106 A11 2.13985 -0.00001 0.00003 0.00001 0.00005 2.13990 A12 2.18208 0.00001 0.00004 0.00004 0.00009 2.18217 A13 1.96098 0.00000 0.00008 0.00000 0.00008 1.96106 A14 2.19195 0.00000 -0.00003 -0.00003 -0.00006 2.19189 A15 2.13026 0.00000 -0.00006 0.00003 -0.00003 2.13023 A16 1.89701 0.00003 0.00026 0.00033 0.00058 1.89759 A17 1.99550 0.00000 -0.00004 -0.00004 -0.00008 1.99542 A18 1.89239 -0.00005 -0.00029 -0.00029 -0.00058 1.89181 A19 2.00259 -0.00002 0.00004 -0.00031 -0.00027 2.00232 A20 1.86391 0.00002 -0.00009 0.00008 -0.00002 1.86389 A21 1.80293 0.00001 0.00008 0.00021 0.00029 1.80322 A22 2.00658 0.00000 -0.00002 0.00007 0.00005 2.00663 A23 2.19881 0.00001 0.00000 0.00002 0.00002 2.19883 A24 2.07748 0.00000 0.00002 -0.00009 -0.00006 2.07741 A25 2.15736 0.00000 0.00001 0.00000 0.00001 2.15737 A26 2.15407 0.00000 0.00002 -0.00001 0.00001 2.15408 A27 1.97162 0.00000 -0.00003 0.00000 -0.00003 1.97160 A28 2.15657 0.00000 -0.00001 -0.00002 -0.00003 2.15655 A29 2.15354 0.00000 0.00002 0.00000 0.00002 2.15356 A30 1.97301 0.00000 -0.00001 0.00002 0.00000 1.97302 A31 1.86894 -0.00003 -0.00008 0.00008 -0.00001 1.86894 A32 1.69152 0.00001 0.00011 0.00004 0.00015 1.69167 A33 1.94253 0.00001 -0.00045 0.00005 -0.00040 1.94213 A34 2.03499 -0.00003 -0.00010 -0.00024 -0.00034 2.03464 D1 -0.88487 0.00001 -0.00028 -0.00027 -0.00055 -0.88542 D2 -3.12373 0.00000 -0.00024 0.00009 -0.00015 -3.12388 D3 1.05831 -0.00001 0.00003 -0.00021 -0.00018 1.05813 D4 2.25035 0.00001 -0.00032 -0.00019 -0.00051 2.24983 D5 0.01148 0.00000 -0.00028 0.00017 -0.00010 0.01138 D6 -2.08966 0.00000 -0.00001 -0.00013 -0.00014 -2.08979 D7 -0.03637 0.00001 -0.00013 0.00013 0.00000 -0.03637 D8 3.13262 0.00001 -0.00020 0.00015 -0.00006 3.13256 D9 3.11207 0.00001 -0.00009 0.00005 -0.00004 3.11203 D10 -0.00213 0.00000 -0.00016 0.00006 -0.00010 -0.00223 D11 0.87019 -0.00001 0.00126 0.00084 0.00210 0.87230 D12 -2.28243 -0.00001 0.00100 0.00103 0.00203 -2.28040 D13 3.11835 -0.00001 0.00132 0.00033 0.00166 3.12000 D14 -0.03427 -0.00001 0.00106 0.00053 0.00158 -0.03269 D15 -1.08173 -0.00004 0.00109 0.00060 0.00169 -1.08004 D16 2.04884 -0.00004 0.00082 0.00079 0.00161 2.05045 D17 -2.94335 0.00000 0.00076 0.00019 0.00095 -2.94240 D18 -0.93904 0.00001 0.00029 0.00029 0.00058 -0.93846 D19 -0.92410 0.00001 0.00060 0.00013 0.00074 -0.92336 D20 1.08021 0.00002 0.00013 0.00023 0.00036 1.08057 D21 1.19374 0.00000 0.00063 0.00024 0.00087 1.19462 D22 -3.08513 0.00000 0.00017 0.00033 0.00050 -3.08463 D23 0.00604 -0.00001 -0.00165 -0.00113 -0.00278 0.00326 D24 -3.13611 -0.00002 -0.00314 -0.00164 -0.00478 -3.14089 D25 -3.12420 -0.00001 -0.00138 -0.00133 -0.00270 -3.12691 D26 0.01683 -0.00002 -0.00287 -0.00184 -0.00471 0.01212 D27 0.00328 -0.00001 -0.00004 -0.00041 -0.00045 0.00283 D28 -3.11954 0.00000 0.00004 -0.00024 -0.00020 -3.11974 D29 3.13242 -0.00001 -0.00034 -0.00020 -0.00053 3.13188 D30 0.00960 0.00000 -0.00026 -0.00003 -0.00029 0.00931 D31 -0.88295 0.00002 0.00114 0.00092 0.00206 -0.88089 D32 3.13772 0.00001 0.00090 0.00108 0.00199 3.13971 D33 1.13701 0.00003 0.00101 0.00103 0.00205 1.13905 D34 2.25918 0.00002 0.00258 0.00141 0.00399 2.26317 D35 -0.00334 0.00002 0.00234 0.00157 0.00391 0.00058 D36 -2.00405 0.00004 0.00245 0.00152 0.00397 -2.00008 D37 -3.13104 0.00001 0.00058 0.00048 0.00106 -3.12997 D38 -0.00237 -0.00001 0.00079 -0.00033 0.00046 -0.00191 D39 0.00994 0.00000 -0.00105 -0.00008 -0.00113 0.00882 D40 3.13861 -0.00002 -0.00084 -0.00089 -0.00173 3.13688 D41 0.92918 -0.00002 -0.00019 -0.00033 -0.00051 0.92867 D42 -2.23776 -0.00001 -0.00012 -0.00034 -0.00046 -2.23822 D43 -3.09542 -0.00001 0.00001 -0.00034 -0.00033 -3.09574 D44 0.02083 0.00000 0.00008 -0.00035 -0.00027 0.02056 D45 -1.10910 0.00001 0.00007 -0.00019 -0.00012 -1.10923 D46 2.00714 0.00002 0.00014 -0.00020 -0.00007 2.00707 D47 -0.99957 -0.00003 0.00028 -0.00002 0.00026 -0.99931 D48 1.04177 -0.00001 0.00038 0.00026 0.00064 1.04241 D49 -3.12313 -0.00001 0.00042 0.00005 0.00047 -3.12266 D50 -0.06088 0.00000 -0.00046 -0.00034 -0.00080 -0.06167 D51 1.88344 -0.00003 -0.00063 -0.00022 -0.00085 1.88259 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.007573 0.001800 NO RMS Displacement 0.002412 0.001200 NO Predicted change in Energy=-3.369093D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715378 0.395101 0.001013 2 6 0 -1.018689 1.817005 -0.337976 3 6 0 0.209320 2.490678 -0.901713 4 6 0 0.838366 1.699796 -1.988978 5 6 0 0.086292 0.401859 -2.272909 6 6 0 -0.130130 -0.330698 -0.965115 7 1 0 0.167177 4.232430 0.327119 8 1 0 -0.971019 0.030297 0.988214 9 1 0 -1.483128 2.386001 0.486886 10 6 0 0.648379 3.672103 -0.460685 11 6 0 1.932189 2.046831 -2.667846 12 1 0 0.527735 -0.214121 -3.081785 13 1 0 0.164477 -1.366436 -0.889962 14 1 0 2.357135 1.449415 -3.462312 15 1 0 2.479284 2.962802 -2.487633 16 1 0 1.513910 4.175122 -0.867736 17 8 0 -2.311731 3.066527 -2.344139 18 16 0 -2.197179 1.721669 -1.798612 19 8 0 -1.221689 0.735930 -2.785373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492890 0.000000 3 C 2.461996 1.509848 0.000000 4 C 2.841904 2.487609 1.484365 0.000000 5 C 2.411108 2.639618 2.501695 1.526720 0.000000 6 C 1.342648 2.407378 2.842430 2.471677 1.514531 7 H 3.950993 2.771806 2.132018 3.497003 4.630330 8 H 1.083052 2.225618 3.319413 3.863260 3.448317 9 H 2.188423 1.104472 2.191699 3.462675 3.743844 10 C 3.579349 2.497111 1.335306 2.502352 3.780819 11 C 4.106170 3.766801 2.506891 1.333320 2.503845 12 H 3.379368 3.747717 3.488558 2.225713 1.108415 13 H 2.161248 3.440765 3.857393 3.326221 2.246225 14 H 4.748319 4.614410 3.500572 2.130742 2.769256 15 H 4.795031 4.262592 2.809053 2.129895 3.511545 16 H 4.473590 3.500774 2.130836 2.800140 4.272016 17 O 3.896741 2.694059 2.961063 3.452130 3.585532 18 S 2.682194 1.879198 2.680866 3.041587 2.679756 19 O 2.852448 2.683222 2.945352 2.409794 1.443965 6 7 8 9 10 6 C 0.000000 7 H 4.751884 0.000000 8 H 2.157060 4.403460 0.000000 9 H 3.364427 2.481599 2.462301 0.000000 10 C 4.108886 1.079887 4.240815 2.663695 0.000000 11 C 3.578420 4.106327 5.085450 4.661734 3.026753 12 H 2.219610 5.614485 4.344065 4.851765 4.689078 13 H 1.079442 5.729625 2.601492 4.323320 5.079893 14 H 3.948579 5.186605 5.735651 5.587574 4.107305 15 H 4.469256 3.857541 5.708388 4.988103 2.822027 16 H 4.797371 1.801291 5.176775 3.744087 1.080677 17 O 4.266407 3.826216 4.703273 3.027277 3.560389 18 S 3.029789 4.051275 3.482902 2.484896 3.700195 19 O 2.375402 4.882833 3.847169 3.674066 4.185980 11 12 13 14 15 11 C 0.000000 12 H 2.693647 0.000000 13 H 4.235100 2.502774 0.000000 14 H 1.081046 2.501770 4.399291 0.000000 15 H 1.082033 3.775500 5.162674 1.804234 0.000000 16 H 2.818684 5.013981 5.703537 3.856467 2.241815 17 O 4.376691 4.401061 5.281799 5.065932 4.794286 18 S 4.232373 3.580359 3.992425 4.856315 4.887174 19 O 3.417487 2.012695 3.151822 3.711507 4.329528 16 17 18 19 16 H 0.000000 17 O 4.247855 0.000000 18 S 4.545123 1.455804 0.000000 19 O 4.794671 2.610471 1.702045 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 -0.347963 -0.985638 1.704474 2 6 0 -0.458074 0.401652 1.164084 3 6 0 0.851629 0.823129 0.542250 4 6 0 1.376414 -0.188258 -0.409083 5 6 0 0.460474 -1.403878 -0.528226 6 6 0 0.141354 -1.910378 0.862969 7 1 0 1.033856 2.711033 1.515960 8 1 0 -0.655354 -1.171259 2.726264 9 1 0 -0.847641 1.136845 1.890437 10 6 0 1.440976 1.987380 0.825500 11 6 0 2.510454 -0.086045 -1.102805 12 1 0 0.820927 -2.179927 -1.232787 13 1 0 0.295557 -2.954710 1.088329 14 1 0 2.856935 -0.839693 -1.796078 15 1 0 3.173162 0.766861 -1.038288 16 1 0 2.367881 2.310752 0.373682 17 8 0 -1.562512 1.514147 -1.026925 18 16 0 -1.630449 0.256190 -0.297339 19 8 0 -0.788702 -0.977488 -1.113707 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576687 1.1198729 0.9688650 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8225064389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_fIRCprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000190 0.000033 0.001286 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323587821597E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005234 0.000001499 0.000018255 2 6 -0.000019370 -0.000030520 -0.000001084 3 6 0.000009307 0.000011223 -0.000029153 4 6 -0.000018223 -0.000000413 -0.000014691 5 6 0.000035895 -0.000025265 0.000061478 6 6 0.000000189 0.000008087 -0.000031176 7 1 -0.000002055 0.000003104 0.000000220 8 1 0.000000877 0.000005178 0.000001446 9 1 0.000006539 0.000000027 0.000015220 10 6 -0.000008657 -0.000000566 0.000002605 11 6 -0.000012585 0.000013590 -0.000017487 12 1 0.000004028 -0.000004448 0.000011278 13 1 -0.000003320 -0.000006068 -0.000003835 14 1 0.000004614 -0.000006096 0.000005406 15 1 0.000001206 0.000001314 0.000001780 16 1 0.000003615 -0.000000941 0.000002394 17 8 -0.000002425 0.000081027 -0.000011271 18 16 0.000002002 -0.000038388 0.000035822 19 8 0.000003596 -0.000012345 -0.000047206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081027 RMS 0.000020203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079267 RMS 0.000013220 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= -4.85D-07 DEPred=-3.37D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.24D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00247 0.01182 0.01214 0.01297 0.01765 Eigenvalues --- 0.01904 0.02047 0.02919 0.02961 0.02966 Eigenvalues --- 0.03754 0.04961 0.05281 0.05393 0.06936 Eigenvalues --- 0.08023 0.08233 0.10621 0.11450 0.12230 Eigenvalues --- 0.13616 0.15975 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.17758 0.20634 0.21730 Eigenvalues --- 0.25011 0.25048 0.28146 0.28692 0.29757 Eigenvalues --- 0.31309 0.32189 0.32782 0.33180 0.33621 Eigenvalues --- 0.35618 0.35746 0.35871 0.35909 0.35994 Eigenvalues --- 0.36064 0.37610 0.51870 0.58404 0.59066 Eigenvalues --- 0.94163 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.23911246D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.53985 -0.55562 -0.17265 0.23544 -0.04703 Iteration 1 RMS(Cart)= 0.00077476 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82115 0.00000 -0.00004 0.00002 -0.00002 2.82113 R2 2.53724 0.00002 -0.00002 0.00002 0.00000 2.53724 R3 2.04667 0.00000 -0.00001 0.00001 -0.00001 2.04666 R4 2.85320 0.00001 0.00011 -0.00004 0.00007 2.85327 R5 2.08715 0.00001 0.00006 -0.00001 0.00005 2.08720 R6 3.55117 -0.00002 -0.00012 -0.00002 -0.00014 3.55103 R7 2.80504 0.00000 -0.00004 0.00003 -0.00001 2.80504 R8 2.52336 0.00000 -0.00002 0.00002 0.00000 2.52336 R9 2.88508 -0.00001 0.00002 -0.00005 -0.00003 2.88505 R10 2.51961 0.00000 0.00000 0.00001 0.00001 2.51962 R11 2.86205 -0.00002 -0.00005 -0.00006 -0.00011 2.86193 R12 2.09460 0.00000 -0.00002 -0.00001 -0.00002 2.09458 R13 2.72870 0.00002 0.00012 -0.00001 0.00011 2.72881 R14 2.03985 0.00000 0.00000 0.00002 0.00002 2.03987 R15 2.04069 0.00000 0.00000 0.00000 0.00001 2.04070 R16 2.04218 0.00000 0.00000 0.00001 0.00001 2.04219 R17 2.04288 0.00000 0.00000 0.00000 0.00001 2.04289 R18 2.04475 0.00000 0.00001 0.00000 0.00001 2.04476 R19 2.75107 0.00008 0.00008 0.00004 0.00013 2.75120 R20 3.21640 0.00003 0.00024 0.00003 0.00027 3.21667 A1 2.02644 -0.00001 -0.00004 -0.00001 -0.00005 2.02638 A2 2.07126 0.00000 -0.00005 0.00002 -0.00003 2.07123 A3 2.18547 0.00001 0.00009 -0.00001 0.00008 2.18555 A4 1.92251 0.00001 0.00001 0.00004 0.00005 1.92256 A5 1.98945 -0.00001 -0.00017 0.00005 -0.00012 1.98933 A6 1.82925 0.00002 0.00025 -0.00001 0.00024 1.82949 A7 1.97251 0.00000 0.00001 -0.00006 -0.00005 1.97246 A8 1.81572 -0.00003 -0.00018 -0.00008 -0.00025 1.81547 A9 1.92082 0.00000 0.00010 0.00005 0.00015 1.92097 A10 1.96106 0.00000 -0.00004 0.00001 -0.00003 1.96103 A11 2.13990 -0.00001 0.00001 -0.00006 -0.00005 2.13985 A12 2.18217 0.00001 0.00002 0.00006 0.00008 2.18225 A13 1.96106 0.00000 0.00000 0.00000 0.00001 1.96106 A14 2.19189 0.00000 -0.00002 0.00001 -0.00001 2.19188 A15 2.13023 0.00000 0.00002 -0.00001 0.00000 2.13024 A16 1.89759 0.00002 0.00031 0.00011 0.00041 1.89800 A17 1.99542 0.00000 -0.00003 0.00002 -0.00001 1.99541 A18 1.89181 -0.00003 -0.00034 -0.00010 -0.00044 1.89137 A19 2.00232 -0.00001 -0.00021 0.00002 -0.00018 2.00214 A20 1.86389 0.00001 0.00007 -0.00001 0.00006 1.86395 A21 1.80322 0.00000 0.00018 -0.00006 0.00012 1.80334 A22 2.00663 0.00000 0.00004 0.00001 0.00005 2.00668 A23 2.19883 0.00000 0.00001 -0.00001 0.00000 2.19883 A24 2.07741 0.00000 -0.00005 -0.00001 -0.00006 2.07736 A25 2.15737 0.00000 0.00001 0.00000 0.00001 2.15738 A26 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A27 1.97160 0.00000 0.00000 -0.00001 -0.00001 1.97159 A28 2.15655 0.00000 -0.00001 0.00000 -0.00002 2.15653 A29 2.15356 0.00000 0.00001 0.00000 0.00000 2.15356 A30 1.97302 0.00000 0.00001 0.00001 0.00002 1.97303 A31 1.86894 -0.00002 -0.00011 -0.00008 -0.00019 1.86875 A32 1.69167 0.00000 0.00004 0.00002 0.00006 1.69173 A33 1.94213 0.00002 0.00003 0.00007 0.00010 1.94223 A34 2.03464 -0.00001 -0.00017 -0.00003 -0.00020 2.03444 D1 -0.88542 0.00001 -0.00012 0.00011 -0.00001 -0.88543 D2 -3.12388 0.00001 0.00000 0.00012 0.00012 -3.12376 D3 1.05813 -0.00001 -0.00019 0.00004 -0.00016 1.05798 D4 2.24983 0.00001 -0.00005 0.00004 -0.00001 2.24982 D5 0.01138 0.00000 0.00007 0.00005 0.00011 0.01149 D6 -2.08979 -0.00001 -0.00013 -0.00003 -0.00016 -2.08996 D7 -0.03637 0.00001 0.00015 -0.00009 0.00006 -0.03631 D8 3.13256 0.00000 0.00007 0.00010 0.00016 3.13272 D9 3.11203 0.00001 0.00008 -0.00002 0.00006 3.11210 D10 -0.00223 0.00000 -0.00001 0.00018 0.00017 -0.00206 D11 0.87230 -0.00001 0.00041 0.00006 0.00047 0.87277 D12 -2.28040 0.00000 0.00011 0.00033 0.00044 -2.27996 D13 3.12000 -0.00001 0.00019 0.00011 0.00031 3.12031 D14 -0.03269 0.00000 -0.00010 0.00038 0.00027 -0.03242 D15 -1.08004 -0.00002 0.00021 0.00009 0.00030 -1.07974 D16 2.05045 -0.00002 -0.00009 0.00036 0.00027 2.05072 D17 -2.94240 -0.00001 0.00021 0.00001 0.00023 -2.94218 D18 -0.93846 0.00001 0.00023 0.00008 0.00030 -0.93816 D19 -0.92336 0.00000 0.00025 0.00003 0.00028 -0.92309 D20 1.08057 0.00002 0.00027 0.00009 0.00035 1.08093 D21 1.19462 -0.00001 0.00021 -0.00006 0.00015 1.19476 D22 -3.08463 0.00000 0.00023 0.00000 0.00022 -3.08441 D23 0.00326 0.00000 -0.00065 -0.00021 -0.00086 0.00241 D24 -3.14089 0.00000 -0.00133 -0.00007 -0.00140 3.14089 D25 -3.12691 -0.00001 -0.00034 -0.00048 -0.00082 -3.12773 D26 0.01212 0.00000 -0.00102 -0.00034 -0.00136 0.01075 D27 0.00283 -0.00001 0.00015 -0.00033 -0.00018 0.00265 D28 -3.11974 -0.00001 -0.00017 0.00000 -0.00017 -3.11991 D29 3.13188 0.00000 -0.00019 -0.00003 -0.00022 3.13166 D30 0.00931 0.00000 -0.00050 0.00030 -0.00021 0.00911 D31 -0.88089 0.00001 0.00063 0.00020 0.00083 -0.88006 D32 3.13971 0.00001 0.00067 0.00006 0.00073 3.14044 D33 1.13905 0.00002 0.00069 0.00020 0.00088 1.13994 D34 2.26317 0.00001 0.00128 0.00007 0.00135 2.26452 D35 0.00058 0.00000 0.00132 -0.00007 0.00125 0.00183 D36 -2.00008 0.00002 0.00134 0.00006 0.00140 -1.99867 D37 -3.12997 -0.00001 0.00016 -0.00023 -0.00007 -3.13004 D38 -0.00191 0.00000 0.00030 -0.00008 0.00022 -0.00169 D39 0.00882 0.00000 -0.00058 -0.00008 -0.00066 0.00816 D40 3.13688 0.00000 -0.00044 0.00007 -0.00037 3.13651 D41 0.92867 -0.00001 -0.00034 -0.00004 -0.00037 0.92829 D42 -2.23822 -0.00001 -0.00026 -0.00022 -0.00047 -2.23869 D43 -3.09574 0.00000 -0.00028 0.00010 -0.00018 -3.09592 D44 0.02056 0.00000 -0.00020 -0.00008 -0.00028 0.02028 D45 -1.10923 0.00000 -0.00013 0.00003 -0.00010 -1.10932 D46 2.00707 0.00001 -0.00005 -0.00015 -0.00019 2.00688 D47 -0.99931 -0.00002 -0.00006 0.00003 -0.00003 -0.99934 D48 1.04241 0.00000 0.00016 0.00010 0.00026 1.04267 D49 -3.12266 0.00000 0.00005 0.00009 0.00014 -3.12253 D50 -0.06167 0.00000 -0.00024 -0.00011 -0.00036 -0.06203 D51 1.88259 -0.00002 -0.00034 -0.00017 -0.00051 1.88207 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002775 0.001800 NO RMS Displacement 0.000775 0.001200 YES Predicted change in Energy=-7.298508D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715723 0.395062 0.001196 2 6 0 -1.018814 1.816934 -0.338073 3 6 0 0.209410 2.490517 -0.901550 4 6 0 0.838341 1.699759 -1.988968 5 6 0 0.086688 0.401498 -2.272453 6 6 0 -0.130247 -0.330860 -0.964702 7 1 0 0.167315 4.232035 0.327629 8 1 0 -0.971694 0.030446 0.988377 9 1 0 -1.483349 2.386016 0.486712 10 6 0 0.648606 3.671754 -0.460159 11 6 0 1.931428 2.047443 -2.668698 12 1 0 0.528492 -0.214732 -3.080926 13 1 0 0.164145 -1.366660 -0.889422 14 1 0 2.356341 1.450055 -3.463208 15 1 0 2.478024 2.963827 -2.489034 16 1 0 1.514356 4.174673 -0.866875 17 8 0 -2.310262 3.066981 -2.344671 18 16 0 -2.196631 1.721957 -1.799180 19 8 0 -1.221103 0.735608 -2.785540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492879 0.000000 3 C 2.462062 1.509885 0.000000 4 C 2.842200 2.487611 1.484362 0.000000 5 C 2.411096 2.639587 2.501687 1.526705 0.000000 6 C 1.342648 2.407329 2.842450 2.471983 1.514470 7 H 3.950781 2.771781 2.132027 3.497044 4.630328 8 H 1.083048 2.225585 3.319454 3.863602 3.448313 9 H 2.188349 1.104498 2.191717 3.462684 3.743837 10 C 3.579239 2.497108 1.335305 2.502402 3.780838 11 C 4.106836 3.766812 2.506885 1.333325 2.503839 12 H 3.379260 3.747675 3.488533 2.225681 1.108404 13 H 2.161257 3.440734 3.857461 3.326630 2.246142 14 H 4.748966 4.614405 3.500566 2.130741 2.769241 15 H 4.795813 4.262613 2.809046 2.129905 3.511542 16 H 4.473506 3.500787 2.130838 2.800230 4.272088 17 O 3.896768 2.693862 2.960348 3.451017 3.585441 18 S 2.682366 1.879124 2.680570 3.040981 2.679766 19 O 2.852592 2.683335 2.945419 2.409445 1.444025 6 7 8 9 10 6 C 0.000000 7 H 4.751702 0.000000 8 H 2.157103 4.403098 0.000000 9 H 3.364357 2.481489 2.462147 0.000000 10 C 4.108782 1.079892 4.240608 2.663629 0.000000 11 C 3.579166 4.106399 5.086314 4.661753 3.026823 12 H 2.219421 5.614484 4.343950 4.851745 4.689096 13 H 1.079452 5.729451 2.601570 4.323258 5.079821 14 H 3.949343 5.186684 5.736524 5.587585 4.107384 15 H 4.470082 3.857632 5.709437 4.988127 2.822103 16 H 4.797303 1.801292 5.176584 3.744026 1.080680 17 O 4.266392 3.825824 4.703352 3.027248 3.559781 18 S 3.029909 4.051178 3.483123 2.484964 3.700008 19 O 2.375452 4.883086 3.847325 3.674269 4.186187 11 12 13 14 15 11 C 0.000000 12 H 2.693621 0.000000 13 H 4.236179 2.502474 0.000000 14 H 1.081050 2.501736 4.400452 0.000000 15 H 1.082038 3.775480 5.163905 1.804253 0.000000 16 H 2.818798 5.014063 5.703503 3.856608 2.241920 17 O 4.374516 4.401163 5.281819 5.063868 4.791573 18 S 4.231179 3.580493 3.992553 4.855149 4.885749 19 O 3.416579 2.012830 3.151779 3.710495 4.328559 16 17 18 19 16 H 0.000000 17 O 4.247184 0.000000 18 S 4.544935 1.455872 0.000000 19 O 4.794912 2.610734 1.702188 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 -0.349391 -0.986059 1.704309 2 6 0 -0.458298 0.401429 1.164211 3 6 0 0.851958 0.822208 0.542979 4 6 0 1.376086 -0.189021 -0.408880 5 6 0 0.459721 -1.404292 -0.528134 6 6 0 0.139617 -1.910895 0.862731 7 1 0 1.035341 2.709402 1.517868 8 1 0 -0.657328 -1.171671 2.725932 9 1 0 -0.847545 1.136666 1.890730 10 6 0 1.442156 1.985798 0.827168 11 6 0 2.509637 -0.086665 -1.103387 12 1 0 0.820063 -2.180526 -1.232530 13 1 0 0.292877 -2.955437 1.087807 14 1 0 2.855669 -0.840232 -1.796977 15 1 0 3.172469 0.766166 -1.039052 16 1 0 2.369532 2.308658 0.375944 17 8 0 -1.560084 1.515805 -1.026936 18 16 0 -1.629880 0.257547 -0.297911 19 8 0 -0.788904 -0.976903 -1.114206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572621 1.1201249 0.9691567 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8268315792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_fIRCprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000191 0.000127 0.000362 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588813519E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003579 0.000006906 0.000001629 2 6 0.000001824 -0.000008549 0.000015722 3 6 0.000008698 0.000005695 -0.000013492 4 6 0.000002490 0.000003392 0.000001018 5 6 0.000015692 -0.000003748 0.000016695 6 6 -0.000001569 0.000006294 -0.000008022 7 1 0.000001482 -0.000001292 0.000001370 8 1 0.000000843 -0.000000528 -0.000000474 9 1 0.000002376 -0.000000548 0.000000812 10 6 -0.000003847 -0.000002422 -0.000000998 11 6 0.000002537 -0.000000390 0.000005047 12 1 0.000000801 -0.000001378 -0.000002723 13 1 -0.000000973 -0.000003406 0.000001076 14 1 -0.000000893 0.000000002 -0.000000052 15 1 -0.000003250 0.000001178 -0.000002011 16 1 0.000000699 -0.000000666 0.000000247 17 8 -0.000002756 0.000025673 -0.000002101 18 16 -0.000001335 -0.000027812 -0.000014138 19 8 -0.000019239 0.000001599 0.000000396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027812 RMS 0.000007801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024721 RMS 0.000003943 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= -9.92D-08 DEPred=-7.30D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 4.07D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00240 0.01197 0.01228 0.01322 0.01762 Eigenvalues --- 0.01897 0.02055 0.02898 0.02955 0.02994 Eigenvalues --- 0.03856 0.04961 0.05279 0.05323 0.07016 Eigenvalues --- 0.07155 0.08247 0.10000 0.11240 0.11814 Eigenvalues --- 0.13323 0.15990 0.15997 0.16000 0.16000 Eigenvalues --- 0.16007 0.16016 0.17898 0.20684 0.22397 Eigenvalues --- 0.24956 0.25056 0.28109 0.28697 0.29816 Eigenvalues --- 0.31376 0.31936 0.32793 0.33195 0.33901 Eigenvalues --- 0.35619 0.35752 0.35872 0.35909 0.35994 Eigenvalues --- 0.36060 0.37635 0.51681 0.58427 0.59215 Eigenvalues --- 0.91274 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.08649555D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09879 -0.09161 -0.03489 0.03168 -0.00397 Iteration 1 RMS(Cart)= 0.00008258 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82113 -0.00001 -0.00001 -0.00002 -0.00003 2.82111 R2 2.53724 0.00000 0.00000 0.00000 0.00000 2.53724 R3 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R4 2.85327 0.00001 0.00001 0.00003 0.00003 2.85330 R5 2.08720 0.00000 0.00001 0.00000 0.00000 2.08720 R6 3.55103 0.00001 0.00001 0.00004 0.00005 3.55108 R7 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80501 R8 2.52336 0.00000 0.00000 -0.00001 -0.00001 2.52335 R9 2.88505 0.00000 0.00000 0.00001 0.00000 2.88506 R10 2.51962 0.00000 0.00000 -0.00001 0.00000 2.51962 R11 2.86193 -0.00001 -0.00002 -0.00001 -0.00002 2.86191 R12 