Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7176. 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 26-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactiv ity\Exercise 3\Final Files\DA_Exo_Product_OptFreq_PM6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.99826 -1.0558 -0.16233 C -1.71019 -1.55627 0.03577 C -0.63461 -0.67665 0.24068 C -0.86578 0.7134 0.23135 C -2.16019 1.20735 0.02895 C -3.22584 0.32498 -0.16164 H 0.83467 -2.26676 0.22837 H -3.82909 -1.74299 -0.31751 H -1.54194 -2.6315 0.03707 C 0.7312 -1.19741 0.48929 C 0.30514 1.64237 0.38419 H -2.33717 2.28227 0.01661 H -4.23193 0.71135 -0.31459 H 0.71776 1.64061 1.41115 S 2.01548 -0.27015 -0.45225 O 1.32448 1.25997 -0.54706 O 3.15636 -0.24179 0.46459 H 0.08041 2.68663 0.08715 H 0.97285 -1.14789 1.5736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.396 estimate D2E/DX2 ! ! R2 R(1,6) 1.3994 estimate D2E/DX2 ! ! R3 R(1,8) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4045 estimate D2E/DX2 ! ! R5 R(2,9) 1.0883 estimate D2E/DX2 ! ! R6 R(3,4) 1.4092 estimate D2E/DX2 ! ! R7 R(3,10) 1.4827 estimate D2E/DX2 ! ! R8 R(4,5) 1.4002 estimate D2E/DX2 ! ! R9 R(4,11) 1.5025 estimate D2E/DX2 ! ! R10 R(5,6) 1.3966 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0885 estimate D2E/DX2 ! ! R13 R(7,10) 1.1056 estimate D2E/DX2 ! ! R14 R(10,15) 1.8427 estimate D2E/DX2 ! ! R15 R(10,19) 1.112 estimate D2E/DX2 ! ! R16 R(11,14) 1.1068 estimate D2E/DX2 ! ! R17 R(11,16) 1.4327 estimate D2E/DX2 ! ! R18 R(11,18) 1.1087 estimate D2E/DX2 ! ! R19 R(15,16) 1.6816 estimate D2E/DX2 ! ! R20 R(15,17) 1.4639 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.246 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.8541 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.8999 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.184 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.8024 estimate D2E/DX2 ! ! A6 A(3,2,9) 120.0126 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.4194 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.6594 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.9125 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0403 estimate D2E/DX2 ! ! A11 A(3,4,11) 118.7764 estimate D2E/DX2 ! ! A12 A(5,4,11) 121.1344 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.1482 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9931 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.8584 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9579 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0305 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0109 estimate D2E/DX2 ! ! A19 A(3,10,7) 112.7274 estimate D2E/DX2 ! ! A20 A(3,10,15) 112.3082 estimate D2E/DX2 ! ! A21 A(3,10,19) 110.3667 estimate D2E/DX2 ! ! A22 A(7,10,15) 107.5117 estimate D2E/DX2 ! ! A23 A(7,10,19) 104.6468 estimate D2E/DX2 ! ! A24 A(15,10,19) 108.9269 estimate D2E/DX2 ! ! A25 A(4,11,14) 112.5795 estimate D2E/DX2 ! ! A26 A(4,11,16) 108.8648 estimate D2E/DX2 ! ! A27 A(4,11,18) 113.3999 estimate D2E/DX2 ! ! A28 A(14,11,16) 109.7221 estimate D2E/DX2 ! ! A29 A(14,11,18) 109.006 estimate D2E/DX2 ! ! A30 A(16,11,18) 102.7953 estimate D2E/DX2 ! ! A31 A(10,15,16) 101.554 estimate D2E/DX2 ! ! A32 A(10,15,17) 103.4678 estimate D2E/DX2 ! ! A33 A(16,15,17) 109.7505 estimate D2E/DX2 ! ! A34 A(11,16,15) 119.9073 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.1702 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.8023 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.8007 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.1687 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.4249 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.8854 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.6042 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0855 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.6142 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 178.3055 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.7544 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -1.3258 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.469 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -177.0154 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -178.4589 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 4.0567 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 15.2328 estimate D2E/DX2 ! ! D18 D(2,3,10,15) 136.8663 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -101.3779 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -165.8528 estimate D2E/DX2 ! ! D21 D(4,3,10,15) -44.2193 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 77.5365 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.1211 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.6755 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 177.5451 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -2.2515 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -71.7307 estimate D2E/DX2 ! ! D28 D(3,4,11,16) 50.1604 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 163.9184 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 110.8135 estimate D2E/DX2 ! ! D31 D(5,4,11,16) -127.2954 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -13.5374 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.5695 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 179.7408 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.2274 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.4623 estimate D2E/DX2 ! ! D37 D(3,10,15,16) 30.1747 estimate D2E/DX2 ! ! D38 D(3,10,15,17) 143.9797 estimate D2E/DX2 ! ! D39 D(7,10,15,16) 154.7406 estimate D2E/DX2 ! ! D40 D(7,10,15,17) -91.4543 estimate D2E/DX2 ! ! D41 D(19,10,15,16) -92.3985 estimate D2E/DX2 ! ! D42 D(19,10,15,17) 21.4066 estimate D2E/DX2 ! ! D43 D(4,11,16,15) -60.9862 estimate D2E/DX2 ! ! D44 D(14,11,16,15) 62.6238 estimate D2E/DX2 ! ! D45 D(18,11,16,15) 178.4845 estimate D2E/DX2 ! ! D46 D(10,15,16,11) 20.8692 estimate D2E/DX2 ! ! D47 D(17,15,16,11) -88.1555 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998261 -1.055798 -0.162328 2 6 0 -1.710194 -1.556273 0.035774 3 6 0 -0.634608 -0.676650 0.240682 4 6 0 -0.865775 0.713397 0.231352 5 6 0 -2.160186 1.207352 0.028952 6 6 0 -3.225840 0.324980 -0.161644 7 1 0 0.834666 -2.266760 0.228368 8 1 0 -3.829094 -1.742991 -0.317512 9 1 0 -1.541940 -2.631499 0.037070 10 6 0 0.731202 -1.197409 0.489289 11 6 0 0.305139 1.642371 0.384194 12 1 0 -2.337173 2.282268 0.016612 13 1 0 -4.231931 0.711348 -0.314594 14 1 0 0.717764 1.640613 1.411148 15 16 0 2.015478 -0.270154 -0.452251 16 8 0 1.324483 1.259968 -0.547057 17 8 0 3.156364 -0.241789 0.464594 18 1 0 0.080414 2.686634 0.087151 19 1 0 0.972850 -1.147892 1.573602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396007 0.000000 3 C 2.427556 1.404496 0.000000 4 C 2.798666 2.429546 1.409169 0.000000 5 C 2.420910 2.800029 2.433451 1.400163 0.000000 6 C 1.399407 2.423896 2.807065 2.423885 1.396612 7 H 4.038614 2.649188 2.165033 3.431158 4.591117 8 H 1.089312 2.156249 3.413708 3.887975 3.407318 9 H 2.154870 1.088312 2.164750 3.418080 3.888325 10 C 3.788608 2.508959 1.482711 2.503607 3.788787 11 C 4.300146 3.796615 2.506308 1.502462 2.528491 12 H 3.407601 3.889456 3.421130 2.161592 1.089459 13 H 2.160540 3.409402 3.895588 3.410142 2.157816 14 H 4.853380 4.243432 2.927219 2.181569 3.221921 15 S 5.083195 3.971511 2.769179 3.120305 4.455418 16 O 4.919035 4.180929 2.865146 2.387863 3.532347 17 O 6.239796 5.059164 3.822396 4.140578 5.527703 18 H 4.852451 4.605559 3.441876 2.193110 2.685508 19 H 4.334934 3.119361 2.140716 2.940506 4.212960 6 7 8 9 10 6 C 0.000000 7 H 4.832901 