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R13 2.72881 0.00002 0.00002 0.00004 0.00005 2.72887 R14 2.03987 0.00000 0.00000 0.00001 0.00001 2.03988 R15 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R16 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R18 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R19 2.75120 0.00002 0.00002 0.00002 0.00004 2.75124 R20 3.21667 -0.00001 0.00002 -0.00002 0.00000 3.21667 A1 2.02638 0.00000 0.00000 0.00000 -0.00001 2.02638 A2 2.07123 0.00000 0.00000 0.00001 0.00001 2.07123 A3 2.18555 0.00000 0.00001 -0.00001 0.00000 2.18555 A4 1.92256 0.00000 0.00003 0.00000 0.00003 1.92259 A5 1.98933 0.00000 -0.00002 0.00000 -0.00001 1.98931 A6 1.82949 0.00000 0.00002 -0.00001 0.00001 1.82950 A7 1.97246 0.00000 -0.00001 -0.00001 -0.00001 1.97245 A8 1.81547 0.00000 -0.00005 0.00001 -0.00004 1.81543 A9 1.92097 0.00000 0.00003 0.00000 0.00003 1.92100 A10 1.96103 0.00000 0.00000 0.00001 0.00001 1.96103 A11 2.13985 0.00000 -0.00001 -0.00001 -0.00001 2.13984 A12 2.18225 0.00000 0.00001 0.00000 0.00001 2.18226 A13 1.96106 0.00000 0.00000 0.00000 -0.00001 1.96106 A14 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A15 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A16 1.89800 0.00000 0.00003 0.00002 0.00005 1.89806 A17 1.99541 0.00000 0.00000 0.00000 0.00000 1.99541 A18 1.89137 0.00000 -0.00004 0.00000 -0.00003 1.89134 A19 2.00214 0.00000 -0.00002 0.00001 -0.00001 2.00213 A20 1.86395 0.00000 0.00001 -0.00003 -0.00002 1.86394 A21 1.80334 0.00000 0.00001 -0.00001 0.00000 1.80334 A22 2.00668 0.00000 0.00001 0.00001 0.00001 2.00669 A23 2.19883 0.00000 0.00000 -0.00002 -0.00001 2.19882 A24 2.07736 0.00000 -0.00001 0.00001 0.00000 2.07736 A25 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A26 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A27 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A28 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A29 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A30 1.97303 0.00000 0.00000 0.00001 0.00001 1.97304 A31 1.86875 -0.00001 -0.00003 -0.00004 -0.00006 1.86868 A32 1.69173 0.00000 0.00000 -0.00001 0.00000 1.69172 A33 1.94223 0.00001 0.00003 0.00004 0.00007 1.94231 A34 2.03444 0.00000 -0.00001 0.00000 -0.00001 2.03443 D1 -0.88543 0.00000 0.00002 -0.00001 0.00001 -0.88542 D2 -3.12376 0.00000 0.00002 0.00000 0.00002 -3.12374 D3 1.05798 0.00000 -0.00002 0.00000 -0.00002 1.05796 D4 2.24982 0.00000 0.00002 0.00000 0.00003 2.24985 D5 0.01149 0.00000 0.00002 0.00001 0.00003 0.01152 D6 -2.08996 0.00000 -0.00001 0.00001 -0.00001 -2.08996 D7 -0.03631 0.00000 0.00002 0.00002 0.00004 -0.03627 D8 3.13272 0.00000 0.00003 0.00002 0.00005 3.13278 D9 3.11210 0.00000 0.00001 0.00001 0.00002 3.11212 D10 -0.00206 0.00000 0.00002 0.00001 0.00004 -0.00202 D11 0.87277 0.00000 -0.00003 0.00002 -0.00001 0.87276 D12 -2.27996 0.00000 -0.00006 0.00011 0.00006 -2.27990 D13 3.12031 0.00000 -0.00004 0.00002 -0.00002 3.12029 D14 -0.03242 0.00000 -0.00006 0.00011 0.00005 -0.03237 D15 -1.07974 0.00000 -0.00004 0.00002 -0.00002 -1.07976 D16 2.05072 0.00000 -0.00007 0.00012 0.00005 2.05077 D17 -2.94218 0.00000 -0.00001 -0.00004 -0.00005 -2.94222 D18 -0.93816 0.00000 0.00002 -0.00001 0.00001 -0.93815 D19 -0.92309 0.00000 0.00001 -0.00004 -0.00003 -0.92312 D20 1.08093 0.00000 0.00004 -0.00001 0.00003 1.08096 D21 1.19476 0.00000 -0.00002 -0.00004 -0.00005 1.19471 D22 -3.08441 0.00000 0.00001 -0.00001 0.00001 -3.08440 D23 0.00241 0.00000 0.00001 -0.00003 -0.00002 0.00238 D24 3.14089 0.00000 -0.00002 -0.00008 -0.00011 3.14078 D25 -3.12773 0.00000 0.00004 -0.00013 -0.00009 -3.12782 D26 0.01075 0.00000 0.00000 -0.00018 -0.00018 0.01058 D27 0.00265 0.00000 -0.00002 0.00004 0.00002 0.00267 D28 -3.11991 0.00000 0.00003 -0.00010 -0.00008 -3.11999 D29 3.13166 0.00000 -0.00005 0.00015 0.00010 3.13176 D30 0.00911 0.00000 -0.00001 0.00001 0.00000 0.00911 D31 -0.88006 0.00000 0.00002 0.00004 0.00006 -0.88000 D32 3.14044 0.00000 0.00002 0.00001 0.00002 3.14046 D33 1.13994 0.00000 0.00003 0.00002 0.00005 1.13999 D34 2.26452 0.00000 0.00005 0.00009 0.00014 2.26466 D35 0.00183 0.00000 0.00005 0.00006 0.00011 0.00194 D36 -1.99867 0.00000 0.00006 0.00007 0.00013 -1.99854 D37 -3.13004 0.00000 0.00001 0.00002 0.00004 -3.13000 D38 -0.00169 0.00000 -0.00001 -0.00006 -0.00007 -0.00176 D39 0.00816 0.00000 -0.00002 -0.00003 -0.00005 0.00810 D40 3.13651 0.00000 -0.00005 -0.00012 -0.00017 3.13634 D41 0.92829 0.00000 -0.00003 -0.00003 -0.00006 0.92823 D42 -2.23869 0.00000 -0.00005 -0.00003 -0.00008 -2.23877 D43 -3.09592 0.00000 -0.00002 0.00000 -0.00002 -3.09595 D44 0.02028 0.00000 -0.00003 0.00000 -0.00004 0.02024 D45 -1.10932 0.00000 -0.00001 -0.00003 -0.00004 -1.10936 D46 2.00688 0.00000 -0.00003 -0.00003 -0.00006 2.00682 D47 -0.99934 0.00000 -0.00002 0.00000 -0.00001 -0.99935 D48 1.04267 0.00000 0.00001 0.00002 0.00002 1.04269 D49 -3.12253 0.00000 0.00000 0.00001 0.00001 -3.12252 D50 -0.06203 0.00000 -0.00001 -0.00001 -0.00002 -0.06205 D51 1.88207 -0.00001 -0.00003 -0.00004 -0.00008 1.88200 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000322 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-4.089455D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3426 -DE/DX = 0.0 ! ! R3 R(1,8) 1.083 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5099 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1045 -DE/DX = 0.0 ! ! R6 R(2,18) 1.8791 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4844 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3353 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5267 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3333 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5145 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1084 -DE/DX = 0.0 ! ! R13 R(5,19) 1.444 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0795 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0799 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0807 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0811 -DE/DX = 0.0 ! ! R18 R(11,15) 1.082 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4559 -DE/DX = 0.0 ! ! R20 R(18,19) 1.7022 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1033 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.6726 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.2231 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.1547 -DE/DX = 0.0 ! ! A5 A(1,2,9) 113.9799 -DE/DX = 0.0 ! ! A6 A(1,2,18) 104.8221 -DE/DX = 0.0 ! ! A7 A(3,2,9) 113.0138 -DE/DX = 0.0 ! ! A8 A(3,2,18) 104.0188 -DE/DX = 0.0 ! ! A9 A(9,2,18) 110.0632 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3586 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.6044 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.0336 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3607 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.5855 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.0535 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.7476 -DE/DX = 0.0 ! ! A17 A(4,5,12) 114.3285 -DE/DX = 0.0 ! ! A18 A(4,5,19) 108.3675 -DE/DX = 0.0 ! ! A19 A(6,5,12) 114.7141 -DE/DX = 0.0 ! ! A20 A(6,5,19) 106.7967 -DE/DX = 0.0 ! ! A21 A(12,5,19) 103.3239 -DE/DX = 0.0 ! ! A22 A(1,6,5) 114.9744 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.9837 -DE/DX = 0.0 ! ! A24 A(5,6,13) 119.0238 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.6087 -DE/DX = 0.0 ! ! A26 A(3,10,16) 123.4198 -DE/DX = 0.0 ! ! A27 A(7,10,16) 112.9636 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.5601 -DE/DX = 0.0 ! ! A29 A(4,11,15) 123.3897 -DE/DX = 0.0 ! ! A30 A(14,11,15) 113.0464 -DE/DX = 0.0 ! ! A31 A(2,18,17) 107.0712 -DE/DX = 0.0 ! ! A32 A(2,18,19) 96.9288 -DE/DX = 0.0 ! ! A33 A(17,18,19) 111.2817 -DE/DX = 0.0 ! ! A34 A(5,19,18) 116.5649 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -50.7314 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -178.9784 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) 60.6176 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 128.9054 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 0.6584 -DE/DX = 0.0 ! ! D6 D(8,1,2,18) -119.7456 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -2.0802 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 179.4919 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 178.3099 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -0.118 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 50.0059 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -130.6322 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 178.7807 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -1.8573 -DE/DX = 0.0 ! ! D15 D(18,2,3,4) -61.8646 -DE/DX = 0.0 ! ! D16 D(18,2,3,10) 117.4974 -DE/DX = 0.0 ! ! D17 D(1,2,18,17) -168.5742 -DE/DX = 0.0 ! ! D18 D(1,2,18,19) -53.7526 -DE/DX = 0.0 ! ! D19 D(3,2,18,17) -52.889 -DE/DX = 0.0 ! ! D20 D(3,2,18,19) 61.9326 -DE/DX = 0.0 ! ! D21 D(9,2,18,17) 68.4549 -DE/DX = 0.0 ! ! D22 D(9,2,18,19) -176.7235 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 0.1378 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) 179.9597 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -179.2057 -DE/DX = 0.0 ! ! D26 D(10,3,4,11) 0.6162 -DE/DX = 0.0 ! ! D27 D(2,3,10,7) 0.1517 -DE/DX = 0.0 ! ! D28 D(2,3,10,16) -178.7576 -DE/DX = 0.0 ! ! D29 D(4,3,10,7) 179.431 -DE/DX = 0.0 ! ! D30 D(4,3,10,16) 0.5217 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -50.4235 -DE/DX = 0.0 ! ! D32 D(3,4,5,12) 179.934 -DE/DX = 0.0 ! ! D33 D(3,4,5,19) 65.3135 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) 129.7473 -DE/DX = 0.0 ! ! D35 D(11,4,5,12) 0.1049 -DE/DX = 0.0 ! ! D36 D(11,4,5,19) -114.5156 -DE/DX = 0.0 ! ! D37 D(3,4,11,14) -179.3383 -DE/DX = 0.0 ! ! D38 D(3,4,11,15) -0.097 -DE/DX = 0.0 ! ! D39 D(5,4,11,14) 0.4674 -DE/DX = 0.0 ! ! D40 D(5,4,11,15) 179.7087 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) 53.1872 -DE/DX = 0.0 ! ! D42 D(4,5,6,13) -128.2676 -DE/DX = 0.0 ! ! D43 D(12,5,6,1) -177.3834 -DE/DX = 0.0 ! ! D44 D(12,5,6,13) 1.1618 -DE/DX = 0.0 ! ! D45 D(19,5,6,1) -63.5596 -DE/DX = 0.0 ! ! D46 D(19,5,6,13) 114.9856 -DE/DX = 0.0 ! ! D47 D(4,5,19,18) -57.2579 -DE/DX = 0.0 ! ! D48 D(6,5,19,18) 59.7407 -DE/DX = 0.0 ! ! D49 D(12,5,19,18) -178.9075 -DE/DX = 0.0 ! ! D50 D(2,18,19,5) -3.5541 -DE/DX = 0.0 ! ! D51 D(17,18,19,5) 107.8349 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715723 0.395062 0.001196 2 6 0 -1.018814 1.816934 -0.338073 3 6 0 0.209410 2.490517 -0.901550 4 6 0 0.838341 1.699759 -1.988968 5 6 0 0.086688 0.401498 -2.272453 6 6 0 -0.130247 -0.330860 -0.964702 7 1 0 0.167315 4.232035 0.327629 8 1 0 -0.971694 0.030446 0.988377 9 1 0 -1.483349 2.386016 0.486712 10 6 0 0.648606 3.671754 -0.460159 11 6 0 1.931428 2.047443 -2.668698 12 1 0 0.528492 -0.214732 -3.080926 13 1 0 0.164145 -1.366660 -0.889422 14 1 0 2.356341 1.450055 -3.463208 15 1 0 2.478024 2.963827 -2.489034 16 1 0 1.514356 4.174673 -0.866875 17 8 0 -2.310262 3.066981 -2.344671 18 16 0 -2.196631 1.721957 -1.799180 19 8 0 -1.221103 0.735608 -2.785540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492879 0.000000 3 C 2.462062 1.509885 0.000000 4 C 2.842200 2.487611 1.484362 0.000000 5 C 2.411096 2.639587 2.501687 1.526705 0.000000 6 C 1.342648 2.407329 2.842450 2.471983 1.514470 7 H 3.950781 2.771781 2.132027 3.497044 4.630328 8 H 1.083048 2.225585 3.319454 3.863602 3.448313 9 H 2.188349 1.104498 2.191717 3.462684 3.743837 10 C 3.579239 2.497108 1.335305 2.502402 3.780838 11 C 4.106836 3.766812 2.506885 1.333325 2.503839 12 H 3.379260 3.747675 3.488533 2.225681 1.108404 13 H 2.161257 3.440734 3.857461 3.326630 2.246142 14 H 4.748966 4.614405 3.500566 2.130741 2.769241 15 H 4.795813 4.262613 2.809046 2.129905 3.511542 16 H 4.473506 3.500787 2.130838 2.800230 4.272088 17 O 3.896768 2.693862 2.960348 3.451017 3.585441 18 S 2.682366 1.879124 2.680570 3.040981 2.679766 19 O 2.852592 2.683335 2.945419 2.409445 1.444025 6 7 8 9 10 6 C 0.000000 7 H 4.751702 0.000000 8 H 2.157103 4.403098 0.000000 9 H 3.364357 2.481489 2.462147 0.000000 10 C 4.108782 1.079892 4.240608 2.663629 0.000000 11 C 3.579166 4.106399 5.086314 4.661753 3.026823 12 H 2.219421 5.614484 4.343950 4.851745 4.689096 13 H 1.079452 5.729451 2.601570 4.323258 5.079821 14 H 3.949343 5.186684 5.736524 5.587585 4.107384 15 H 4.470082 3.857632 5.709437 4.988127 2.822103 16 H 4.797303 1.801292 5.176584 3.744026 1.080680 17 O 4.266392 3.825824 4.703352 3.027248 3.559781 18 S 3.029909 4.051178 3.483123 2.484964 3.700008 19 O 2.375452 4.883086 3.847325 3.674269 4.186187 11 12 13 14 15 11 C 0.000000 12 H 2.693621 0.000000 13 H 4.236179 2.502474 0.000000 14 H 1.081050 2.501736 4.400452 0.000000 15 H 1.082038 3.775480 5.163905 1.804253 0.000000 16 H 2.818798 5.014063 5.703503 3.856608 2.241920 17 O 4.374516 4.401163 5.281819 5.063868 4.791573 18 S 4.231179 3.580493 3.992553 4.855149 4.885749 19 O 3.416579 2.012830 3.151779 3.710495 4.328559 16 17 18 19 16 H 0.000000 17 O 4.247184 0.000000 18 S 4.544935 1.455872 0.000000 19 O 4.794912 2.610734 1.702188 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 -0.349391 -0.986059 1.704309 2 6 0 -0.458298 0.401429 1.164211 3 6 0 0.851958 0.822208 0.542979 4 6 0 1.376086 -0.189021 -0.408880 5 6 0 0.459721 -1.404292 -0.528134 6 6 0 0.139617 -1.910895 0.862731 7 1 0 1.035341 2.709402 1.517868 8 1 0 -0.657328 -1.171671 2.725932 9 1 0 -0.847545 1.136666 1.890730 10 6 0 1.442156 1.985798 0.827168 11 6 0 2.509637 -0.086665 -1.103387 12 1 0 0.820063 -2.180526 -1.232530 13 1 0 0.292877 -2.955437 1.087807 14 1 0 2.855669 -0.840232 -1.796977 15 1 0 3.172469 0.766166 -1.039052 16 1 0 2.369532 2.308658 0.375944 17 8 0 -1.560084 1.515805 -1.026936 18 16 0 -1.629880 0.257547 -0.297911 19 8 0 -0.788904 -0.976903 -1.114206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572621 1.1201249 0.9691567 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095680 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414659 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.912294 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047123 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843439 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250173 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839187 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850329 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.821077 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.360114 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.311786 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851076 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.835805 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843083 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839298 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.837229 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.652713 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.822540 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.572395 Mulliken charges: 1 1 C -0.095680 2 C -0.414659 3 C 0.087706 4 C -0.047123 5 C 0.156561 6 C -0.250173 7 H 0.160813 8 H 0.149671 9 H 0.178923 10 C -0.360114 11 C -0.311786 12 H 0.148924 13 H 0.164195 14 H 0.156917 15 H 0.160702 16 H 0.162771 17 O -0.652713 18 S 1.177460 19 O -0.572395 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053991 2 C -0.235736 3 C 0.087706 4 C -0.047123 5 C 0.305485 6 C -0.085979 10 C -0.036530 11 C 0.005833 17 O -0.652713 18 S 1.177460 19 O -0.572395 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268315792D+02 E-N=-6.337255025847D+02 KE=-3.453672805116D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RPM6|ZDO|C8H8O2S1|VHP115|17-Dec-20 17|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ||Title Card Required||0,1|C,-0.7157229259,0.3950620615,0.0011960937|C ,-1.018813517,1.8169341677,-0.3380728255|C,0.209409819,2.4905167648,-0 .9015499494|C,0.8383408114,1.6997593537,-1.9889679864|C,0.0866880555,0 .4014975881,-2.2724525184|C,-0.1302474694,-0.3308598534,-0.9647018152| H,0.1673146239,4.2320347856,0.3276293241|H,-0.9716941655,0.030446154,0 .9883770639|H,-1.4833491845,2.3860155538,0.4867119044|C,0.6486061506,3 .671753864,-0.4601592|C,1.9314277945,2.0474429374,-2.6686976643|H,0.52 84924324,-0.2147318493,-3.0809259149|H,0.1641453704,-1.3666599962,-0.8 89421786|H,2.3563407158,1.4500547899,-3.4632077979|H,2.4780243356,2.96 38271547,-2.489033982|H,1.5143560716,4.1746730467,-0.866874786|O,-2.31 02624337,3.06698074,-2.3446712588|S,-2.1966308947,1.721956625,-1.79917 95082|O,-1.22110329,0.735608212,-2.7855403931||Version=EM64W-G09RevD.0 1|State=1-A|HF=-0.0323589|RMSD=6.633e-009|RMSF=7.801e-006|Dipole=0.406 5557,-0.7354215,1.2792402|PG=C01 [X(C8H8O2S1)]||@ DEFINE YOUR TERMS, YOU WILL PERMIT ME AGAIN TO SAY, OR WE SHALL NEVER UNDERSTAND ONE ANOTHER. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 19:38:01 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_fIRCprodE_vhp115.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7157229259,0.3950620615,0.0011960937 C,0,-1.018813517,1.8169341677,-0.3380728255 C,0,0.209409819,2.4905167648,-0.9015499494 C,0,0.8383408114,1.6997593537,-1.9889679864 C,0,0.0866880555,0.4014975881,-2.2724525184 C,0,-0.1302474694,-0.3308598534,-0.9647018152 H,0,0.1673146239,4.2320347856,0.3276293241 H,0,-0.9716941655,0.030446154,0.9883770639 H,0,-1.4833491845,2.3860155538,0.4867119044 C,0,0.6486061506,3.671753864,-0.4601592 C,0,1.9314277945,2.0474429374,-2.6686976643 H,0,0.5284924324,-0.2147318493,-3.0809259149 H,0,0.1641453704,-1.3666599962,-0.889421786 H,0,2.3563407158,1.4500547899,-3.4632077979 H,0,2.4780243356,2.9638271547,-2.489033982 H,0,1.5143560716,4.1746730467,-0.866874786 O,0,-2.3102624337,3.06698074,-2.3446712588 S,0,-2.1966308947,1.721956625,-1.7991795082 O,0,-1.22110329,0.735608212,-2.7855403931 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3426 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.083 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5099 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.1045 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.8791 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4844 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3353 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5267 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3333 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5145 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.1084 calculate D2E/DX2 analytically ! ! R13 R(5,19) 1.444 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0799 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0807 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0811 calculate D2E/DX2 analytically ! ! R18 R(11,15) 1.082 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4559 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.7022 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.1033 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 118.6726 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 125.2231 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 110.1547 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 113.9799 calculate D2E/DX2 analytically ! ! A6 A(1,2,18) 104.8221 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 113.0138 calculate D2E/DX2 analytically ! ! A8 A(3,2,18) 104.0188 calculate D2E/DX2 analytically ! ! A9 A(9,2,18) 110.0632 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.3586 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 122.6044 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 125.0336 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.3607 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 125.5855 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.0535 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 108.7476 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 114.3285 calculate D2E/DX2 analytically ! ! A18 A(4,5,19) 108.3675 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 114.7141 calculate D2E/DX2 analytically ! ! A20 A(6,5,19) 106.7967 calculate D2E/DX2 analytically ! ! A21 A(12,5,19) 103.3239 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 114.9744 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 125.9837 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 119.0238 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.6087 calculate D2E/DX2 analytically ! ! A26 A(3,10,16) 123.4198 calculate D2E/DX2 analytically ! ! A27 A(7,10,16) 112.9636 calculate D2E/DX2 analytically ! ! A28 A(4,11,14) 123.5601 calculate D2E/DX2 analytically ! ! A29 A(4,11,15) 123.3897 calculate D2E/DX2 analytically ! ! A30 A(14,11,15) 113.0464 calculate D2E/DX2 analytically ! ! A31 A(2,18,17) 107.0712 calculate D2E/DX2 analytically ! ! A32 A(2,18,19) 96.9288 calculate D2E/DX2 analytically ! ! A33 A(17,18,19) 111.2817 calculate D2E/DX2 analytically ! ! A34 A(5,19,18) 116.5649 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -50.7314 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -178.9784 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,18) 60.6176 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 128.9054 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) 0.6584 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,18) -119.7456 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -2.0802 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) 179.4919 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 178.3099 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) -0.118 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 50.0059 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -130.6322 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) 178.7807 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) -1.8573 calculate D2E/DX2 analytically ! ! D15 D(18,2,3,4) -61.8646 calculate D2E/DX2 analytically ! ! D16 D(18,2,3,10) 117.4974 calculate D2E/DX2 analytically ! ! D17 D(1,2,18,17) -168.5742 calculate D2E/DX2 analytically ! ! D18 D(1,2,18,19) -53.7526 calculate D2E/DX2 analytically ! ! D19 D(3,2,18,17) -52.889 calculate D2E/DX2 analytically ! ! D20 D(3,2,18,19) 61.9326 calculate D2E/DX2 analytically ! ! D21 D(9,2,18,17) 68.4549 calculate D2E/DX2 analytically ! ! D22 D(9,2,18,19) -176.7235 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 0.1378 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,11) 179.9597 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) -179.2057 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,11) 0.6162 calculate D2E/DX2 analytically ! ! D27 D(2,3,10,7) 0.1517 calculate D2E/DX2 analytically ! ! D28 D(2,3,10,16) -178.7576 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,7) 179.431 calculate D2E/DX2 analytically ! ! D30 D(4,3,10,16) 0.5217 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -50.4235 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,12) 179.934 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,19) 65.3135 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,6) 129.7473 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,12) 0.1049 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,19) -114.5156 calculate D2E/DX2 analytically ! ! D37 D(3,4,11,14) -179.3383 calculate D2E/DX2 analytically ! ! D38 D(3,4,11,15) -0.097 calculate D2E/DX2 analytically ! ! D39 D(5,4,11,14) 0.4674 calculate D2E/DX2 analytically ! ! D40 D(5,4,11,15) 179.7087 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) 53.1872 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,13) -128.2676 calculate D2E/DX2 analytically ! ! D43 D(12,5,6,1) -177.3834 calculate D2E/DX2 analytically ! ! D44 D(12,5,6,13) 1.1618 calculate D2E/DX2 analytically ! ! D45 D(19,5,6,1) -63.5596 calculate D2E/DX2 analytically ! ! D46 D(19,5,6,13) 114.9856 calculate D2E/DX2 analytically ! ! D47 D(4,5,19,18) -57.2579 calculate D2E/DX2 analytically ! ! D48 D(6,5,19,18) 59.7407 calculate D2E/DX2 analytically ! ! D49 D(12,5,19,18) -178.9075 calculate D2E/DX2 analytically ! ! D50 D(2,18,19,5) -3.5541 calculate D2E/DX2 analytically ! ! D51 D(17,18,19,5) 107.8349 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 -0.715723 0.395062 0.001196 2 6 0 -1.018814 1.816934 -0.338073 3 6 0 0.209410 2.490517 -0.901550 4 6 0 0.838341 1.699759 -1.988968 5 6 0 0.086688 0.401498 -2.272453 6 6 0 -0.130247 -0.330860 -0.964702 7 1 0 0.167315 4.232035 0.327629 8 1 0 -0.971694 0.030446 0.988377 9 1 0 -1.483349 2.386016 0.486712 10 6 0 0.648606 3.671754 -0.460159 11 6 0 1.931428 2.047443 -2.668698 12 1 0 0.528492 -0.214732 -3.080926 13 1 0 0.164145 -1.366660 -0.889422 14 1 0 2.356341 1.450055 -3.463208 15 1 0 2.478024 2.963827 -2.489034 16 1 0 1.514356 4.174673 -0.866875 17 8 0 -2.310262 3.066981 -2.344671 18 16 0 -2.196631 1.721957 -1.799180 19 8 0 -1.221103 0.735608 -2.785540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492879 0.000000 3 C 2.462062 1.509885 0.000000 4 C 2.842200 2.487611 1.484362 0.000000 5 C 2.411096 2.639587 2.501687 1.526705 0.000000 6 C 1.342648 2.407329 2.842450 2.471983 1.514470 7 H 3.950781 2.771781 2.132027 3.497044 4.630328 8 H 1.083048 2.225585 3.319454 3.863602 3.448313 9 H 2.188349 1.104498 2.191717 3.462684 3.743837 10 C 3.579239 2.497108 1.335305 2.502402 3.780838 11 C 4.106836 3.766812 2.506885 1.333325 2.503839 12 H 3.379260 3.747675 3.488533 2.225681 1.108404 13 H 2.161257 3.440734 3.857461 3.326630 2.246142 14 H 4.748966 4.614405 3.500566 2.130741 2.769241 15 H 4.795813 4.262613 2.809046 2.129905 3.511542 16 H 4.473506 3.500787 2.130838 2.800230 4.272088 17 O 3.896768 2.693862 2.960348 3.451017 3.585441 18 S 2.682366 1.879124 2.680570 3.040981 2.679766 19 O 2.852592 2.683335 2.945419 2.409445 1.444025 6 7 8 9 10 6 C 0.000000 7 H 4.751702 0.000000 8 H 2.157103 4.403098 0.000000 9 H 3.364357 2.481489 2.462147 0.000000 10 C 4.108782 1.079892 4.240608 2.663629 0.000000 11 C 3.579166 4.106399 5.086314 4.661753 3.026823 12 H 2.219421 5.614484 4.343950 4.851745 4.689096 13 H 1.079452 5.729451 2.601570 4.323258 5.079821 14 H 3.949343 5.186684 5.736524 5.587585 4.107384 15 H 4.470082 3.857632 5.709437 4.988127 2.822103 16 H 4.797303 1.801292 5.176584 3.744026 1.080680 17 O 4.266392 3.825824 4.703352 3.027248 3.559781 18 S 3.029909 4.051178 3.483123 2.484964 3.700008 19 O 2.375452 4.883086 3.847325 3.674269 4.186187 11 12 13 14 15 11 C 0.000000 12 H 2.693621 0.000000 13 H 4.236179 2.502474 0.000000 14 H 1.081050 2.501736 4.400452 0.000000 15 H 1.082038 3.775480 5.163905 1.804253 0.000000 16 H 2.818798 5.014063 5.703503 3.856608 2.241920 17 O 4.374516 4.401163 5.281819 5.063868 4.791573 18 S 4.231179 3.580493 3.992553 4.855149 4.885749 19 O 3.416579 2.012830 3.151779 3.710495 4.328559 16 17 18 19 16 H 0.000000 17 O 4.247184 0.000000 18 S 4.544935 1.455872 0.000000 19 O 4.794912 2.610734 1.702188 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 -0.349391 -0.986059 1.704309 2 6 0 -0.458298 0.401429 1.164211 3 6 0 0.851958 0.822208 0.542979 4 6 0 1.376086 -0.189021 -0.408880 5 6 0 0.459721 -1.404292 -0.528134 6 6 0 0.139617 -1.910895 0.862731 7 1 0 1.035341 2.709402 1.517868 8 1 0 -0.657328 -1.171671 2.725932 9 1 0 -0.847545 1.136666 1.890730 10 6 0 1.442156 1.985798 0.827168 11 6 0 2.509637 -0.086665 -1.103387 12 1 0 0.820063 -2.180526 -1.232530 13 1 0 0.292877 -2.955437 1.087807 14 1 0 2.855669 -0.840232 -1.796977 15 1 0 3.172469 0.766166 -1.039052 16 1 0 2.369532 2.308658 0.375944 17 8 0 -1.560084 1.515805 -1.026936 18 16 0 -1.629880 0.257547 -0.297911 19 8 0 -0.788904 -0.976903 -1.114206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572621 1.1201249 0.9691567 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8268315792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_fIRCprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588813507E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.49D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095680 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414659 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.912294 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047123 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843439 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250173 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839187 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850329 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.821077 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.360114 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.311786 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851076 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.835805 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843083 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839298 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.837229 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.652713 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.822540 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.572395 Mulliken charges: 1 1 C -0.095680 2 C -0.414659 3 C 0.087706 4 C -0.047123 5 C 0.156561 6 C -0.250173 7 H 0.160813 8 H 0.149671 9 H 0.178923 10 C -0.360114 11 C -0.311786 12 H 0.148924 13 H 0.164195 14 H 0.156917 15 H 0.160702 16 H 0.162771 17 O -0.652713 18 S 1.177460 19 O -0.572395 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053991 2 C -0.235736 3 C 0.087706 4 C -0.047123 5 C 0.305485 6 C -0.085979 10 C -0.036530 11 C 0.005833 17 O -0.652713 18 S 1.177460 19 O -0.572395 APT charges: 1 1 C -0.051666 2 C -0.547229 3 C 0.177798 4 C -0.046813 5 C 0.368576 6 C -0.365460 7 H 0.205941 8 H 0.173206 9 H 0.170821 10 C -0.468796 11 C -0.393365 12 H 0.104675 13 H 0.202666 14 H 0.202104 15 H 0.170109 16 H 0.175469 17 O -0.714674 18 S 1.409615 19 O -0.772970 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.121540 2 C -0.376407 3 C 0.177798 4 C -0.046813 5 C 0.473251 6 C -0.162794 10 C -0.087386 11 C -0.021153 17 O -0.714674 18 S 1.409615 19 O -0.772970 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268315792D+02 E-N=-6.337255026272D+02 KE=-3.453672805318D+01 Exact polarizability: 89.173 -7.483 110.076 -9.825 12.792 79.807 Approx polarizability: 63.263 -7.822 92.942 -9.998 9.843 63.872 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.5115 -0.7634 -0.0913 0.1477 0.2633 0.7318 Low frequencies --- 55.6702 111.0947 177.5278 Diagonal vibrational polarizability: 31.2513594 11.5906221 24.4038175 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 55.6702 111.0947 177.5278 Red. masses -- 4.0862 6.3260 5.3448 Frc consts -- 0.0075 0.0460 0.0992 IR Inten -- 0.3190 4.3208 4.9795 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.04 -0.02 0.13 -0.02 0.16 0.00 -0.04 2 6 -0.04 0.02 0.00 0.02 0.11 -0.09 -0.01 0.01 -0.02 3 6 0.01 -0.01 0.06 0.10 0.01 0.00 -0.03 0.05 -0.03 4 6 -0.06 0.04 -0.03 0.07 0.00 0.00 -0.06 0.07 -0.08 5 6 0.01 -0.02 0.06 0.02 0.03 0.00 -0.08 0.08 -0.13 6 6 0.02 0.03 0.08 -0.04 0.09 0.01 0.16 0.04 -0.08 7 1 0.16 -0.15 0.30 0.33 -0.13 0.22 0.11 -0.10 0.24 8 1 -0.06 0.06 0.03 -0.04 0.17 -0.02 0.30 -0.02 0.00 9 1 -0.07 0.04 -0.04 0.03 0.16 -0.14 0.00 -0.04 0.04 10 6 0.11 -0.10 0.23 0.27 -0.12 0.18 0.05 -0.03 0.13 11 6 -0.19 0.16 -0.23 0.09 -0.06 0.02 0.11 -0.06 0.18 12 1 0.04 -0.03 0.10 0.03 -0.01 0.04 -0.11 0.14 -0.21 13 1 0.04 0.04 0.11 -0.07 0.09 0.04 0.31 0.06 -0.10 14 1 -0.24 0.21 -0.30 0.07 -0.08 0.04 0.16 -0.08 0.23 15 1 -0.26 0.23 -0.33 0.12 -0.09 0.02 0.21 -0.15 0.36 16 1 0.16 -0.14 0.30 0.37 -0.24 0.31 0.07 -0.03 0.17 17 8 0.12 -0.05 -0.12 -0.41 -0.07 -0.02 0.09 -0.12 -0.21 18 16 0.02 0.00 -0.05 -0.05 -0.07 0.00 -0.09 0.04 0.06 19 8 -0.02 -0.09 0.05 0.08 0.07 -0.09 -0.22 -0.07 0.09 4 5 6 A A A Frequencies -- 226.3985 293.3063 302.7519 Red. masses -- 7.0802 6.4213 3.2781 Frc consts -- 0.2138 0.3255 0.1770 IR Inten -- 14.5741 5.3064 5.4979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.08 -0.02 0.02 -0.12 -0.01 0.13 0.06 0.07 2 6 0.11 0.01 0.13 0.00 -0.10 0.00 0.00 0.01 0.01 3 6 0.09 0.00 0.11 0.03 -0.10 0.04 0.00 0.05 0.00 4 6 0.04 0.00 0.08 0.10 -0.08 0.04 -0.03 0.03 0.01 5 6 -0.02 0.04 -0.02 0.06 -0.05 0.07 -0.05 0.03 -0.01 6 6 -0.22 -0.06 -0.10 0.20 -0.10 0.07 -0.02 0.05 0.00 7 1 0.02 0.13 -0.13 -0.38 -0.08 0.04 -0.28 -0.04 0.20 8 1 -0.21 -0.15 -0.07 -0.03 -0.12 -0.03 0.32 0.10 0.13 9 1 0.17 -0.03 0.20 0.05 -0.16 0.08 -0.05 0.02 -0.03 10 6 0.01 0.08 -0.09 -0.18 -0.01 0.07 -0.13 0.08 0.15 11 6 -0.04 0.09 -0.04 0.00 -0.12 -0.12 -0.06 -0.22 -0.09 12 1 0.01 0.07 -0.04 -0.07 -0.02 -0.03 -0.01 0.01 0.03 13 1 -0.46 -0.13 -0.23 0.40 -0.06 0.11 -0.01 0.05 -0.01 14 1 -0.10 0.15 -0.14 -0.14 -0.16 -0.15 -0.27 -0.37 -0.03 15 1 -0.05 0.10 -0.03 0.04 -0.14 -0.26 0.10 -0.35 -0.25 16 1 -0.06 0.11 -0.21 -0.20 0.16 0.16 -0.14 0.24 0.26 17 8 0.01 -0.27 -0.31 -0.24 0.09 -0.22 0.07 -0.05 0.01 18 16 0.04 0.02 0.19 0.02 0.19 -0.03 0.01 -0.05 0.01 19 8 0.07 0.15 -0.07 0.04 0.08 0.17 0.06 0.09 -0.15 7 8 9 A A A Frequencies -- 345.4410 363.7084 392.4425 Red. masses -- 3.5129 6.8696 2.6572 Frc consts -- 0.2470 0.5354 0.2411 IR Inten -- 0.8977 35.0479 2.5072 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.00 0.13 -0.13 0.02 0.02 -0.06 -0.08 -0.05 2 6 -0.04 -0.04 0.06 -0.17 -0.01 -0.06 -0.06 -0.02 0.06 3 6 -0.07 -0.05 0.05 -0.11 -0.13 -0.11 -0.05 0.08 0.13 4 6 -0.09 -0.08 