0.000000 8 H 2.159795 4.724720 0.000000 9 H 3.408192 2.412029 2.479163 0.000000 10 C 4.289471 1.105575 4.663141 2.725489 0.000000 11 C 3.808053 3.947909 5.389337 4.668850 2.873487 12 H 2.156961 5.549690 4.305831 4.977742 4.663314 13 H 1.088528 5.902062 2.487180 4.305153 5.377943 14 H 4.444837 4.084140 5.925450 5.024469 2.984020 15 S 5.282996 2.417436 6.028800 4.297745 1.842733 16 O 4.661350 3.644038 5.969071 4.868378 2.732160 17 O 6.437851 3.089756 7.187623 5.288436 2.606766 18 H 4.070703 5.012479 5.921958 5.560313 3.958665 19 H 4.775922 1.755168 5.195106 3.299423 1.112016 11 12 13 14 15 11 C 0.000000 12 H 2.743428 0.000000 13 H 4.684027 2.483464 0.000000 14 H 1.106751 3.418931 5.323645 0.000000 15 S 2.698639 5.067570 6.325537 2.967718 0.000000 16 O 1.432663 3.843247 5.588270 2.085082 1.681587 17 O 3.418480 6.062219 7.490161 3.222758 1.463909 18 H 1.108702 2.452186 4.760197 1.803703 3.574636 19 H 3.105817 5.014625 5.840531 2.804857 2.441634 16 17 18 19 16 O 0.000000 17 O 2.575752 0.000000 18 H 1.996322 4.263753 0.000000 19 H 3.227790 2.611255 4.208274 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 -2.980864 -0.948017 -0.189234 2 6 0 -1.708889 -1.497508 -0.019010 3 6 0 -0.603045 -0.661663 0.207007 4 6 0 -0.787633 0.734786 0.247169 5 6 0 -2.066197 1.278123 0.072479 6 6 0 -3.162105 0.438709 -0.139411 7 1 0 0.812078 -2.298299 0.128153 8 1 0 -3.835306 -1.601491 -0.360990 9 1 0 -1.576700 -2.577131 -0.055906 10 6 0 0.746307 -1.235737 0.426368 11 6 0 0.414764 1.618556 0.422055 12 1 0 -2.207203 2.358107 0.098399 13 1 0 -4.155766 0.863306 -0.270742 14 1 0 0.834383 1.567688 1.444908 15 16 0 2.054169 -0.319708 -0.493443 16 8 0 1.414102 1.234867 -0.530116 17 8 0 3.201849 -0.360864 0.414394 18 1 0 0.223000 2.679325 0.162793 19 1 0 0.997173 -1.231690 1.509711 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4186807 0.6905428 0.5684734 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0668025127 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) = -0.788716528522E-01 A.U. after 21 cycles NFock= 20 Conv=0.86D-08 -V/T= 0.9977 ********************************************************************** 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 -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71687 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54452 -0.53554 -0.52747 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47643 -0.46801 -0.45627 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36631 -0.35907 -0.32605 Alpha virt. eigenvalues -- -0.00519 -0.00221 0.01035 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11277 0.12338 0.13329 0.15699 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20428 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21779 0.22141 Alpha virt. eigenvalues -- 0.23000 0.23415 0.26620 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110839 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206678 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.907011 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.102341 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123438 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167082 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.810690 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853986 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846068 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611403 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.018031 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850885 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.848979 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.863599 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779398 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.562142 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.699621 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845718 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.792090 Mulliken charges: 1 1 C -0.110839 2 C -0.206678 3 C 0.092989 4 C -0.102341 5 C -0.123438 6 C -0.167082 7 H 0.189310 8 H 0.146014 9 H 0.153932 10 C -0.611403 11 C -0.018031 12 H 0.149115 13 H 0.151021 14 H 0.136401 15 S 1.220602 16 O -0.562142 17 O -0.699621 18 H 0.154282 19 H 0.207910 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035174 2 C -0.052746 3 C 0.092989 4 C -0.102341 5 C 0.025677 6 C -0.016060 10 C -0.214183 11 C 0.272652 15 S 1.220602 16 O -0.562142 17 O -0.699621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0869 Y= -0.8266 Z= -0.6331 Tot= 4.2174 N-N= 3.410668025127D+02 E-N=-6.103378491804D+02 KE=-3.436847961475D+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 -0.000011785 0.000021347 0.000066711 2 6 -0.000050423 0.000018354 -0.000052253 3 6 0.000000522 -0.000016604 -0.000086375 4 6 -0.000013871 -0.000008589 -0.000042071 5 6 0.000019603 -0.000011609 0.000078241 6 6 -0.000014784 0.000018608 0.000131490 7 1 -0.000004115 0.000042189 -0.000017956 8 1 0.000001055 0.000003713 0.000009231 9 1 -0.000007335 0.000006424 -0.000009000 10 6 0.000020078 -0.000081195 -0.000142760 11 6 0.000015434 -0.000020750 -0.000098631 12 1 0.000005353 -0.000005191 0.000010940 13 1 0.000014499 -0.000003690 0.000021546 14 1 0.000003006 0.000001238 -0.000011411 15 16 0.000259824 0.000007407 0.000170380 16 8 0.000003517 -0.000076172 -0.000146400 17 8 -0.000231057 0.000128556 0.000185395 18 1 0.000001422 -0.000003909 -0.000010253 19 1 -0.000010942 -0.000020128 -0.000056824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259824 RMS 0.000074704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319916 RMS 0.000098923 Search for a local minimum. Step number 1 out of a maximum of 111 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 --- 0.00799 0.01292 0.01454 0.01661 0.02074 Eigenvalues --- 0.02090 0.02100 0.02105 0.02115 0.02117 Eigenvalues --- 0.02126 0.04306 0.06437 0.06663 0.06840 Eigenvalues --- 0.07360 0.10012 0.11109 0.11498 0.11780 Eigenvalues --- 0.14865 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19113 0.22000 0.22278 0.22784 0.23267 Eigenvalues --- 0.23754 0.24631 0.31243 0.32387 0.32738 Eigenvalues --- 0.32946 0.33006 0.33073 0.34875 0.34892 Eigenvalues --- 0.34983 0.35008 0.36473 0.39020 0.40295 Eigenvalues --- 0.41554 0.44307 0.45352 0.45854 0.46128 Eigenvalues --- 0.89987 RFO step: Lambda=-4.11683779D-05 EMin= 7.99299736D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01062781 RMS(Int)= 0.00007009 Iteration 2 RMS(Cart)= 0.00008547 RMS(Int)= 0.00001063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63807 0.00001 0.00000 -0.00002 -0.00002 2.63805 R2 2.64450 -0.00001 0.00000 -0.00016 -0.00016 2.64433 R3 2.05850 0.00000 0.00000 -0.00001 -0.00001 2.05849 R4 2.65411 0.00003 0.00000 0.00017 0.00017 2.65428 R5 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R6 2.66294 -0.00002 0.00000 0.00029 0.00029 2.66323 R7 2.80192 0.00003 0.00000 0.00050 0.00050 2.80241 R8 2.64593 -0.00006 0.00000 -0.00009 -0.00009 2.64583 R9 2.83924 0.00001 0.00000 -0.00019 -0.00019 2.83906 R10 2.63921 -0.00004 0.00000 -0.00019 -0.00019 2.63902 R11 2.05878 -0.00001 0.00000 -0.00002 -0.00002 2.05876 R12 2.05702 -0.00002 0.00000 -0.00005 -0.00005 2.05697 R13 2.08923 -0.00004 0.00000 -0.00011 -0.00011 2.08912 R14 3.48226 -0.00007 0.00000 -0.00008 -0.00009 3.48217 R15 2.10141 -0.00006 0.00000 -0.00018 -0.00018 2.10123 R16 2.09146 -0.00001 0.00000 -0.00003 -0.00003 2.09143 R17 2.70734 0.00000 0.00000 -0.00022 -0.00022 2.70712 R18 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 R19 3.17774 -0.00007 0.00000 -0.00047 -0.00047 3.17727 R20 2.76639 -0.00006 0.00000 -0.00007 -0.00007 2.76632 