0.07 0.11 -0.06 -0.06 -0.05 0.11 0.10 5 6 -0.09 -0.06 0.01 0.05 0.03 0.03 0.03 0.08 0.00 6 6 0.02 -0.03 0.05 0.16 0.11 0.10 0.13 0.00 -0.02 7 1 0.19 0.03 -0.14 -0.01 -0.11 -0.15 0.37 0.22 -0.13 8 1 0.60 0.06 0.26 -0.20 0.02 -0.01 -0.18 -0.18 -0.10 9 1 -0.11 -0.06 0.04 -0.03 0.06 -0.04 -0.13 -0.10 0.09 10 6 0.05 -0.08 -0.09 -0.02 -0.19 -0.07 0.14 0.05 -0.08 11 6 -0.09 0.10 0.10 0.10 0.02 -0.08 -0.10 -0.12 0.00 12 1 -0.09 -0.07 0.02 -0.11 -0.05 0.03 0.09 0.14 -0.04 13 1 0.13 -0.01 0.07 0.51 0.18 0.21 0.30 0.02 -0.03 14 1 0.02 0.21 0.05 0.17 0.01 -0.03 -0.35 -0.25 0.01 15 1 -0.20 0.18 0.20 0.00 0.10 -0.14 0.10 -0.27 -0.14 16 1 0.06 -0.24 -0.19 0.06 -0.32 0.00 0.13 -0.20 -0.27 17 8 -0.04 0.02 -0.07 0.19 -0.07 0.02 0.00 0.00 0.00 18 16 0.01 0.03 -0.05 -0.19 -0.01 0.10 -0.02 -0.02 -0.03 19 8 0.04 0.10 -0.13 0.16 0.26 -0.04 0.02 0.01 0.00 10 11 12 A A A Frequencies -- 445.4351 470.6336 512.2414 Red. masses -- 3.3250 2.9837 3.6148 Frc consts -- 0.3887 0.3894 0.5588 IR Inten -- 12.1992 7.9504 10.0215 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.03 -0.02 -0.12 0.05 0.02 0.00 -0.05 0.21 2 6 0.02 0.00 -0.08 -0.01 0.05 0.05 0.04 -0.10 0.14 3 6 0.15 -0.05 0.14 0.08 -0.13 0.12 0.02 -0.09 0.05 4 6 0.15 -0.08 0.17 -0.01 -0.05 -0.01 0.08 0.11 -0.12 5 6 -0.01 0.04 0.00 -0.07 0.02 -0.10 0.01 0.16 0.05 6 6 -0.03 -0.03 -0.04 0.11 0.17 0.02 -0.09 0.08 0.03 7 1 -0.28 0.29 -0.42 -0.18 0.01 -0.13 0.24 -0.22 0.28 8 1 0.24 0.09 0.03 -0.20 -0.02 -0.02 0.02 -0.13 0.20 9 1 -0.04 0.02 -0.13 -0.01 0.11 -0.02 0.01 -0.04 0.04 10 6 0.01 0.07 -0.01 -0.06 -0.03 -0.02 -0.01 -0.05 -0.03 11 6 0.01 0.03 -0.05 0.00 0.01 0.00 0.14 0.00 -0.07 12 1 -0.05 0.09 -0.08 -0.07 -0.05 -0.03 -0.02 0.10 0.08 13 1 -0.11 -0.04 -0.07 0.44 0.24 0.13 -0.24 0.01 -0.19 14 1 -0.23 0.23 -0.39 -0.19 0.27 -0.36 0.02 0.01 -0.14 15 1 0.12 -0.06 0.09 0.18 -0.16 0.40 0.31 -0.14 0.04 16 1 0.18 -0.05 0.24 -0.09 0.04 -0.03 -0.28 0.13 -0.45 17 8 0.05 0.01 0.02 -0.03 -0.01 0.01 -0.01 0.01 -0.03 18 16 -0.13 -0.03 -0.05 0.09 -0.01 0.02 -0.04 -0.03 -0.10 19 8 -0.07 0.00 0.05 -0.08 -0.06 -0.11 -0.05 0.03 0.04 13 14 15 A A A Frequencies -- 562.0277 614.5656 618.2674 Red. masses -- 2.7387 1.8404 1.2964 Frc consts -- 0.5097 0.4095 0.2920 IR Inten -- 9.0201 6.2739 5.1197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 0.00 -0.04 -0.09 0.10 -0.02 0.00 0.02 2 6 0.14 -0.06 -0.07 0.04 -0.10 -0.02 0.02 0.00 0.04 3 6 0.15 0.05 0.00 0.00 0.05 -0.06 0.03 -0.03 0.05 4 6 -0.05 -0.03 -0.02 -0.01 0.07 -0.07 0.05 -0.03 0.04 5 6 -0.10 -0.04 0.06 -0.06 0.06 0.05 -0.02 0.03 -0.03 6 6 0.07 -0.08 0.11 0.00 -0.03 0.07 0.02 0.06 -0.02 7 1 0.16 -0.16 0.39 -0.28 0.29 -0.45 -0.07 0.05 -0.10 8 1 -0.24 0.02 -0.04 -0.12 -0.05 0.08 -0.02 -0.05 0.01 9 1 0.14 -0.04 -0.08 0.06 -0.10 0.00 0.00 0.02 0.02 10 6 0.06 0.12 0.03 0.03 0.03 0.00 -0.01 0.00 0.00 11 6 -0.03 0.02 0.04 0.04 0.01 -0.01 0.01 0.00 -0.01 12 1 -0.13 -0.06 0.07 -0.01 0.02 0.12 -0.05 0.04 -0.05 13 1 0.32 -0.02 0.19 0.08 -0.04 -0.01 0.11 0.07 -0.03 14 1 0.12 0.08 0.07 0.03 0.01 -0.01 0.34 -0.29 0.47 15 1 -0.14 0.11 0.10 0.09 -0.03 0.05 -0.34 0.32 -0.54 16 1 -0.21 0.48 -0.25 0.38 -0.27 0.52 0.02 -0.02 0.04 17 8 0.02 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 18 16 -0.07 -0.01 -0.02 0.02 0.01 0.01 0.00 -0.01 -0.01 19 8 -0.02 0.05 -0.09 -0.03 -0.02 -0.07 -0.06 -0.01 -0.03 16 17 18 A A A Frequencies -- 630.4328 698.0352 751.3023 Red. masses -- 6.4502 3.5325 4.7989 Frc consts -- 1.5104 1.0141 1.5960 IR Inten -- 59.8098 47.3912 3.1265 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.05 0.04 0.03 0.00 0.01 0.04 -0.06 2 6 0.07 0.04 0.06 0.15 0.10 0.28 -0.05 -0.01 -0.15 3 6 0.00 0.02 -0.07 0.03 -0.02 -0.01 0.18 -0.17 0.28 4 6 -0.09 -0.06 -0.04 -0.10 -0.03 -0.09 -0.21 0.17 -0.27 5 6 -0.07 0.00 0.00 0.09 -0.11 -0.04 0.04 -0.02 0.01 6 6 0.04 0.00 -0.02 0.06 0.05 -0.03 -0.03 -0.05 0.02 7 1 -0.24 0.05 -0.17 -0.28 0.06 -0.20 -0.21 0.19 -0.34 8 1 -0.25 -0.07 -0.13 -0.35 -0.26 -0.16 0.25 0.22 0.05 9 1 0.04 0.06 -0.01 0.30 0.07 0.34 -0.16 0.04 -0.23 10 6 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 -0.02 11 6 -0.06 -0.01 0.04 -0.05 -0.03 0.03 -0.02 -0.01 0.04 12 1 -0.47 0.05 -0.25 0.09 -0.15 0.01 0.08 -0.05 0.06 13 1 0.07 0.02 0.01 -0.27 -0.01 -0.04 -0.13 -0.05 0.06 14 1 0.05 0.09 -0.01 0.04 0.03 0.02 0.20 -0.22 0.37 15 1 -0.12 0.03 0.22 -0.07 -0.02 0.18 -0.02 -0.01 0.02 16 1 0.16 -0.04 0.33 0.14 -0.01 0.32 -0.03 -0.02 -0.07 17 8 0.00 -0.09 0.03 0.01 0.03 -0.02 0.01 0.00 0.01 18 16 0.12 -0.15 -0.12 -0.12 0.01 -0.05 -0.01 0.01 0.02 19 8 -0.10 0.37 0.26 0.09 -0.04 -0.03 0.09 0.03 0.07 19 20 21 A A A Frequencies -- 821.3056 837.5967 864.4514 Red. masses -- 2.3189 3.9198 1.8651 Frc consts -- 0.9216 1.6203 0.8212 IR Inten -- 14.0378 3.1144 15.1178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 -0.07 -0.13 -0.09 0.18 -0.05 0.00 -0.06 2 6 -0.07 0.08 0.14 -0.03 -0.14 -0.06 0.09 0.04 0.03 3 6 -0.02 0.06 0.05 0.06 0.08 -0.05 0.02 -0.07 -0.07 4 6 0.06 0.00 -0.09 -0.05 -0.08 0.00 -0.03 0.06 0.05 5 6 -0.05 -0.10 0.00 0.08 -0.07 -0.16 -0.01 0.11 0.05 6 6 -0.09 -0.10 0.00 -0.09 0.20 -0.12 -0.07 -0.03 -0.03 7 1 0.13 0.20 -0.02 -0.02 0.01 0.05 -0.27 -0.27 0.00 8 1 0.52 0.03 0.12 0.42 -0.13 0.32 0.41 0.12 0.10 9 1 -0.06 -0.03 0.23 -0.04 -0.08 -0.12 0.33 0.07 0.11 10 6 0.02 0.08 0.04 0.08 0.10 0.00 0.00 -0.09 -0.05 11 6 0.12 0.00 -0.08 -0.07 -0.05 0.02 -0.05 0.03 0.06 12 1 -0.12 -0.14 0.01 0.05 -0.12 -0.12 0.19 0.18 0.05 13 1 0.51 0.06 0.33 0.35 0.25 -0.12 0.51 0.08 0.08 14 1 0.20 0.07 -0.10 0.09 0.09 -0.03 -0.24 -0.10 0.09 15 1 0.12 0.00 -0.01 -0.22 0.07 0.18 0.06 -0.06 -0.07 16 1 0.04 -0.03 -0.01 0.08 0.24 0.14 -0.02 0.13 0.12 17 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 18 16 0.00 -0.01 -0.02 -0.02 0.01 0.00 -0.01 -0.01 -0.01 19 8 0.00 0.00 0.00 0.11 -0.02 0.12 0.03 -0.03 0.02 22 23 24 A A A Frequencies -- 932.0451 948.8257 966.8583 Red. masses -- 1.7884 1.5848 1.5876 Frc consts -- 0.9153 0.8406 0.8744 IR Inten -- 7.2910 9.8300 3.1971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.03 -0.03 0.01 -0.14 -0.02 -0.05 2 6 -0.08 0.05 0.03 -0.12 0.02 0.05 0.06 -0.02 -0.01 3 6 0.02 0.00 0.00 0.03 0.01 -0.01 -0.01 0.00 -0.01 4 6 -0.01 -0.05 -0.02 0.01 0.01 0.00 0.00 -0.01 0.01 5 6 -0.02 0.15 0.09 0.00 -0.05 -0.01 0.02 -0.02 0.00 6 6 0.05 -0.02 0.00 0.06 -0.01 0.03 0.12 0.04 0.05 7 1 -0.11 -0.10 0.02 -0.37 -0.33 0.06 0.14 0.13 -0.02 8 1 0.18 -0.05 0.01 0.13 -0.10 0.05 0.63 0.19 0.23 9 1 -0.12 -0.01 0.05 -0.26 -0.02 -0.01 0.26 0.00 0.09 10 6 0.03 0.00 -0.02 0.11 0.00 -0.08 -0.04 0.01 0.03 11 6 -0.03 -0.12 -0.05 0.02 0.06 0.02 -0.01 0.01 0.01 12 1 0.11 0.15 0.11 -0.09 -0.07 -0.03 -0.05 -0.03 -0.01 13 1 -0.13 -0.10 -0.26 -0.30 -0.08 -0.03 -0.53 -0.09 -0.12 14 1 0.47 0.26 -0.15 -0.21 -0.13 0.07 -0.06 -0.02 0.01 15 1 -0.41 0.20 0.38 0.21 -0.09 -0.19 0.02 -0.01 -0.03 16 1 0.01 0.18 0.08 0.05 0.52 0.26 -0.01 -0.19 -0.09 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 16 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 19 8 0.02 -0.03 -0.01 -0.03 0.01 -0.02 -0.03 0.02 -0.02 25 26 27 A A A Frequencies -- 1029.6130 1035.9529 1042.0022 Red. masses -- 1.3837 3.1413 1.4158 Frc consts -- 0.8642 1.9863 0.9057 IR Inten -- 15.1383 66.3736 132.8018 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.03 -0.01 0.01 0.00 -0.01 2 6 0.01 0.01 0.01 0.04 -0.06 0.01 -0.01 0.01 -0.01 3 6 0.03 -0.03 0.04 -0.02 0.00 0.02 0.00 0.01 -0.01 4 6 -0.01 0.01 -0.02 -0.03 0.06 -0.01 -0.02 0.01 -0.04 5 6 -0.03 0.01 -0.01 0.29 -0.08 0.07 -0.06 0.01 0.01 6 6 0.01 -0.01 0.00 -0.05 0.00 -0.01 0.01 0.02 -0.01 7 1 0.34 -0.28 0.50 -0.09 -0.10 0.02 -0.08 0.11 -0.15 8 1 0.01 0.00 0.00 0.09 0.04 0.03 -0.02 -0.05 -0.03 9 1 -0.05 0.04 -0.06 -0.15 -0.06 -0.09 0.06 -0.03 0.06 10 6 -0.09 0.07 -0.12 0.01 -0.02 -0.03 0.02 -0.02 0.04 11 6 0.03 -0.02 0.04 0.02 -0.10 0.04 0.08 -0.05 0.12 12 1 -0.03 -0.01 0.00 0.45 0.13 -0.01 -0.10 -0.11 0.11 13 1 -0.01 -0.01 -0.04 0.08 0.11 0.44 -0.01 -0.01 -0.12 14 1 -0.10 0.07 -0.13 -0.01 0.26 -0.33 -0.37 0.26 -0.45 15 1 -0.08 0.08 -0.15 -0.32 0.20 -0.06 -0.28 0.27 -0.52 16 1 0.34 -0.30 0.49 0.03 0.05 0.08 -0.10 0.07 -0.16 17 8 0.00 -0.01 0.01 0.00 0.03 -0.02 0.00 0.00 0.00 18 16 0.00 0.01 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 19 8 0.02 -0.01 0.01 -0.20 0.08 -0.08 0.04 -0.01 0.02 28 29 30 A A A Frequencies -- 1060.8693 1074.0075 1091.9266 Red. masses -- 2.0656 2.3435 1.9682 Frc consts -- 1.3697 1.5927 1.3826 IR Inten -- 9.5110 138.7821 118.8285 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.09 -0.01 -0.04 -0.01 0.03 0.04 -0.03 2 6 -0.01 -0.09 -0.03 0.02 0.06 0.02 -0.06 -0.06 -0.04 3 6 0.01 0.00 0.01 0.03 -0.01 -0.03 0.00 0.00 0.03 4 6 0.00 -0.02 0.00 -0.01 -0.03 -0.02 0.01 0.01 0.01 5 6 -0.01 -0.02 0.15 0.01 -0.01 0.12 -0.03 0.02 -0.02 6 6 -0.01 0.12 -0.10 0.01 0.03 -0.08 -0.01 0.04 0.01 7 1 0.02 -0.03 0.04 0.10 0.09 0.00 0.01 -0.08 0.08 8 1 0.08 -0.27 -0.13 0.16 -0.39 -0.03 -0.11 0.17 -0.04 9 1 0.05 -0.35 0.27 -0.24 0.34 -0.42 0.45 -0.43 0.64 10 6 0.00 0.01 -0.01 -0.03 0.01 0.02 0.01 0.01 -0.03 11 6 -0.01 0.03 -0.01 -0.01 0.04 0.01 0.00 -0.01 -0.01 12 1 -0.02 -0.44 0.60 -0.10 -0.26 0.33 -0.11 -0.02 -0.03 13 1 0.00 0.13 -0.01 0.14 -0.02 -0.32 -0.11 0.06 0.20 14 1 -0.01 -0.08 0.10 -0.10 -0.08 0.08 0.05 0.01 0.01 15 1 0.10 -0.07 0.06 0.11 -0.07 -0.01 -0.02 0.01 0.03 16 1 0.03 0.00 0.04 0.00 -0.13 -0.05 0.05 0.06 0.09 17 8 0.00 -0.10 0.05 0.01 0.17 -0.10 0.00 0.15 -0.09 18 16 0.00 0.05 -0.02 0.00 -0.09 0.06 0.01 -0.09 0.04 19 8 -0.03 0.01 -0.01 -0.02 0.01 -0.01 0.01 0.00 0.01 31 32 33 A A A Frequencies -- 1118.4906 1145.9325 1195.4811 Red. masses -- 1.7408 1.1683 1.4603 Frc consts -- 1.2831 0.9039 1.2297 IR Inten -- 52.3546 3.5693 6.1177 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.08 -0.01 -0.01 0.00 0.00 0.02 0.00 2 6 -0.14 0.10 -0.06 0.05 0.03 0.01 -0.04 0.00 0.04 3 6 0.04 -0.02 0.00 -0.05 0.01 0.04 0.09 -0.02 -0.07 4 6 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 -0.03 -0.12 -0.05 5 6 0.08 -0.03 0.01 0.06 0.01 -0.03 -0.03 0.01 -0.01 6 6 0.00 -0.04 0.00 -0.01 -0.02 0.02 0.01 0.00 0.02 7 1 0.12 0.07 0.03 -0.06 -0.06 0.01 0.15 0.14 -0.01 8 1 -0.09 -0.08 0.03 -0.12 0.62 0.08 -0.04 0.10 0.00 9 1 0.73 0.29 0.21 -0.22 -0.21 0.10 -0.32 -0.31 0.18 10 6 -0.01 0.03 0.01 0.01 -0.01 -0.01 -0.02 0.03 0.03 11 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.04 0.02 12 1 0.16 -0.04 0.08 -0.12 -0.30 0.22 0.70 0.30 0.05 13 1 0.17 -0.10 -0.39 0.22 -0.09 -0.51 0.01 -0.01 -0.09 14 1 -0.04 -0.03 0.03 -0.01 -0.01 0.01 -0.15 -0.08 0.05 15 1 0.03 -0.02 -0.01 0.01 -0.01 -0.01 0.12 -0.06 -0.12 16 1 0.00 0.01 0.00 0.00 0.04 0.03 0.00 -0.10 -0.06 17 8 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 0.01 0.00 18 16 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 -0.06 0.03 -0.02 -0.02 0.01 0.00 -0.01 0.02 0.01 34 35 36 A A A Frequencies -- 1198.6419 1225.2986 1258.0412 Red. masses -- 1.5003 2.2693 1.8268 Frc consts -- 1.2700 2.0074 1.7034 IR Inten -- 20.4610 13.9248 41.9385 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.01 -0.02 -0.01 -0.02 -0.04 0.07 2 6 0.02 0.00 0.00 -0.05 0.01 0.03 0.08 0.19 -0.13 3 6 -0.04 0.01 0.03 0.06 -0.01 -0.05 -0.01 0.00 