A1 2.09869 0.00001 0.00000 -0.00001 -0.00001 2.09867 A2 2.09185 0.00000 0.00000 0.00002 0.00002 2.09186 A3 2.09265 -0.00001 0.00000 0.00000 0.00000 2.09264 A4 2.09761 -0.00002 0.00000 0.00035 0.00035 2.09795 A5 2.09095 0.00000 0.00000 -0.00024 -0.00024 2.09070 A6 2.09462 0.00002 0.00000 -0.00014 -0.00014 2.09448 A7 2.08426 -0.00003 0.00000 -0.00055 -0.00055 2.08371 A8 2.10590 0.00020 0.00000 -0.00078 -0.00077 2.10514 A9 2.09287 -0.00018 0.00000 0.00122 0.00119 2.09406 A10 2.09510 0.00003 0.00000 0.00008 0.00009 2.09518 A11 2.07304 0.00003 0.00000 0.00132 0.00129 2.07433 A12 2.11419 -0.00007 0.00000 -0.00132 -0.00130 2.11289 A13 2.09698 0.00001 0.00000 0.00027 0.00026 2.09724 A14 2.09428 -0.00001 0.00000 -0.00017 -0.00017 2.09411 A15 2.09192 0.00000 0.00000 -0.00009 -0.00009 2.09184 A16 2.09366 0.00000 0.00000 -0.00019 -0.00019 2.09347 A17 2.09493 0.00001 0.00000 0.00011 0.00011 2.09504 A18 2.09459 0.00000 0.00000 0.00007 0.00007 2.09466 A19 1.96746 0.00006 0.00000 0.00021 0.00021 1.96768 A20 1.96015 0.00022 0.00000 0.00345 0.00341 1.96356 A21 1.92626 -0.00018 0.00000 -0.00175 -0.00174 1.92452 A22 1.87643 -0.00001 0.00000 0.00037 0.00039 1.87682 A23 1.82643 0.00003 0.00000 -0.00058 -0.00058 1.82585 A24 1.90113 -0.00014 0.00000 -0.00203 -0.00202 1.89911 A25 1.96488 -0.00007 0.00000 -0.00021 -0.00022 1.96467 A26 1.90005 0.00028 0.00000 0.00156 0.00154 1.90159 A27 1.97920 -0.00004 0.00000 -0.00041 -0.00040 1.97880 A28 1.91501 -0.00017 0.00000 -0.00112 -0.00112 1.91389 A29 1.90251 0.00002 0.00000 -0.00021 -0.00021 1.90230 A30 1.79412 -0.00001 0.00000 0.00042 0.00043 1.79455 A31 1.77245 0.00009 0.00000 0.00074 0.00068 1.77313 A32 1.80585 -0.00020 0.00000 -0.00148 -0.00147 1.80438 A33 1.91551 -0.00007 0.00000 -0.00208 -0.00207 1.91344 A34 2.09278 -0.00024 0.00000 -0.00130 -0.00134 2.09144 D1 0.00297 0.00004 0.00000 0.00174 0.00174 0.00471 D2 3.13814 -0.00005 0.00000 -0.00293 -0.00293 3.13521 D3 -3.13811 0.00006 0.00000 0.00286 0.00286 -3.13526 D4 -0.00294 -0.00003 0.00000 -0.00182 -0.00182 -0.00476 D5 0.00742 0.00004 0.00000 0.00188 0.00188 0.00929 D6 -3.13959 0.00001 0.00000 0.00067 0.00067 -3.13893 D7 -3.13468 0.00002 0.00000 0.00076 0.00076 -3.13392 D8 0.00149 -0.00001 0.00000 -0.00045 -0.00045 0.00104 D9 -0.01072 -0.00009 0.00000 -0.00422 -0.00423 -0.01495 D10 3.11202 -0.00019 0.00000 -0.01084 -0.01084 3.10118 D11 3.13731 0.00000 0.00000 0.00046 0.00046 3.13777 D12 -0.02314 -0.00010 0.00000 -0.00616 -0.00615 -0.02929 D13 0.00819 0.00006 0.00000 0.00313 0.00313 0.01132 D14 -3.08950 0.00002 0.00000 0.00114 0.00115 -3.08836 D15 -3.11470 0.00016 0.00000 0.00972 0.00972 -3.10497 D16 0.07080 0.00012 0.00000 0.00773 0.00774 0.07854 D17 0.26586 0.00004 0.00000 0.00989 0.00990 0.27576 D18 2.38877 0.00024 0.00000 0.01310 0.01312 2.40188 D19 -1.76938 0.00009 0.00000 0.01163 0.01163 -1.75775 D20 -2.89468 -0.00006 0.00000 0.00322 0.00323 -2.89145 D21 -0.77177 0.00014 0.00000 0.00643 0.00645 -0.76532 D22 1.35327 -0.00001 0.00000 0.00496 0.00496 1.35823 D23 0.00211 0.00002 0.00000 0.00045 0.00045 0.00256 D24 -3.13593 -0.00003 0.00000 -0.00170 -0.00170 -3.13763 D25 3.09875 0.00006 0.00000 0.00255 0.00255 3.10129 D26 -0.03930 0.00001 0.00000 0.00040 0.00040 -0.03890 D27 -1.25194 -0.00005 0.00000 -0.00894 -0.00894 -1.26087 D28 0.87546 -0.00012 0.00000 -0.00941 -0.00942 0.86605 D29 2.86092 0.00001 0.00000 -0.00815 -0.00816 2.85276 D30 1.93406 -0.00009 0.00000 -0.01099 -0.01098 1.92308 D31 -2.22172 -0.00016 0.00000 -0.01146 -0.01146 -2.23319 D32 -0.23627 -0.00003 0.00000 -0.01020 -0.01020 -0.24648 D33 -0.00994 -0.00007 0.00000 -0.00296 -0.00297 -0.01291 D34 3.13707 -0.00004 0.00000 -0.00176 -0.00176 3.13531 D35 3.12811 -0.00002 0.00000 -0.00082 -0.00082 3.12729 D36 -0.00807 0.00001 0.00000 0.00039 0.00039 -0.00768 D37 0.52665 -0.00021 0.00000 -0.01702 -0.01702 0.50962 D38 2.51292 -0.00031 0.00000 -0.01949 -0.01950 2.49342 D39 2.70073 0.00001 0.00000 -0.01419 -0.01419 2.68654 D40 -1.59618 -0.00009 0.00000 -0.01666 -0.01667 -1.61284 D41 -1.61266 -0.00003 0.00000 -0.01567 -0.01566 -1.62832 D42 0.37362 -0.00013 0.00000 -0.01814 -0.01813 0.35548 D43 -1.06441 0.00002 0.00000 -0.00585 -0.00584 -1.07025 D44 1.09299 0.00000 0.00000 -0.00582 -0.00582 1.08717 D45 3.11514 -0.00005 0.00000 -0.00633 -0.00632 3.10882 D46 0.36424 0.00011 0.00000 0.01661 0.01660 0.38084 D47 -1.53860 0.00032 0.00000 0.01863 0.01864 -1.51997 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.063871 0.001800 NO RMS Displacement 0.010624 0.001200 NO Predicted change in Energy=-2.074056D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999228 -1.055234 -0.159526 2 6 0 -1.709926 -1.556234 0.028904 3 6 0 -0.633078 -0.677577 0.231932 4 6 0 -0.864138 0.712658 0.225333 5 6 0 -2.159609 1.207066 0.031329 6 6 0 -3.226834 0.325438 -0.153084 7 1 0 0.835610 -2.268665 0.217350 8 1 0 -3.831156 -1.742008 -0.310593 9 1 0 -1.542300 -2.631547 0.028470 10 6 0 0.731461 -1.200818 0.483850 11 6 0 0.306241 1.642765 0.374374 12 1 0 -2.336502 2.282024 0.022719 13 1 0 -4.233910 0.712314 -0.297858 14 1 0 0.717257 1.646956 1.401949 15 16 0 2.025631 -0.269370 -0.439741 16 8 0 1.328439 1.256485 -0.551960 17 8 0 3.148669 -0.229186 0.498393 18 1 0 0.081014 2.685260 0.071565 19 1 0 0.965716 -1.158610 1.569994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395997 0.000000 3 C 2.427866 1.404585 0.000000 4 C 2.798601 2.429364 1.409320 0.000000 5 C 2.420617 2.799651 2.433601 1.400115 0.000000 6 C 1.399322 2.423803 2.807463 2.423937 1.396512 7 H 4.039855 2.650060 2.165368 3.431835 4.592019 8 H 1.089305 2.156244 3.413950 3.887904 3.407054 9 H 2.154703 1.088300 2.164736 3.417948 3.887933 10 C 3.788557 2.508718 1.482974 2.504827 3.789586 11 C 4.300043 3.797087 2.507308 1.502364 2.527435 12 H 3.407302 3.889069 3.421207 2.161439 1.089450 13 H 2.160509 3.409337 3.895955 3.410146 2.157747 14 H 4.853071 4.246987 2.931859 2.181319 3.216902 15 S 5.093654 3.978697 2.772456 3.123695 4.462959 16 O 4.922068 4.180963 2.864023 2.389000 3.536827 17 O 6.237937 5.058401 3.817547 4.130890 5.518948 18 H 4.851040 4.604298 3.441557 2.192742 2.684599 19 H 4.326975 3.113217 2.139613 2.942469 4.210887 6 7 8 9 10 6 C 0.000000 7 H 4.834257 0.000000 8 H 2.159711 4.725970 0.000000 9 H 3.407988 2.412844 2.478932 0.000000 10 C 4.289900 1.105516 4.662778 2.724765 0.000000 11 C 3.807385 3.950211 5.389241 4.669743 2.877284 12 H 2.156809 5.550581 4.305569 4.977346 4.664250 13 H 1.088501 5.903533 2.487181 4.304958 5.378295 14 H 4.440765 4.092600 5.925027 5.029676 2.992145 15 S 5.293804 2.417664 6.040472 4.304560 1.842686 16 O 4.666525 3.641621 5.972490 4.867734 2.732695 17 O 6.432657 3.096563 7.187563 5.291253 2.605221 18 H 4.069532 5.013187 5.920459 5.559267 3.961649 19 H 4.769578 1.754649 5.185262 3.291806 1.111920 11 12 13 14 15 11 C 0.000000 12 H 2.741606 0.000000 13 H 4.683013 2.483328 0.000000 14 H 1.106735 3.410430 5.317609 0.000000 15 S 2.697285 5.074612 6.337641 2.962427 0.000000 16 O 1.432548 3.848867 5.594678 2.084171 1.681340 17 O 3.405728 6.051409 7.484846 3.201264 1.463873 18 H 1.108700 2.451402 4.758946 1.803552 3.573907 19 H 3.116427 5.013649 5.833125 2.821555 2.439919 16 17 18 19 16 O 0.000000 17 O 2.573655 0.000000 18 H 1.996559 4.252845 0.000000 19 H 3.235265 2.603352 4.219399 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 -2.984827 -0.944801 -0.183877 2 6 0 -1.711883 -1.495987 -0.026980 3 6 0 -0.603485 -0.662466 0.195636 4 6 0 -0.786458 0.734198 0.240743 5 6 0 -2.065846 1.279209 0.078107 6 6 0 -3.164556 0.441728 -0.126113 7 1 0 0.809190 -2.301273 0.109139 8 1 0 -3.841350 -1.596902 -0.350363 9 1 0 -1.581497 -2.575696 -0.067287 10 6 0 0.744474 -1.240708 0.414392 11 6 0 0.416682 1.617840 0.410241 12 1 0 -2.205591 2.359204 0.109461 13 1 0 -4.158985 0.867722 -0.246417 14 1 0 0.837205 1.571223 1.432909 15 16 0 2.061325 -0.321585 -0.489272 16 8 0 1.416212 1.230240 -0.539970 17 8 0 3.193819 -0.353386 0.437751 18 1 0 0.224758 2.677588 0.146959 19 1 0 0.990209 -1.245410 1.498808 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4215387 0.6898761 0.5680279 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0683506200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Final Files\DA_Exo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000157 0.000224 0.000289 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) = -0.789050879843E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9977 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 -0.000009220 -0.000025913 0.000019066 2 6 -0.000007408 0.000000087 0.000252369 3 6 0.000008844 0.000091454 0.000120038 4 6 0.000136609 -0.000201527 -0.000143912 5 6 -0.000005581 0.000054666 0.000168276 6 6 -0.000042588 0.000008099 -0.000076451 7 1 -0.000042691 0.000060658 -0.000123317 8 1 0.000008156 -0.000003618 -0.000023877 9 1 0.000017828 -0.000002180 -0.000119458 10 6 -0.000050571 0.000024226 -0.000377687 11 6 0.000082047 0.000020368 0.000043804 12 1 0.000000337 0.000011838 -0.000030041 13 1 -0.000002741 -0.000001450 0.000040685 14 1 -0.000031079 0.000026054 0.000098711 15 16 -0.000026440 0.000045714 0.000127669 16 8 -0.000102024 -0.000148867 -0.000302590 17 8 0.000063704 0.000056786 0.000245287 18 1 0.000016849 -0.000000288 -0.000047934 19 1 -0.000014030 -0.000016107 0.000129360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377687 RMS 0.000106137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207625 RMS 0.000068664 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.34D-05 DEPred=-2.07D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 6.29D-02 DXNew= 5.0454D-01 1.8867D-01 Trust test= 1.61D+00 RLast= 6.29D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00237 0.01325 0.01462 0.01663 0.02037 Eigenvalues --- 0.02098 0.02103 0.02113 0.02115 0.02125 Eigenvalues --- 0.02461 0.04182 0.06437 0.06723 0.07011 Eigenvalues --- 0.07517 0.10065 0.11100 0.11508 0.11829 Eigenvalues --- 0.14871 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.19204 0.22000 0.22203 0.22792 0.23174 Eigenvalues --- 0.23670 0.24661 0.31269 0.32504 0.32738 Eigenvalues --- 0.32954 0.33070 0.33510 0.34878 0.34892 Eigenvalues --- 0.34984 0.35010 0.36488 0.39018 0.40416 Eigenvalues --- 0.41667 0.44339 0.45369 0.45859 0.46143 Eigenvalues --- 0.90467 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.34241017D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.67088 -1.67088 Iteration 1 RMS(Cart)= 0.02667590 RMS(Int)= 0.00045967 Iteration 2 RMS(Cart)= 0.00054196 RMS(Int)= 0.00010951 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00010951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63805 0.00001 -0.00003 -0.00004 -0.00005 2.63800 R2 2.64433 0.00003 -0.00027 0.00006 -0.00017 2.64416 R3 2.05849 0.00000 -0.00002 0.00001 -0.00002 2.05847 R4 2.65428 -0.00002 0.00028 -0.00010 0.00017 2.65445 R5 2.05659 0.00000 -0.00004 0.00006 0.00002 2.05661 R6 2.66323 -0.00015 0.00048 -0.00042 0.00004 2.66327 R7 2.80241 -0.00016 0.00083 -0.00059 0.00023 2.80264 R8 2.64583 0.00004 -0.00015 0.00042 0.00025 2.64608 R9 2.83906 0.00003 -0.00031 -0.00014 -0.00042 2.83864 R10 2.63902 0.00005 -0.00032 0.00028 -0.00001 2.63901 R11 2.05876 0.00001 -0.00003 0.00011 0.00008 2.05884 R12 2.05697 0.00000 -0.00008 0.00002 -0.00007 2.05690 R13 2.08912 -0.00003 -0.00019 -0.00017 -0.00036 2.08877 R14 3.48217 -0.00013 -0.00015 -0.00083 -0.00105 3.48113 R15 2.10123 0.00012 -0.00030 0.00117 0.00086 2.10209 R16 2.09143 0.00008 -0.00005 0.00067 0.00063 2.09205 R17 2.70712 0.00005 -0.00036 -0.00003 -0.00034 2.70679 R18 2.09514 0.00001 -0.00001 0.00008 0.00007 2.09521 R19 3.17727 -0.00008 -0.00078 -0.00090 -0.00169 3.17558 R20 2.76632 0.00021 -0.00011 0.00067 0.00056 2.76688 A1 2.09867 -0.00001 -0.00002 -0.00020 -0.00022 2.09846 A2 2.09186 0.00000 0.00003 -0.00001 0.00001 2.09188 A3 2.09264 0.00001 -0.00001 0.00022 0.00021 2.09285 A4 2.09795 -0.00001 0.00058 0.00049 0.00101 2.09896 A5 2.09070 0.00000 -0.00040 -0.00019 -0.00058 2.09012 A6 2.09448 0.00001 -0.00023 -0.00020 -0.00041 2.09406 A7 2.08371 0.00005 -0.00092 -0.00010 -0.00099 2.08272 A8 2.10514 0.00003 -0.00128 -0.00242 -0.00352 2.10162 A9 2.09406 -0.00009 0.00199 0.00258 0.00430 2.09836 A10 2.09518 0.00000 0.00014 -0.00019 -0.00002 2.09516 A11 2.07433 0.00005 0.00216 0.00187 0.00381 2.07814 A12 2.11289 -0.00005 -0.00218 -0.00173 -0.00372 2.10917 A13 2.09724 -0.00001 0.00043 0.00030 0.00068 2.09792 A14 2.09411 0.00001 -0.00028 -0.00008 -0.00033 2.09378 A15 2.09184 0.00000 -0.00015 -0.00023 -0.00035 2.09148 A16 2.09347 -0.00002 -0.00032 -0.00027 -0.00058 2.09289 A17 2.09504 0.00001 0.00019 0.00014 0.00032 2.09536 A18 2.09466 0.00001 0.00012 0.00014 0.00025 2.09491 A19 1.96768 -0.00001 0.00036 -0.00225 -0.00180 1.96588 A20 1.96356 0.00017 0.00570 0.00480 0.01011 1.97367 A21 1.92452 -0.00015 -0.00291 -0.00169 -0.00449 1.92003 A22 1.87682 -0.00004 0.00065 -0.00126 -0.00044 1.87638 A23 1.82585 0.00006 -0.00098 0.00078 -0.00024 1.82560 A24 1.89911 -0.00006 -0.00338 -0.00066 -0.00397 1.89514 A25 1.96467 -0.00004 -0.00036 0.00043 0.00005 1.96472 A26 1.90159 0.00008 0.00257 -0.00050 0.00186 1.90345 A27 1.97880 -0.00001 -0.00067 -0.00084 -0.00140 1.97740 A28 1.91389 0.00000 -0.00187 0.00208 0.00026 1.91416 A29 1.90230 0.00001 -0.00035 0.00002 -0.00035 1.90195 A30 1.79455 -0.00002 0.00072 -0.00121 -0.00041 1.79414 A31 1.77313 0.00003 0.00114 0.00114 0.00164 1.77478 A32 1.80438 -0.00007 -0.00246 0.00008 -0.00227 1.80211 A33 1.91344 0.00002 -0.00345 0.00002 -0.00331 1.91013 A34 2.09144 -0.00015 -0.00224 -0.00160 -0.00424 2.08719 D1 0.00471 -0.00001 0.00291 -0.00289 0.00003 0.00475 D2 3.13521 0.00005 -0.00490 0.00716 0.00226 3.13747 D3 -3.13526 -0.00002 0.00477 -0.00488 -0.00009 -3.13535 D4 -0.00476 0.00003 -0.00303 0.00517 0.00214 -0.00262 D5 0.00929 0.00001 0.00314 0.00069 0.00384 0.01314 D6 -3.13893 0.00002 0.00112 0.00189 0.00300 -3.13593 D7 -3.13392 0.00002 0.00127 0.00268 0.00397 -3.12995 D8 0.00104 0.00003 -0.00075 0.00388 0.00313 0.00417 D9 -0.01495 -0.00001 -0.00706 0.00130 -0.00579 -0.02074 D10 3.10118 -0.00002 -0.01810 0.00410 -0.01398 3.08721 D11 3.13777 -0.00007 0.00077 -0.00877 -0.00802 3.12974 D12 -0.02929 -0.00007 -0.01028 -0.00596 -0.01621 -0.04550 D13 0.01132 0.00003 0.00524 0.00246 0.00772 0.01904 D14 -3.08836 0.00002 0.00192 0.00404 0.00599 -3.08237 D15 -3.10497 0.00003 0.01625 -0.00025 0.01600 -3.08897 D16 0.07854 0.00002 0.01292 0.00133 0.01428 0.09281 D17 0.27576 0.00003 0.01654 0.01120 0.02780 0.30356 D18 2.40188 0.00011 0.02191 0.01146 0.03349 2.43537 D19 -1.75775 0.00005 0.01944 0.01272 0.03213 -1.72562 D20 -2.89145 0.00003 0.00539 0.01398 0.01946 -2.87198 D21 -0.76532 0.00011 0.01077 0.01424 0.02515 -0.74017 D22 1.35823 0.00005 0.00829 0.01550 0.02379 1.38202 D23 0.00256 -0.00003 0.00075 -0.00467 -0.00392 -0.00136 D24 -3.13763 0.00000 -0.00284 0.00115 -0.00168 -3.13931 D25 3.10129 -0.00001 0.00425 -0.00619 -0.00198 3.09932 D26 -0.03890 0.00001 0.00067 -0.00037 0.00026 -0.03864 D27 -1.26087 -0.00007 -0.01493 -0.00880 -0.02371 -1.28458 D28 0.86605 -0.00004 -0.01574 -0.00623 -0.02203 0.84402 D29 2.85276 -0.00003 -0.01363 -0.00851 -0.02217 2.83059 D30 1.92308 -0.00008 -0.01835 -0.00724 -0.02555 1.89753 D31 -2.23319 -0.00006 -0.01916 -0.00467 -0.02387 -2.25705 D32 -0.24648 -0.00005 -0.01705 -0.00695 -0.02400 -0.27048 D33 -0.01291 0.00001 -0.00496 0.00309 -0.00188 -0.01479 D34 3.13531 0.00000 -0.00293 0.00189 -0.00104 3.13427 D35 3.12729 -0.00002 -0.00137 -0.00272 -0.00412 3.12317 D36 -0.00768 -0.00002 0.00065 -0.00392 -0.00328 -0.01096 D37 0.50962 -0.00017 -0.02844 -0.02343 -0.05190 0.45773 D38 2.49342 -0.00016 -0.03258 -0.02299 -0.05564 2.43778 D39 2.68654 -0.00009 -0.02371 -0.02398 -0.04768 2.63886 D40 -1.61284 -0.00007 -0.02785 -0.02354 -0.05142 -1.66427 D41 -1.62832 -0.00006 -0.02616 -0.02403 -0.05010 -1.67842 D42 0.35548 -0.00004 -0.03030 -0.02358 -0.05385 0.30163 D43 -1.07025 -0.00002 -0.00975 -0.00866 -0.01825 -1.08850 D44 1.08717 -0.00002 -0.00972 -0.00710 -0.01678 1.07039 D45 3.10882 -0.00002 -0.01056 -0.00681 -0.01728 3.09154 D46 0.38084 0.00015 0.02774 0.02160 0.04928 0.43013 D47 -1.51997 0.00020 0.03114 0.02099 0.05220 -1.46776 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.158077 0.001800 NO RMS Displacement 0.026651 0.001200 NO Predicted change in Energy=-3.863182D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.000709 -1.053848 -0.151396 2 6 0 -1.709514 -1.555812 0.020607 3 6 0 -0.629776 -0.679336 0.218253 4 6 0 -0.859882 0.711091 0.215829 5 6 0 -2.157757 1.206586 0.040628 6 6 0 -3.228057 0.326676 -0.133845 7 1 0 0.834772 -2.272087 0.180372 8 1 0 -3.834062 -1.739770 -0.298367 9 1 0 -1.542105 -2.631112 0.009446 10 6 0 0.731937 -1.210331 0.469938 11 6 0 0.309253 1.644565 0.350686 12 1 0 -2.333860 2.281743 0.036842 13 1 0 -4.236769 0.714729 -0.262970 14 1 0 0.718165 1.667597 1.379208 15 16 0 2.048633 -0.266660 -0.407132 16 8 0 1.334311 1.245985 -0.566962 17 8 0 3.125748 -0.194917 0.582044 18 1 0 0.081951 2.681233 0.029818 19 1 0 0.951078 -1.194614 1.560404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395972 0.000000 3 C 2.428626 1.404673 0.000000 4 C 2.798750 2.428752 1.409341 0.000000 5 C 2.420125 2.798600 2.433717 1.400246 0.000000 6 C 1.399229 2.423549 2.808398 2.424521 1.396505 7 H 4.037956 2.648011 2.164068 3.431102 4.590852 8 H 1.089297 2.156222 3.414508 3.888041 3.406748 9 H 2.154334 1.088311 2.164573 3.417359 3.886892 10 C 3.787240 2.506380 1.483093 2.508052 3.791586 11 C 4.299927 3.798261 2.509947 1.502144 2.524698 12 H 3.406800 3.888046 3.421228 2.161387 1.089490 13 H 2.160592 3.409221 3.896843 3.410663 2.157866 14 H 4.855825 4.257909 2.944972 2.181419 3.205504 15 S 5.116729 3.996066 2.781237 3.131060 4.479359 16 O 4.924867 4.178537 2.860255 2.390262 3.544750 17 O 6.229700 5.054404 3.804072 4.103682 5.492974 18 H 4.846284 4.600216 3.440275 2.191600 2.681603 19 H 4.308909 3.095188 2.136815 2.952824 4.211928 6 7 8 9 10 6 C 0.000000 7 H 4.833102 0.000000 8 H 2.159747 4.723406 0.000000 9 H 3.407562 2.409908 2.478368 0.000000 10 C 4.290513 1.105327 4.660360 2.720651 0.000000 11 C 3.805807 3.955419 5.389068 4.671765 2.888480 12 H 2.156620 5.549612 4.305292 4.976321 4.667041 13 H 1.088466 5.902384 2.487567 4.304657 5.378759 14 H 4.433968 4.119698 5.928506 5.046184 3.018184 15 S 5.316972 2.416683 6.065310 4.319441 1.842133 16 O 4.674175 3.631098 5.974860 4.861881 2.733405 17 O 6.415247 3.118421 7.183359 5.296392 2.602684 18 H 4.065327 5.012463 5.915077 5.555087 3.969945 19 H 4.759199 1.754697 5.162344 3.268786 1.112378 11 12 13 14 15 11 C 0.000000 12 H 2.736885 0.000000 13 H 4.680543 2.483240 0.000000 14 H 1.107067 3.390278 5.306230 0.000000 15 S 2.693049 5.088980 6.363189 2.950001 0.000000 16 O 1.432371 3.859126 5.604602 2.084459 1.680445 17 O 3.371923 6.019834 7.466468 3.146566 1.464170 18 H 1.108739 2.448630 4.754388 1.803630 3.570552 19 H 3.152189 5.019673 5.821000 2.877383 2.436580 16 17 18 19 16 O 0.000000 17 O 2.570147 0.000000 18 H 1.996118 4.223966 0.000000 19 H 3.260226 2.585686 4.256791 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 -2.992968 -0.936451 -0.172282 2 6 0 -1.719056 -1.491985 -0.040876 3 6 0 -0.604521 -0.664334 0.173395 4 6 0 -0.782495 0.732619 0.228989 5 6 0 -2.063369 1.282066 0.094243 6 6 0 -3.168264 0.449721 -0.097163 7 1 0 0.798743 -2.307119 0.049707 8 1 0 -3.853451 -1.584896 -0.332459 9 1 0 -1.592147 -2.571427 -0.096725 10 6 0 0.739937 -1.254608 0.382140 11 6 0 0.422575 1.616384 0.381311 12 1 0 -2.199191 2.362277 0.135293 13 1 0 -4.163549 0.879422 -0.194737 14 1 0 0.847118 1.583587 1.403214 15 16 0 2.077974 -0.325989 -0.478545 16 8 0 1.418433 1.217049 -0.567627 17 8 0 3.171424 -0.333163 0.495164 18 1 0 0.229503 2.672611 0.104885 19 1 0 0.975497 -1.290184 1.468708 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255135 0.6888839 0.5675371 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0977546028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Final Files\DA_Exo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000464 0.000518 0.000742 Ang= 0.12 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) = -0.789508765301E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9977 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 0.000012855 -0.000057275 -0.000023283 2 6 -0.000087188 -0.000115655 0.000035190 3 6 -0.000028244 0.000447313 0.000294195 4 6 0.000139576 -0.000372364 -0.000139418 5 6 -0.000099247 0.000023461 -0.000148217 6 6 0.000033340 0.000050522 -0.000077766 7 1 0.000000405 -0.000041923 -0.000263756 8 1 0.000007933 0.000002151 0.000011900 9 1 -0.000016247 -0.000027148 0.000038938 10 6 0.000117970 0.000089146 -0.000287131 11 6 0.000091744 0.000206051 0.000319439 12 1 -0.000021656 -0.000003221 0.000042487 13 1 0.000004673 -0.000000090 0.000030229 14 1 -0.000041171 -0.000009752 0.000025446 15 16 -0.000374312 0.000104472 -0.000036055 16 8 -0.000130755 -0.000287802 -0.000330662 17 8 0.000402159 -0.000060899 0.000282649 18 1 0.000006907 0.000069529 -0.000020098 19 1 -0.000018741 -0.000016516 0.000245911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447313 RMS 0.000164558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000483818 RMS 0.000087294 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.58D-05 DEPred=-3.86D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 5.0454D-01 5.3248D-01 Trust test= 1.19D+00 RLast= 1.77D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00168 0.01365 0.01520 0.01666 0.02067 Eigenvalues --- 0.02100 0.02110 0.02114 0.02119 0.02129 Eigenvalues --- 0.02466 0.04140 0.06422 0.06693 0.07137 Eigenvalues --- 0.07730 0.10150 0.11173 0.11522 0.11866 Eigenvalues --- 0.14895 0.15999 0.16000 0.16001 0.16002 Eigenvalues --- 0.19475 0.22000 0.22281 0.22853 0.23116 Eigenvalues --- 0.23765 0.24752 0.31314 0.32578 0.32750 Eigenvalues --- 0.32955 0.33104 0.33556 0.34878 0.34892 Eigenvalues --- 0.34984 0.35011 0.36576 0.38992 0.40427 Eigenvalues --- 0.41664 0.44436 0.45407 0.45869 0.46143 Eigenvalues --- 0.90831 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.95148933D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35718 -0.58931 0.23213 Iteration 1 RMS(Cart)= 0.01025327 RMS(Int)= 0.00007476 Iteration 2 RMS(Cart)= 0.00008291 RMS(Int)= 0.00003278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63800 -0.00004 -0.00001 -0.00013 -0.00013 2.63787 R2 2.64416 0.00003 -0.00002 -0.00003 -0.00004 2.64412 R3 2.05847 -0.00001 0.00000 -0.00004 -0.00004 2.05843 R4 2.65445 0.00015 0.00002 0.00054 0.00056 2.65501 R5 2.05661 0.00002 0.00001 0.00007 0.00008 2.05669 R6 2.66327 -0.00024 -0.00005 -0.00032 -0.00038 2.66289 R7 2.80264 0.00000 -0.00003 0.00064 0.00060 2.80324 R8 2.64608 0.00012 0.00011 0.00025 0.00036 2.64644 R9 2.83864 0.00011 -0.00011 0.00026 0.00017 2.83881 R10 2.63901 -0.00002 0.00004 -0.00022 -0.00017 2.63884 R11 2.05884 0.00000 0.00003 -0.00003 0.00000 2.05884 R12 2.05690 -0.00001 -0.00001 -0.00005 -0.00006 2.05684 R13 2.08877 0.00011 -0.00010 0.00043 0.00033 2.08910 R14 3.48113 -0.00016 -0.00035 -0.00057 -0.00095 3.48018 R15 2.10209 0.00024 0.00035 0.00067 0.00102 2.10311 R16 2.09205 0.00001 0.00023 -0.00011 0.00012 2.09217 R17 2.70679 0.00016 -0.00007 0.00022 0.00017 2.70696 R18 2.09521 0.00007 0.00003 0.00026 0.00029 2.09550 R19 3.17558 -0.00005 -0.00050 -0.00042 -0.00092 3.17466 R20 2.76688 0.00048 0.00022 0.00055 0.00077 2.76765 A1 2.09846 -0.00003 -0.00007 -0.00011 -0.00018 2.09828 A2 2.09188 0.00001 0.00000 0.00004 0.00004 2.09192 A3 2.09285 0.00002 0.00007 0.00006 0.00013 2.09298 A4 2.09896 -0.00002 0.00028 0.00011 0.00037 2.09934 A5 2.09012 0.00000 -0.00015 -0.00020 -0.00035 2.08978 A6 2.09406 0.00002 -0.00011 0.00007 -0.00004 2.09403 A7 2.08272 0.00006 -0.00023 -0.00010 -0.00032 2.08240 A8 2.10162 -0.00014 -0.00108 -0.00120 -0.00222 2.09940 A9 2.09836 0.00008 0.00126 0.00136 0.00255 2.10091 A10 2.09516 -0.00003 -0.00003 -0.00009 -0.00011 2.09505 A11 2.07814 0.00003 0.00106 0.00055 0.00155 2.07969 A12 2.10917 0.00000 -0.00103 -0.00045 -0.00143 2.10774 A13 2.09792 0.00001 0.00018 0.00017 0.00034 2.09826 A14 2.09378 0.00001 -0.00008 0.00003 -0.00005 2.09373 A15 2.09148 -0.00002 -0.00011 -0.00018 -0.00028 2.09120 A16 2.09289 0.00001 -0.00016 0.00002 -0.00013 2.09276 A17 2.09536 0.00000 0.00009 0.00003 0.00012 2.09548 A18 2.09491 -0.00001 0.00007 -0.00005 0.00002 2.09493 A19 1.96588 -0.00003 -0.00069 -0.00104 -0.00169 1.96418 A20 1.97367 0.00001 0.00282 0.00144 0.00413 1.97780 A21 1.92003 -0.00003 -0.00120 -0.00020 -0.00137 1.91867 A22 1.87638 -0.00007 -0.00025 -0.00151 -0.00169 1.87469 A23 1.82560 0.00008 0.00005 0.00095 0.00098 1.82658 A24 1.89514 0.00006 -0.00095 0.00033 -0.00059 1.89455 A25 1.96472 0.00003 0.00007 0.00011 0.00018 1.96490 A26 1.90345 -0.00019 0.00031 -0.00120 -0.00093 1.90251 A27 1.97740 0.00004 -0.00041 0.00030 -0.00009 1.97731 A28 1.91416 0.00010 0.00035 0.00037 0.00074 1.91489 A29 1.90195 -0.00001 -0.00008 0.00018 0.00010 1.90205 A30 1.79414 0.00004 -0.00025 0.00025 0.00002 1.79416 A31 1.77478 -0.00003 0.00043 0.00046 0.00069 1.77547 A32 1.80211 0.00007 -0.00047 0.00046 0.00002 1.80214 A33 1.91013 0.00013 -0.00070 0.00117 0.00051 1.91064 A34 2.08719 0.00007 -0.00120 -0.00038 -0.00170 2.08550 D1 0.00475 0.00000 -0.00039 0.00134 0.00095 0.00570 D2 3.13747 0.00002 0.00149 -0.00181 -0.00032 3.13716 D3 -3.13535 0.00000 -0.00070 0.00219 0.00150 -3.13385 D4 -0.00262 0.00001 0.00118 -0.00096 0.00022 -0.00240 D5 0.01314 -0.00002 0.00094 -0.00062 0.00031 0.01345 D6 -3.13593 0.00001 0.00092 0.00084 0.00176 -3.13417 D7 -3.12995 -0.00002 0.00124 -0.00147 -0.00023 -3.13018 D8 0.00417 0.00002 0.00122 -0.00001 0.00121 0.00538 D9 -0.02074 0.00003 -0.00109 -0.00038 -0.00147 -0.02220 D10 3.08721 0.00010 -0.00248 0.00143 -0.00104 3.08616 D11 3.12974 0.00001 -0.00297 0.00279 -0.00019 3.12955 D12 -0.04550 0.00009 -0.00436 0.00459 0.00023 -0.04527 D13 0.01904 -0.00004 0.00203 -0.00131 0.00072 0.01976 D14 -3.08237 -0.00003 0.00187 -0.00138 0.00051 -3.08186 D15 -3.08897 -0.00011 0.00346 -0.00306 0.00039 -3.08857 D16 0.09281 -0.00010 0.00330 -0.00313 0.00017 0.09299 D17 0.30356 0.00008 0.00763 0.00726 0.01491 0.31847 D18 2.43537 -0.00004 0.00892 0.00556 0.01451 2.44988 D19 -1.72562 0.00002 0.00878 0.00684 0.01560 -1.71001 D20 -2.87198 0.00016 0.00620 0.00905 0.01528 -2.85670 D21 -0.74017 0.00004 0.00749 0.00735 0.01488 -0.72529 D22 1.38202 0.00009 0.00735 0.00863 0.01598 1.39800 D23 -0.00136 0.00002 -0.00150 0.00203 0.00053 -0.00084 D24 -3.13931 -0.00001 -0.00021 -0.00163 -0.00184 -3.14116 D25 3.09932 0.00001 -0.00130 0.00213 0.00082 3.10013 D26 -0.03864 -0.00002 0.00000 -0.00154 -0.00155 -0.04018 D27 -1.28458 0.00000 -0.00639 0.00057 -0.00582 -1.29041 D28 0.84402 0.00001 -0.00568 0.00027 -0.00543 0.83859 D29 2.83059 -0.00004 -0.00602 0.00000 -0.00603 2.82456 D30 1.89753 0.00001 -0.00657 0.00049 -0.00607 1.89146 D31 -2.25705 0.00002 -0.00586 0.00020 -0.00568 -2.26273 D32 -0.27048 -0.00003 -0.00620 -0.00008 -0.00628 -0.27676 D33 -0.01479 0.00001 0.00002 -0.00107 -0.00106 -0.01585 D34 3.13427 -0.00003 0.00004 -0.00254 -0.00250 3.13177 D35 3.12317 0.00004 -0.00128 0.00260 0.00131 3.12447 D36 -0.01096 0.00001 -0.00126 0.00113 -0.00013 -0.01109 D37 0.45773 -0.00007 -0.01458 -0.00863 -0.02322 0.43451 D38 2.43778 0.00008 -0.01535 -0.00706 -0.02242 2.41536 D39 2.63886 -0.00016 -0.01374 -0.01010 -0.02383 2.61504 D40 -1.66427 0.00000 -0.01450 -0.00852 -0.02303 -1.68730 D41 -1.67842 -0.00007 -0.01426 -0.00958 -0.02381 -1.70223 D42 0.30163 0.00008 -0.01502 -0.00800 -0.02302 0.27861 D43 -1.08850 -0.00005 -0.00516 -0.00355 -0.00867 -1.09716 D44 1.07039 -0.00007 -0.00464 -0.00395 -0.00858 1.06181 D45 3.09154 -0.00002 -0.00471 -0.00346 -0.00814 3.08340 D46 0.43013 0.00011 0.01375 0.00738 0.02111 0.45124 D47 -1.46776 0.00000 0.01432 0.00626 0.02061 -1.44716 Item Value Threshold Converged? Maximum Force 0.000484 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.058643 0.001800 NO RMS Displacement 0.010249 0.001200 NO Predicted change in Energy=-6.995733D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001173 -1.053399 -0.147363 2 6 0 -1.709526 -1.555478 0.020279 3 6 0 -0.628599 -0.679380 0.215183 4 6 0 -0.858278 0.710915 0.212590 5 6 0 -2.156747 1.206600 0.040856 6 6 0 -3.228020 0.327180 -0.129329 7 1 0 0.834263 -2.272082 0.158705 8 1 0 -3.835212 -1.739207 -0.290769 9 1 0 -1.542712 -2.630915 0.009045 10 6 0 0.732573 -1.214270 0.463386 11 6 0 0.310116 1.646007 0.343632 12 1 0 -2.332861 2.281762 0.038645 13 1 0 -4.237200 0.715574 -0.253383 14 1 0 0.718210 1.674880 1.372398 15 16 0 2.056805 -0.264083 -0.394030 16 8 0 1.335406 1.242649 -0.571810 17 8 0 3.116984 -0.181983 0.613076 18 1 0 0.082293 2.680875 0.016845 19 1 0 0.947035 -1.213929 1.555445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395901 0.000000 3 C 2.429082 1.404969 0.000000 4 C 2.798995 2.428610 1.409142 0.000000 5 C 2.419933 2.798125 2.433629 1.400436 0.000000 6 C 1.399208 2.423346 2.808708 2.424839 1.396412 7 H 4.036017 2.646422 2.163297 3.430141 4.589255 8 H 1.089274 2.156165 3.414907 3.888265 3.406611 9 H 2.154095 1.088355 2.164851 3.417266 3.886459 10 C 3.786787 2.505317 1.483409 2.509989 3.793061 11 C 4.300292 3.799081 2.510998 1.502236 2.523919 12 H 3.406544 3.887581 3.421116 2.161530 1.089493 13 H 2.160618 3.409062 3.897109 3.410905 2.157769 14 H 4.856644 4.261142 2.948827 2.181672 3.202759 15 S 5.125135 4.003074 2.784781 3.133100 4.483977 16 O 4.925232 4.177523 2.858474 2.389618 3.545673 17 O 6.226515 5.053029 3.799357 4.093942 5.483415 18 H 4.845568 4.599708 3.440352 2.191741 2.680926 19 H 4.302752 3.087184 2.136508 2.960986 4.217393 6 7 8 9 10 6 C 0.000000 7 H 4.831281 0.000000 8 H 2.159792 4.721227 0.000000 9 H 3.407306 2.408562 2.478020 0.000000 10 C 4.291116 1.105503 4.659289 2.718498 0.000000 11 C 3.805445 3.957316 5.389424 4.673006 2.893786 12 H 2.156366 5.548205 4.305086 4.975902 4.668996 13 H 1.088432 5.900478 2.487759 4.304430 5.379285 14 H 4.432179 4.130983 5.929229 5.050778 3.028810 15 S 5.324381 2.414991 6.074744 4.326764 1.841631 16 O 4.675333 3.624656 5.975428 4.860602 2.733402 17 O 6.408548 3.128224 7.181568 5.298575 2.602583 18 H 4.064409 5.011723 5.914271 5.554801 3.974219 19 H 4.758631 1.755929 5.153087 3.255463 1.112918 11 12 13 14 15 11 C 0.000000 12 H 2.735421 0.000000 13 H 4.679767 2.482888 0.000000 14 H 1.107128 3.384706 5.302784 0.000000 15 S 2.691376 5.092906 6.371342 2.944771 0.000000 16 O 1.432463 3.861165 5.606527 2.085113 1.679959 17 O 3.360455 6.008396 7.459248 3.127079 1.464576 18 H 1.108893 2.448006 4.753257 1.803868 3.569354 19 H 3.170708 5.027748 5.819891 2.903633 2.436031 16 17 18 19 16 O 0.000000 17 O 2.570515 0.000000 18 H 1.996322 4.214356 