0.02 4 6 0.03 0.06 0.05 -0.02 -0.09 -0.02 0.01 0.04 0.02 5 6 -0.10 -0.02 -0.13 0.13 0.21 -0.13 0.01 -0.02 -0.05 6 6 0.03 -0.02 0.01 -0.03 -0.08 0.06 -0.01 -0.01 0.06 7 1 -0.07 -0.07 0.01 0.13 0.12 -0.01 -0.17 -0.16 0.04 8 1 -0.03 0.02 0.00 0.04 -0.13 -0.01 0.14 -0.61 0.00 9 1 0.13 0.22 -0.16 -0.06 0.02 -0.01 -0.27 -0.47 0.34 10 6 0.01 -0.02 -0.02 -0.02 0.02 0.02 -0.02 -0.02 0.00 11 6 0.01 -0.02 -0.02 -0.03 0.02 0.03 0.00 -0.01 -0.01 12 1 0.61 -0.29 0.58 -0.33 -0.45 0.35 0.01 -0.05 0.01 13 1 -0.11 -0.01 0.16 -0.12 0.03 0.54 0.01 -0.02 -0.02 14 1 0.14 0.07 -0.03 -0.23 -0.14 0.08 0.06 0.03 -0.01 15 1 -0.03 0.02 0.01 -0.10 0.05 0.05 -0.02 0.01 0.01 16 1 0.00 0.05 0.02 0.00 -0.02 -0.02 -0.02 -0.21 -0.13 17 8 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 18 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.04 0.04 -0.01 -0.01 0.00 -0.01 0.01 0.00 37 38 39 A A A Frequencies -- 1311.3360 1312.7010 1330.4695 Red. masses -- 2.2552 2.4275 1.1567 Frc consts -- 2.2849 2.4645 1.2063 IR Inten -- 16.4335 0.2462 18.1645 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.20 -0.07 0.00 0.03 -0.01 0.00 0.01 -0.01 2 6 0.01 -0.13 0.02 -0.09 -0.04 0.08 -0.03 -0.03 0.02 3 6 -0.03 0.00 0.02 0.18 -0.03 -0.14 0.04 0.03 -0.01 4 6 0.00 0.00 0.00 0.06 0.20 0.08 -0.04 -0.02 0.01 5 6 0.03 0.01 -0.09 -0.02 -0.08 -0.03 0.02 0.02 -0.01 6 6 -0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 -0.01 0.01 7 1 0.08 0.06 -0.03 -0.14 -0.11 0.03 -0.39 -0.27 0.10 8 1 0.18 -0.60 -0.12 -0.05 0.11 0.00 -0.01 0.03 0.00 9 1 0.09 0.03 -0.06 -0.16 -0.07 0.04 0.05 0.07 -0.04 10 6 0.01 -0.01 -0.01 -0.02 0.01 0.02 0.02 0.05 0.01 11 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 -0.04 0.00 0.03 12 1 0.04 -0.01 -0.02 -0.14 -0.15 0.02 -0.06 -0.04 0.02 13 1 0.22 -0.13 -0.59 0.05 -0.05 -0.20 0.01 0.00 0.00 14 1 0.04 0.02 -0.01 -0.24 -0.17 0.06 0.38 0.29 -0.08 15 1 0.01 -0.02 -0.03 -0.37 0.26 0.41 0.28 -0.23 -0.33 16 1 0.00 0.15 0.10 0.03 -0.42 -0.26 0.05 -0.43 -0.28 17 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.8160 1736.9562 1790.8906 Red. masses -- 1.4492 8.5748 9.7418 Frc consts -- 1.5580 15.2423 18.4089 IR Inten -- 40.2140 6.4268 6.4838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.21 0.44 0.33 0.00 -0.02 0.00 2 6 -0.01 0.02 0.01 0.02 -0.03 -0.03 -0.04 -0.03 0.01 3 6 0.07 -0.06 -0.08 0.00 0.01 0.01 0.29 0.54 0.12 4 6 -0.01 0.09 0.07 0.00 -0.01 0.00 -0.25 -0.07 0.12 5 6 0.01 -0.02 -0.01 -0.02 0.03 0.02 0.02 0.00 -0.01 6 6 0.00 0.00 0.00 0.21 -0.37 -0.40 0.00 0.01 0.00 7 1 0.44 0.30 -0.12 0.00 -0.01 0.00 0.11 -0.18 -0.18 8 1 -0.02 0.04 0.01 -0.06 -0.11 0.29 0.00 0.01 0.01 9 1 -0.14 -0.11 0.06 -0.03 -0.16 0.17 0.09 0.07 -0.03 10 6 -0.05 -0.06 0.00 0.00 -0.01 0.00 -0.23 -0.44 -0.11 11 6 -0.06 -0.02 0.03 0.00 0.00 0.00 0.21 0.03 -0.13 12 1 -0.13 -0.10 0.03 -0.02 -0.16 0.15 -0.02 -0.04 -0.01 13 1 0.00 0.00 0.00 0.03 -0.30 0.12 0.00 0.01 0.00 14 1 0.42 0.33 -0.09 0.00 0.00 0.00 0.02 -0.12 -0.08 15 1 0.21 -0.20 -0.27 0.00 0.00 0.00 0.08 0.11 0.01 16 1 -0.05 0.32 0.22 0.00 0.01 0.00 -0.23 -0.07 0.12 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1803.4506 2705.5045 2720.2204 Red. masses -- 9.9223 1.0676 1.0705 Frc consts -- 19.0140 4.6041 4.6669 IR Inten -- 0.5005 55.5810 39.9283 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 2 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.03 -0.05 -0.04 3 6 0.08 0.28 0.11 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.54 0.01 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.03 0.01 0.02 -0.05 -0.05 0.00 0.00 0.00 6 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.01 -0.10 -0.07 0.00 0.00 0.00 0.07 -0.15 -0.14 8 1 0.00 0.00 0.01 0.00 0.00 0.02 0.03 0.02 -0.10 9 1 0.03 0.06 0.01 -0.02 0.03 0.03 -0.34 0.63 0.62 10 6 -0.09 -0.19 -0.05 0.00 0.00 0.00 -0.02 0.01 0.02 11 6 -0.42 -0.03 0.26 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.09 0.04 -0.03 -0.34 0.70 0.62 0.02 -0.03 -0.03 13 1 0.00 -0.02 0.00 0.01 -0.05 0.01 0.00 0.02 0.00 14 1 -0.10 0.18 0.18 0.03 -0.06 -0.06 0.01 -0.01 -0.01 15 1 -0.16 -0.22 -0.02 -0.04 -0.04 0.00 -0.02 -0.02 0.00 16 1 -0.10 -0.03 0.05 0.00 0.00 0.00 0.16 0.06 -0.07 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7117 2729.3836 2757.8798 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7833 4.7989 4.8051 IR Inten -- 78.8733 75.9154 100.4166 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 0.02 0.01 -0.06 2 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 7 1 -0.03 0.07 0.06 0.20 -0.45 -0.40 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 -0.01 -0.01 0.04 -0.25 -0.14 0.83 9 1 -0.03 0.06 0.06 0.10 -0.18 -0.18 -0.03 0.06 0.06 10 6 0.01 0.00 -0.01 -0.06 0.02 0.05 0.00 0.00 0.00 11 6 -0.02 -0.08 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 12 1 -0.03 0.07 0.06 -0.01 0.02 0.01 0.00 0.01 0.01 13 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.07 0.45 -0.09 14 1 -0.25 0.43 0.43 -0.05 0.08 0.08 0.00 0.00 0.00 15 1 0.47 0.54 0.01 0.08 0.09 0.00 0.00 0.00 0.00 16 1 -0.11 -0.04 0.05 0.60 0.25 -0.27 -0.02 -0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.0165 2781.0482 2789.7322 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9018 4.8095 4.8370 IR Inten -- 157.4946 169.4838 124.1997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.04 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.07 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 -0.01 0.02 0.02 -0.12 0.22 0.21 -0.24 0.44 0.42 8 1 0.13 0.07 -0.42 0.01 0.00 -0.03 -0.02 -0.01 0.05 9 1 0.02 -0.04 -0.04 0.00 0.01 0.01 -0.02 0.03 0.03 10 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.02 -0.05 -0.01 11 6 -0.01 0.00 0.00 0.05 0.00 -0.03 -0.02 0.00 0.02 12 1 -0.02 0.04 0.04 -0.01 0.02 0.02 0.01 -0.01 -0.01 13 1 -0.13 0.85 -0.17 -0.01 0.06 -0.01 0.01 -0.07 0.01 14 1 0.02 -0.05 -0.05 -0.21 0.46 0.42 0.10 -0.22 -0.20 15 1 0.05 0.06 0.00 -0.37 -0.48 -0.04 0.19 0.24 0.02 16 1 0.03 0.01 -0.02 0.25 0.09 -0.12 0.52 0.18 -0.25 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.692511611.196371862.17684 X 0.99514 0.07499 -0.06379 Y -0.07168 0.99603 0.05282 Z 0.06750 -0.04799 0.99656 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06514 0.05376 0.04651 Rotational constants (GHZ): 1.35726 1.12012 0.96916 Zero-point vibrational energy 353112.1 (Joules/Mol) 84.39583 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.10 159.84 255.42 325.74 422.00 (Kelvin) 435.59 497.01 523.29 564.64 640.88 677.14 737.00 808.63 884.22 889.55 907.05 1004.32 1080.96 1181.67 1205.11 1243.75 1341.00 1365.15 1391.09 1481.38 1490.50 1499.21 1526.35 1545.26 1571.04 1609.26 1648.74 1720.03 1724.58 1762.93 1810.04 1886.72 1888.68 1914.25 1943.52 2499.09 2576.69 2594.76 3892.61 3913.79 3918.81 3926.97 3967.97 3989.75 4001.30 4013.80 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144087 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099663 Sum of electronic and zero-point Energies= 0.102134 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067304 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.975 95.484 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.013 24.451 Vibration 1 0.596 1.975 4.605 Vibration 2 0.607 1.940 3.250 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143949D-45 -45.841793 -105.554629 Total V=0 0.104883D+17 16.020703 36.889032 Vib (Bot) 0.235172D-59 -59.628614 -137.299957 Vib (Bot) 1 0.371119D+01 0.569514 1.311354 Vib (Bot) 2 0.184315D+01 0.265560 0.611475 Vib (Bot) 3 0.113234D+01 0.053975 0.124282 Vib (Bot) 4 0.871325D+00 -0.059820 -0.137740 Vib (Bot) 5 0.650811D+00 -0.186545 -0.429535 Vib (Bot) 6 0.627184D+00 -0.202605 -0.466515 Vib (Bot) 7 0.535672D+00 -0.271101 -0.624234 Vib (Bot) 8 0.502701D+00 -0.298690 -0.687760 Vib (Bot) 9 0.456670D+00 -0.340397 -0.783794 Vib (Bot) 10 0.386411D+00 -0.412951 -0.950854 Vib (Bot) 11 0.358207D+00 -0.445866 -1.026645 Vib (Bot) 12 0.317349D+00 -0.498463 -1.147754 Vib (Bot) 13 0.275992D+00 -0.559103 -1.287382 Vib (Bot) 14 0.239321D+00 -0.621018 -1.429948 Vib (Bot) 15 0.236965D+00 -0.625315 -1.439841 Vib (V=0) 0.171349D+03 2.233882 5.143704 Vib (V=0) 1 0.424472D+01 0.627849 1.445677 Vib (V=0) 2 0.240976D+01 0.381974 0.879528 Vib (V=0) 3 0.173781D+01 0.240003 0.552628 Vib (V=0) 4 0.150459D+01 0.177419 0.408522 Vib (V=0) 5 0.132070D+01 0.120806 0.278165 Vib (V=0) 6 0.130210D+01 0.114643 0.263976 Vib (V=0) 7 0.123276D+01 0.090880 0.209259 Vib (V=0) 8 0.120902D+01 0.082433 0.189809 Vib (V=0) 9 0.117716D+01 0.070836 0.163106 Vib (V=0) 10 0.113191D+01 0.053813 0.123909 Vib (V=0) 11 0.111507D+01 0.047302 0.108918 Vib (V=0) 12 0.109221D+01 0.038305 0.088201 Vib (V=0) 13 0.107111D+01 0.029836 0.068700 Vib (V=0) 14 0.105432D+01 0.022974 0.052900 Vib (V=0) 15 0.105331D+01 0.022556 0.051938 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.715001D+06 5.854307 13.480039 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003578 0.000006907 0.000001630 2 6 0.000001823 -0.000008551 0.000015724 3 6 0.000008700 0.000005694 -0.000013490 4 6 0.000002487 0.000003393 0.000001016 5 6 0.000015692 -0.000003748 0.000016695 6 6 -0.000001569 0.000006295 -0.000008023 7 1 0.000001483 -0.000001292 0.000001370 8 1 0.000000844 -0.000000528 -0.000000474 9 1 0.000002376 -0.000000548 0.000000812 10 6 -0.000003848 -0.000002422 -0.000000998 11 6 0.000002538 -0.000000391 0.000005048 12 1 0.000000801 -0.000001378 -0.000002723 13 1 -0.000000972 -0.000003405 0.000001076 14 1 -0.000000894 0.000000002 -0.000000054 15 1 -0.000003250 0.000001178 -0.000002011 16 1 0.000000699 -0.000000666 0.000000247 17 8 -0.000002756 0.000025671 -0.000002100 18 16 -0.000001334 -0.000027807 -0.000014142 19 8 -0.000019240 0.000001599 0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027807 RMS 0.000007801 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024718 RMS 0.000003943 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02895 Eigenvalues --- 0.03559 0.03868 0.04373 0.04505 0.04940 Eigenvalues --- 0.05620 0.05752 0.08011 0.08482 0.08547 Eigenvalues --- 0.08719 0.09495 0.09668 0.09931 0.10450 Eigenvalues --- 0.10644 0.10689 0.13703 0.14378 0.15113 Eigenvalues --- 0.15567 0.16563 0.20018 0.25077 0.25910 Eigenvalues --- 0.26107 0.26826 0.26916 0.27071 0.27925 Eigenvalues --- 0.28085 0.28592 0.30252 0.32567 0.34547 Eigenvalues --- 0.36374 0.43388 0.48700 0.64547 0.77297 Eigenvalues --- 0.78145 Angle between quadratic step and forces= 65.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014794 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 2.82113 -0.00001 0.00000 -0.00005 -0.00005 2.82109 R2 2.53724 0.00000 0.00000 0.00001 0.00001 2.53725 R3 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R4 2.85327 0.00001 0.00000 0.00003 0.00003 2.85330 R5 2.08720 0.00000 0.00000 -0.00001 -0.00001 2.08719 R6 3.55103 0.00001 0.00000 0.00013 0.00013 3.55116 R7 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80502 R8 2.52336 0.00000 0.00000 0.00000 0.00000 2.52336 R9 2.88505 0.00000 0.00000 -0.00001 -0.00001 2.88504 R10 2.51962 0.00000 0.00000 0.00000 0.00000 2.51962 R11 2.86193 -0.00001 0.00000 -0.00005 -0.00005 2.86189 R12 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R13 2.72881 0.00002 0.00000 0.00011 0.00011 2.72892 R14 2.03987 0.00000 0.00000 0.00002 0.00002 2.03988 R15 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R16 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R18 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R19 2.75120 0.00002 0.00000 0.00005 0.00005 2.75125 R20 3.21667 -0.00001 0.00000 -0.00011 -0.00011 3.21656 A1 2.02638 0.00000 0.00000 0.00000 0.00000 2.02638 A2 2.07123 0.00000 0.00000 0.00002 0.00002 2.07125 A3 2.18555 0.00000 0.00000 -0.00002 -0.00002 2.18553 A4 1.92256 0.00000 0.00000 0.00002 0.00002 1.92258 A5 1.98933 0.00000 0.00000 0.00002 0.00002 1.98935 A6 1.82949 0.00000 0.00000 0.00002 0.00002 1.82951 A7 1.97246 0.00000 0.00000 -0.00001 -0.00001 1.97246 A8 1.81547 0.00000 0.00000 -0.00007 -0.00007 1.81540 A9 1.92097 0.00000 0.00000 0.00001 0.00001 1.92098 A10 1.96103 0.00000 0.00000 0.00001 0.00001 1.96104 A11 2.13985 0.00000 0.00000 -0.00002 -0.00002 2.13983 A12 2.18225 0.00000 0.00000 0.00001 0.00001 2.18226 A13 1.96106 0.00000 0.00000 -0.00001 -0.00001 1.96106 A14 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A15 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A16 1.89800 0.00000 0.00000 0.00009 0.00009 1.89809 A17 1.99541 0.00000 0.00000 0.00001 0.00001 1.99541 A18 1.89137 0.00000 0.00000 -0.00005 -0.00005 1.89132 A19 2.00214 0.00000 0.00000 0.00002 0.00002 2.00216 A20 1.86395 0.00000 0.00000 -0.00006 -0.00006 1.86389 A21 1.80334 0.00000 0.00000 -0.00002 -0.00002 1.80332 A22 2.00668 0.00000 0.00000 0.00001 0.00001 2.00670 A23 2.19883 0.00000 0.00000 -0.00003 -0.00003 2.19880 A24 2.07736 0.00000 0.00000 0.00001 0.00001 2.07737 A25 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A26 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A27 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A28 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A29 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A30 1.97303 0.00000 0.00000 0.00001 0.00001 1.97305 A31 1.86875 -0.00001 0.00000 -0.00013 -0.00013 1.86861 A32 1.69173 0.00000 0.00000 -0.00001 -0.00001 1.69172 A33 1.94223 0.00001 0.00000 0.00019 0.00019 1.94242 A34 2.03444 0.00000 0.00000 0.00002 0.00002 2.03446 D1 -0.88543 0.00000 0.00000 0.00003 0.00003 -0.88539 D2 -3.12376 0.00000 0.00000 0.00001 0.00001 -3.12375 D3 1.05798 0.00000 0.00000 -0.00003 -0.00003 1.05795 D4 2.24982 0.00000 0.00000 0.00005 0.00005 2.24987 D5 0.01149 0.00000 0.00000 0.00003 0.00003 0.01152 D6 -2.08996 0.00000 0.00000 -0.00001 -0.00001 -2.08997 D7 -0.03631 0.00000 0.00000 0.00001 0.00001 -0.03630 D8 3.13272 0.00000 0.00000 0.00006 0.00006 3.13279 D9 3.11210 0.00000 0.00000 -0.00001 -0.00001 3.11209 D10 -0.00206 0.00000 0.00000 0.00005 0.00005 -0.00201 D11 0.87277 0.00000 0.00000 0.00005 0.00005 0.87282 D12 -2.27996 0.00000 0.00000 0.00015 0.00015 -2.27981 D13 3.12031 0.00000 0.00000 0.00009 0.00009 3.12040 D14 -0.03242 0.00000 0.00000 0.00019 0.00019 -0.03223 D15 -1.07974 0.00000 0.00000 0.00006 0.00006 -1.07968 D16 2.05072 0.00000 0.00000 0.00016 0.00016 2.05088 D17 -2.94218 0.00000 0.00000 -0.00007 -0.00007 -2.94225 D18 -0.93816 0.00000 0.00000 0.00009 0.00009 -0.93807 D19 -0.92309 0.00000 0.00000 -0.00008 -0.00008 -0.92316 D20 1.08093 0.00000 0.00000 0.00009 0.00009 1.08102 D21 1.19476 0.00000 0.00000 -0.00012 -0.00012 1.19465 D22 -3.08441 0.00000 0.00000 0.00005 0.00005 -3.08435 D23 0.00241 0.00000 0.00000 -0.00014 -0.00014 0.00227 D24 3.14089 0.00000 0.00000 -0.00019 -0.00019 3.14070 D25 -3.12773 0.00000 0.00000 -0.00024 -0.00024 -3.12797 D26 0.01075 0.00000 0.00000 -0.00030 -0.00030 0.01046 D27 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D28 -3.11991 0.00000 0.00000 -0.00005 -0.00005 -3.11996 D29 3.13166 0.00000 0.00000 0.00011 0.00011 3.13177 D30 0.00911 0.00000 0.00000 0.00006 0.00006 0.00917 D31 -0.88006 0.00000 0.00000 0.00016 0.00016 -0.87990 D32 3.14044 0.00000 0.00000 0.00005 0.00005 3.14049 D33 1.13994 0.00000 0.00000 0.00010 0.00010 1.14004 D34 2.26452 0.00000 0.00000 0.00021 0.00021 2.26472 D35 0.00183 0.00000 0.00000 0.00010 0.00010 0.00193 D36 -1.99867 0.00000 0.00000 0.00015 0.00015 -1.99852 D37 -3.13004 0.00000 0.00000 -0.00002 -0.00002 -3.13007 D38 -0.00169 0.00000 0.00000 -0.00010 -0.00010 -0.00180 D39 0.00816 0.00000 0.00000 -0.00008 -0.00008 0.00808 D40 3.13651 0.00000 0.00000 -0.00016 -0.00016 3.13635 D41 0.92829 0.00000 0.00000 -0.00007 -0.00007 0.92822 D42 -2.23869 0.00000 0.00000 -0.00012 -0.00012 -2.23882 D43 -3.09592 0.00000 0.00000 0.00003 0.00003 -3.09590 D44 0.02028 0.00000 0.00000 -0.00002 -0.00002 0.02025 D45 -1.10932 0.00000 0.00000 -0.00003 -0.00003 -1.10935 D46 2.00688 0.00000 0.00000 -0.00008 -0.00008 2.00680 D47 -0.99934 0.00000 0.00000 0.00008 0.00008 -0.99926 D48 1.04267 0.00000 0.00000 0.00012 0.00012 1.04280 D49 -3.12253 0.00000 0.00000 0.00011 0.00011 -3.12242 D50 -0.06203 0.00000 0.00000 -0.00015 -0.00015 -0.06218 D51 1.88207 -0.00001 0.00000 -0.00024 -0.00024 1.88183 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000535 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-7.387261D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3426 -DE/DX = 0.0 ! ! R3 R(1,8) 1.083 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5099 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1045 -DE/DX = 0.0 ! ! R6 R(2,18) 1.8791 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4844 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3353 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5267 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3333 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5145 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1084 -DE/DX = 0.0 ! ! R13 R(5,19) 1.444 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0795 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0799 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0807 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0811 -DE/DX = 0.0 ! ! R18 R(11,15) 1.082 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4559 -DE/DX = 0.0 ! ! R20 R(18,19) 1.7022 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1033 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.6726 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.2231 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.1547 -DE/DX = 0.0 ! ! A5 A(1,2,9) 113.9799 -DE/DX = 0.0 ! ! A6 A(1,2,18) 104.8221 -DE/DX = 0.0 ! ! A7 A(3,2,9) 113.0138 -DE/DX = 0.0 ! ! A8 A(3,2,18) 104.0188 -DE/DX = 0.0 ! ! A9 A(9,2,18) 110.0632 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3586 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.6044 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.0336 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3607 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.5855 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.0535 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.7476 -DE/DX = 0.0 ! ! A17 A(4,5,12) 114.3285 -DE/DX = 0.0 ! ! A18 A(4,5,19) 108.3675 -DE/DX = 0.0 ! ! A19 A(6,5,12) 114.7141 -DE/DX = 0.0 ! ! A20 A(6,5,19) 106.7967 -DE/DX = 0.0 ! ! A21 A(12,5,19) 103.3239 -DE/DX = 0.0 ! ! A22 A(1,6,5) 114.9744 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.9837 -DE/DX = 0.0 ! ! A24 A(5,6,13) 119.0238 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.6087 -DE/DX = 0.0 ! ! A26 A(3,10,16) 123.4198 -DE/DX = 0.0 ! ! A27 A(7,10,16) 112.9636 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.5601 -DE/DX = 0.0 ! ! A29 A(4,11,15) 123.3897 -DE/DX = 0.0 ! ! A30 A(14,11,15) 113.0464 -DE/DX = 0.0 ! ! A31 A(2,18,17) 107.0712 -DE/DX = 0.0 ! ! A32 A(2,18,19) 96.9288 -DE/DX = 0.0 ! ! A33 A(17,18,19) 111.2817 -DE/DX = 0.0 ! ! A34 A(5,19,18) 116.5649 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -50.7314 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -178.9784 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) 60.6176 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 128.9054 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 0.6584 -DE/DX = 0.0 ! ! D6 D(8,1,2,18) -119.7456 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -2.0802 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 179.4919 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 178.3099 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -0.118 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 50.0059 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -130.6322 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 178.7807 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -1.8573 -DE/DX = 0.0 ! ! D15 D(18,2,3,4) -61.8646 -DE/DX = 0.0 ! ! D16 D(18,2,3,10) 117.4974 -DE/DX = 0.0 ! ! D17 D(1,2,18,17) -168.5742 -DE/DX = 0.0 ! ! D18 D(1,2,18,19) -53.7526 -DE/DX = 0.0 ! ! D19 D(3,2,18,17) -52.889 -DE/DX = 0.0 ! ! D20 D(3,2,18,19) 61.9326 -DE/DX = 0.0 ! ! D21 D(9,2,18,17) 68.4549 -DE/DX = 0.0 ! ! D22 D(9,2,18,19) -176.7235 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 0.1378 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) 179.9597 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -179.2057 -DE/DX = 0.0 ! ! D26 D(10,3,4,11) 0.6162 -DE/DX = 0.0 ! ! D27 D(2,3,10,7) 0.1517 -DE/DX = 0.0 ! ! D28 D(2,3,10,16) -178.7576 -DE/DX = 0.0 ! ! D29 D(4,3,10,7) 179.431 -DE/DX = 0.0 ! ! D30 D(4,3,10,16) 0.5217 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -50.4235 -DE/DX = 0.0 ! ! D32 D(3,4,5,12) 179.934 -DE/DX = 0.0 ! ! D33 D(3,4,5,19) 65.3135 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) 129.7473 -DE/DX = 0.0 ! ! D35 D(11,4,5,12) 0.1049 -DE/DX = 0.0 ! ! D36 D(11,4,5,19) -114.5156 -DE/DX = 0.0 ! ! D37 D(3,4,11,14) -179.3383 -DE/DX = 0.0 ! ! D38 D(3,4,11,15) -0.097 -DE/DX = 0.0 ! ! D39 D(5,4,11,14) 0.4674 -DE/DX = 0.0 ! ! D40 D(5,4,11,15) 179.7087 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) 53.1872 -DE/DX = 0.0 ! ! D42 D(4,5,6,13) -128.2676 -DE/DX = 0.0 ! ! D43 D(12,5,6,1) -177.3834 -DE/DX = 0.0 ! ! D44 D(12,5,6,13) 1.1618 -DE/DX = 0.0 ! ! D45 D(19,5,6,1) -63.5596 -DE/DX = 0.0 ! ! D46 D(19,5,6,13) 114.9856 -DE/DX = 0.0 ! ! D47 D(4,5,19,18) -57.2579 -DE/DX = 0.0 ! ! D48 D(6,5,19,18) 59.7407 -DE/DX = 0.0 ! ! D49 D(12,5,19,18) -178.9075 -DE/DX = 0.0 ! ! D50 D(2,18,19,5) -3.5541 -DE/DX = 0.0 ! ! D51 D(17,18,19,5) 107.8349 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RPM6|ZDO|C8H8O2S1|VHP115|17-Dec-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.7157229259,0.3950620615,0.0011960937|C,-1 .018813517,1.8169341677,-0.3380728255|C,0.209409819,2.4905167648,-0.90 15499494|C,0.8383408114,1.6997593537,-1.9889679864|C,0.0866880555,0.40 14975881,-2.2724525184|C,-0.1302474694,-0.3308598534,-0.9647018152|H,0 .1673146239,4.2320347856,0.3276293241|H,-0.9716941655,0.030446154,0.98 83770639|H,-1.4833491845,2.3860155538,0.4867119044|C,0.6486061506,3.67 1753864,-0.4601592|C,1.9314277945,2.0474429374,-2.6686976643|H,0.52849 24324,-0.2147318493,-3.0809259149|H,0.1641453704,-1.3666599962,-0.8894 21786|H,2.3563407158,1.4500547899,-3.4632077979|H,2.4780243356,2.96382 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 19:38:04 2017.