0.000000 19 H 3.272739 2.581018 4.276046 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 -2.995937 -0.933374 -0.167154 2 6 0 -1.721990 -1.490549 -0.044052 3 6 0 -0.604924 -0.664890 0.166627 4 6 0 -0.780781 0.732007 0.225227 5 6 0 -2.061860 1.283228 0.097901 6 6 0 -3.168992 0.452856 -0.088399 7 1 0 0.794215 -2.308110 0.018000 8 1 0 -3.858122 -1.580539 -0.323142 9 1 0 -1.597023 -2.570130 -0.102407 10 6 0 0.738577 -1.260812 0.367584 11 6 0 0.424876 1.615915 0.372914 12 1 0 -2.196356 2.363447 0.142984 13 1 0 -4.164376 0.884017 -0.177820 14 1 0 0.851054 1.586448 1.394304 15 16 0 2.083863 -0.326573 -0.474442 16 8 0 1.418266 1.212492 -0.577022 17 8 0 3.163238 -0.326688 0.515474 18 1 0 0.231693 2.671378 0.093051 19 1 0 0.971260 -1.314069 1.454602 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4259752 0.6886177 0.5673987 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0993427323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Final Files\DA_Exo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 0.000170 0.000285 Ang= -0.04 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) = -0.789613715879E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9977 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 0.000069627 -0.000106765 -0.000024482 2 6 -0.000078419 -0.000069871 0.000141004 3 6 0.000038551 0.000330315 0.000113357 4 6 0.000106371 -0.000269616 -0.000123304 5 6 -0.000119412 0.000002046 0.000023504 6 6 0.000032721 0.000100495 -0.000018573 7 1 -0.000000267 -0.000035737 -0.000182390 8 1 0.000003166 0.000003084 -0.000012968 9 1 0.000003723 -0.000001454 0.000018671 10 6 0.000040448 0.000077082 -0.000025533 11 6 0.000004482 0.000154375 0.000226474 12 1 0.000008193 0.000003299 -0.000028915 13 1 -0.000002814 0.000001192 -0.000039806 14 1 -0.000029263 -0.000020466 -0.000025836 15 16 -0.000226734 0.000126512 -0.000086185 16 8 -0.000016894 -0.000218799 -0.000179488 17 8 0.000211190 -0.000051028 0.000158221 18 1 0.000008546 -0.000006891 0.000019729 19 1 -0.000053215 -0.000017776 0.000046519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330315 RMS 0.000107028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000258815 RMS 0.000058023 Search for a local minimum. Step number 4 out of a maximum of 111 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= -1.05D-05 DEPred=-7.00D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 7.74D-02 DXNew= 8.4853D-01 2.3233D-01 Trust test= 1.50D+00 RLast= 7.74D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00122 0.01326 0.01439 0.01678 0.02050 Eigenvalues --- 0.02099 0.02111 0.02115 0.02119 0.02201 Eigenvalues --- 0.02601 0.04142 0.06428 0.06595 0.06998 Eigenvalues --- 0.07506 0.10179 0.11190 0.11510 0.11837 Eigenvalues --- 0.14836 0.16000 0.16000 0.16001 0.16012 Eigenvalues --- 0.19261 0.21999 0.22251 0.22803 0.23074 Eigenvalues --- 0.23846 0.24687 0.31296 0.32563 0.32768 Eigenvalues --- 0.33026 0.33095 0.33464 0.34878 0.34892 Eigenvalues --- 0.34986 0.35011 0.36575 0.38762 0.40388 Eigenvalues --- 0.41697 0.44166 0.45325 0.45857 0.46186 Eigenvalues --- 0.89767 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.03694613D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77489 -0.66410 -0.57910 0.46830 Iteration 1 RMS(Cart)= 0.00771640 RMS(Int)= 0.00004029 Iteration 2 RMS(Cart)= 0.00004941 RMS(Int)= 0.00000735 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63787 -0.00007 -0.00010 -0.00020 -0.00030 2.63757 R2 2.64412 0.00008 0.00003 0.00021 0.00023 2.64435 R3 2.05843 0.00000 -0.00003 -0.00001 -0.00004 2.05839 R4 2.65501 0.00005 0.00037 0.00011 0.00048 2.65549 R5 2.05669 0.00000 0.00008 -0.00004 0.00003 2.05673 R6 2.66289 -0.00021 -0.00042 -0.00036 -0.00078 2.66211 R7 2.80324 -0.00007 0.00026 0.00004 0.00028 2.80352 R8 2.64644 0.00009 0.00035 0.00007 0.00042 2.64686 R9 2.83881 0.00003 0.00018 -0.00011 0.00008 2.83889 R10 2.63884 -0.00003 -0.00005 -0.00023 -0.00028 2.63856 R11 2.05884 0.00000 0.00002 -0.00002 0.00000 2.05884 R12 2.05684 0.00001 -0.00003 0.00002 -0.00001 2.05683 R13 2.08910 0.00008 0.00027 0.00028 0.00055 2.08964 R14 3.48018 -0.00007 -0.00081 0.00005 -0.00076 3.47942 R15 2.10311 0.00004 0.00097 -0.00047 0.00050 2.10361 R16 2.09217 -0.00004 0.00017 -0.00035 -0.00018 2.09199 R17 2.70696 0.00012 0.00020 0.00017 0.00037 2.70733 R18 2.09550 -0.00001 0.00024 -0.00019 0.00004 2.09555 R19 3.17466 -0.00009 -0.00068 -0.00039 -0.00106 3.17360 R20 2.76765 0.00026 0.00069 0.00007 0.00076 2.76841 A1 2.09828 -0.00002 -0.00015 0.00000 -0.00015 2.09813 A2 2.09192 0.00001 0.00003 0.00005 0.00008 2.09200 A3 2.09298 0.00001 0.00013 -0.00006 0.00007 2.09306 A4 2.09934 -0.00001 0.00024 0.00002 0.00026 2.09960 A5 2.08978 0.00001 -0.00022 0.00008 -0.00013 2.08964 A6 2.09403 0.00000 -0.00001 -0.00010 -0.00011 2.09391 A7 2.08240 0.00005 -0.00010 -0.00002 -0.00011 2.08229 A8 2.09940 -0.00014 -0.00175 -0.00058 -0.00232 2.09707 A9 2.10091 0.00009 0.00189 0.00057 0.00247 2.10338 A10 2.09505 -0.00001 -0.00013 0.00012 -0.00002 2.09503 A11 2.07969 -0.00001 0.00102 -0.00008 0.00096 2.08065 A12 2.10774 0.00001 -0.00091 -0.00001 -0.00093 2.10681 A13 2.09826 -0.00001 0.00021 -0.00002 0.00020 2.09846 A14 2.09373 0.00000 0.00000 -0.00012 -0.00012 2.09361 A15 2.09120 0.00001 -0.00022 0.00014 -0.00008 2.09112 A16 2.09276 -0.00001 -0.00008 -0.00004 -0.00011 2.09264 A17 2.09548 0.00000 0.00008 -0.00002 0.00005 2.09553 A18 2.09493 0.00001 0.00001 0.00005 0.00006 2.09500 A19 1.96418 -0.00003 -0.00161 -0.00035 -0.00195 1.96223 A20 1.97780 -0.00001 0.00273 0.00050 0.00322 1.98102 A21 1.91867 -0.00002 -0.00074 -0.00021 -0.00096 1.91771 A22 1.87469 -0.00005 -0.00154 -0.00059 -0.00213 1.87256 A23 1.82658 0.00005 0.00101 0.00037 0.00137 1.82796 A24 1.89455 0.00006 0.00005 0.00030 0.00035 1.89490 A25 1.96490 0.00001 0.00024 -0.00018 0.00006 1.96496 A26 1.90251 -0.00011 -0.00124 -0.00014 -0.00135 1.90117 A27 1.97731 0.00002 -0.00003 0.00025 0.00021 1.97752 A28 1.91489 0.00006 0.00112 -0.00053 0.00058 1.91548 A29 1.90205 -0.00001 0.00014 0.00006 0.00020 1.90225 A30 1.79416 0.00002 -0.00023 0.00058 0.00034 1.79449 A31 1.77547 -0.00004 0.00040 0.00012 0.00053 1.77600 A32 1.80214 0.00001 0.00046 -0.00057 -0.00011 1.80202 A33 1.91064 0.00009 0.00099 0.00006 0.00105 1.91169 A34 2.08550 0.00005 -0.00116 -0.00023 -0.00136 2.08414 D1 0.00570 -0.00003 -0.00007 -0.00111 -0.00118 0.00452 D2 3.13716 0.00002 0.00138 -0.00096 0.00041 3.13756 D3 -3.13385 -0.00005 -0.00019 -0.00158 -0.00177 -3.13563 D4 -0.00240 0.00001 0.00126 -0.00144 -0.00018 -0.00258 D5 0.01345 -0.00002 -0.00021 -0.00094 -0.00115 0.01230 D6 -3.13417 -0.00002 0.00138 -0.00231 -0.00093 -3.13510 D7 -3.13018 -0.00001 -0.00010 -0.00046 -0.00056 -3.13074 D8 0.00538 -0.00001 0.00150 -0.00184 -0.00034 0.00504 D9 -0.02220 0.00006 0.00020 0.00271 0.00292 -0.01929 D10 3.08616 0.00011 0.00272 0.00152 0.00423 3.09039 D11 3.12955 0.00001 -0.00125 0.00257 0.00133 3.13088 D12 -0.04527 0.00005 0.00127 0.00138 0.00264 -0.04263 D13 0.01976 -0.00005 -0.00005 -0.00230 -0.00236 0.01741 D14 -3.08186 -0.00004 0.00052 -0.00310 -0.00258 -3.08444 D15 -3.08857 -0.00008 -0.00248 -0.00109 -0.00358 -3.09215 D16 0.09299 -0.00008 -0.00191 -0.00188 -0.00380 0.08919 D17 0.31847 0.00006 0.01000 0.00466 0.01466 0.33313 D18 2.44988 -0.00003 0.00881 0.00398 0.01277 2.46265 D19 -1.71001 0.00002 0.01020 0.00455 0.01475 -1.69526 D20 -2.85670 0.00010 0.01249 0.00344 0.01593 -2.84077 D21 -0.72529 0.00001 0.01130 0.00276 0.01405 -0.71124 D22 1.39800 0.00007 0.01269 0.00334 0.01603 1.41403 D23 -0.00084 -0.00001 -0.00023 0.00029 0.00005 -0.00078 D24 -3.14116 0.00003 -0.00082 0.00204 0.00122 -3.13993 D25 3.10013 -0.00001 -0.00078 0.00109 0.00032 3.10046 D26 -0.04018 0.00003 -0.00136 0.00285 0.00149 -0.03869 D27 -1.29041 0.00002 -0.00295 0.00171 -0.00125 -1.29166 D28 0.83859 0.00002 -0.00223 0.00081 -0.00142 0.83717 D29 2.82456 0.00000 -0.00331 0.00158 -0.00173 2.82284 D30 1.89146 0.00002 -0.00239 0.00090 -0.00150 1.88996 D31 -2.26273 0.00003 -0.00167 0.00001 -0.00167 -2.26440 D32 -0.27676 0.00000 -0.00275 0.00077 -0.00197 -0.27873 D33 -0.01585 0.00004 0.00036 0.00134 0.00171 -0.01414 D34 3.13177 0.00004 -0.00123 0.00272 0.00149 3.13326 D35 3.12447 0.00000 0.00094 -0.00041 0.00054 3.12501 D36 -0.01109 0.00000 -0.00065 0.00097 0.00032 -0.01077 D37 0.43451 -0.00002 -0.01577 -0.00250 -0.01827 0.41624 D38 2.41536 0.00006 -0.01441 -0.00258 -0.01699 2.39837 D39 2.61504 -0.00010 -0.01710 -0.00306 -0.02017 2.59487 D40 -1.68730 -0.00001 -0.01574 -0.00314 -0.01888 -1.70618 D41 -1.70223 -0.00003 -0.01667 -0.00278 -0.01946 -1.72170 D42 0.27861 0.00006 -0.01531 -0.00286 -0.01818 0.26044 D43 -1.09716 -0.00002 -0.00600 -0.00099 -0.00701 -1.10417 D44 1.06181 -0.00004 -0.00578 -0.00166 -0.00744 1.05436 D45 3.08340 -0.00001 -0.00527 -0.00152 -0.00680 3.07660 D46 0.45124 0.00003 0.01404 0.00169 0.01574 0.46698 D47 -1.44716 0.00000 0.01302 0.00225 0.01527 -1.43188 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.039830 0.001800 NO RMS Displacement 0.007713 0.001200 NO Predicted change in Energy=-4.029006D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001356 -1.053205 -0.142949 2 6 0 -1.709798 -1.555126 0.024523 3 6 0 -0.627829 -0.678885 0.214794 4 6 0 -0.857278 0.711028 0.211222 5 6 0 -2.156074 1.206773 0.040310 6 6 0 -3.227673 0.327622 -0.127993 7 1 0 0.833343 -2.270896 0.137628 8 1 0 -3.835668 -1.739063 -0.284364 9 1 0 -1.543336 -2.630654 0.015317 10 6 0 0.733237 -1.217064 0.457304 11 6 0 0.310462 1.647244 0.340518 12 1 0 -2.331795 2.281994 0.036210 13 1 0 -4.236692 0.716188 -0.252770 14 1 0 0.718521 1.678411 1.369131 15 16 0 2.061894 -0.260935 -0.385674 16 8 0 1.335187 1.241243 -0.574693 17 8 0 3.110506 -0.172969 0.633561 18 1 0 0.082242 2.681295 0.011352 19 1 0 0.945464 -1.231283 1.549976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395741 0.000000 3 C 2.429346 1.405225 0.000000 4 C 2.799111 2.428394 1.408729 0.000000 5 C 2.419831 2.797766 2.433451 1.400659 0.000000 6 C 1.399330 2.423209 2.808869 2.425044 1.396265 7 H 4.033163 2.644368 2.162285 3.428627 4.586967 8 H 1.089255 2.156054 3.415167 3.888362 3.406523 9 H 2.153884 1.088373 2.165028 3.417001 3.886119 10 C 3.786071 2.503997 1.483559 2.511539 3.794336 11 C 4.300500 3.799536 2.511389 1.502276 2.523478 12 H 3.406458 3.887223 3.420847 2.161658 1.089493 13 H 2.160756 3.408952 3.897273 3.411123 2.157670 14 H 4.856500 4.261509 2.949915 2.181679 3.201797 15 S 5.130605 4.008597 2.787446 3.134097 4.486300 16 O 4.925088 4.177399 2.857204 2.388659 3.545182 17 O 6.223555 5.051397 3.795586 4.086946 5.476541 18 H 4.845500 4.599873 3.440407 2.191939 2.680506 19 H 4.298267 3.079334 2.136142 2.968958 4.224067 6 7 8 9 10 6 C 0.000000 7 H 4.828529 0.000000 8 H 2.159930 4.718112 0.000000 9 H 3.407187 2.406863 2.477808 0.000000 10 C 4.291553 1.105792 4.658052 2.715948 0.000000 11 C 3.805168 3.958080 5.389615 4.673622 2.897695 12 H 2.156184 5.545917 4.305032 4.975562 4.670669 13 H 1.088427 5.897486 2.487986 4.304346 5.379764 14 H 4.431529 4.138456 5.929065 5.051421 3.035692 15 S 5.328444 2.413116 6.080820 4.332903 1.841229 16 O 4.674819 3.618614 5.975304 4.860617 2.733246 17 O 6.403364 3.135718 7.179455 5.299122 2.602424 18 H 4.063831 5.010419 5.914138 5.555117 3.977420 19 H 4.760340 1.757298 5.146054 3.241534 1.113182 11 12 13 14 15 11 C 0.000000 12 H 2.734416 0.000000 13 H 4.679259 2.482718 0.000000 14 H 1.107035 3.383107 5.301940 0.000000 15 S 2.689985 5.094014 6.375314 2.940248 0.000000 16 O 1.432658 3.860456 5.605814 2.085628 1.679396 17 O 3.352506 6.000193 7.453691 3.112920 1.464980 18 H 1.108916 2.446964 4.752325 1.803937 3.568385 19 H 3.186209 5.037363 5.822137 2.924129 2.436130 16 17 18 19 16 O 0.000000 17 O 2.571310 0.000000 18 H 1.996765 4.207654 0.000000 19 H 3.283212 2.578226 4.291943 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 -2.997753 -0.931244 -0.163199 2 6 0 -1.724254 -1.489679 -0.043020 3 6 0 -0.605164 -0.665161 0.163048 4 6 0 -0.779426 0.731441 0.223490 5 6 0 -2.060464 1.284141 0.099754 6 6 0 -3.168911 0.455359 -0.084699 7 1 0 0.790186 -2.307762 -0.011137 8 1 0 -3.860998 -1.577432 -0.317235 9 1 0 -1.600702 -2.569432 -0.101527 10 6 0 0.737705 -1.265753 0.355250 11 6 0 0.426621 1.615161 0.369513 12 1 0 -2.193521 2.364525 0.145142 13 1 0 -4.163853 0.887819 -0.172688 14 1 0 0.854202 1.585685 1.390215 15 16 0 2.087653 -0.326078 -0.472261 16 8 0 1.417681 1.209949 -0.582387 17 8 0 3.157259 -0.323280 0.528790 18 1 0 0.233584 2.670628 0.089477 19 1 0 0.969007 -1.335732 1.441886 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4257666 0.6885828 0.5673915 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1081877404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Final Files\DA_Exo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000232 0.000106 0.000218 Ang= -0.04 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) = -0.789668808110E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9977 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 0.000059969 -0.000076820 -0.000011686 2 6 -0.000098462 -0.000044009 -0.000001398 3 6 0.000050277 0.000111966 0.000030388 4 6 0.000022162 -0.000049375 -0.000026080 5 6 -0.000094739 -0.000008561 -0.000046040 6 6 0.000024398 0.000081259 0.000030250 7 1 0.000009753 -0.000017701 -0.000044066 8 1 -0.000011164 0.000008247 0.000009741 9 1 0.000005760 0.000003556 0.000034912 10 6 0.000009244 -0.000023465 0.000118044 11 6 -0.000046328 0.000066486 0.000046320 12 1 0.000014280 0.000005712 0.000003989 13 1 -0.000005995 -0.000009099 -0.000027892 14 1 0.000004579 -0.000009245 -0.000005056 15 16 -0.000016356 0.000093791 -0.000024077 16 8 0.000073261 -0.000061093 -0.000030522 17 8 0.000002158 -0.000014084 -0.000007188 18 1 0.000016225 -0.000046078 0.000029781 19 1 -0.000019022 -0.000011485 -0.000079418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118044 RMS 0.000045618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081435 RMS 0.000022719 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.51D-06 DEPred=-4.03D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 6.47D-02 DXNew= 8.4853D-01 1.9400D-01 Trust test= 1.37D+00 RLast= 6.47D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00127 0.01018 0.01396 0.01662 0.02004 Eigenvalues --- 0.02104 0.02111 0.02116 0.02120 0.02211 Eigenvalues --- 0.02514 0.04110 0.06426 0.06494 0.06907 Eigenvalues --- 0.07424 0.10206 0.11210 0.11494 0.11811 Eigenvalues --- 0.14788 0.16000 0.16001 0.16002 0.16030 Eigenvalues --- 0.19197 0.21999 0.22215 0.22742 0.23126 Eigenvalues --- 0.23785 0.24541 0.31279 0.32626 0.32897 Eigenvalues --- 0.32981 0.33110 0.33570 0.34878 0.34893 Eigenvalues --- 0.34986 0.35013 0.36619 0.38415 0.40339 Eigenvalues --- 0.41689 0.43962 0.45299 0.45833 0.46167 Eigenvalues --- 0.89673 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.79577874D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52460 -0.66905 -0.03282 0.39593 -0.21866 Iteration 1 RMS(Cart)= 0.00228800 RMS(Int)= 0.00001535 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00001523 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63757 -0.00004 -0.00013 -0.00004 -0.00018 2.63739 R2 2.64435 0.00006 0.00012 0.00010 0.00022 2.64457 R3 2.05839 0.00000 -0.00001 0.00002 0.00000 2.05840 R4 2.65549 0.00007 0.00018 0.00013 0.00031 2.65580 R5 2.05673 0.00000 0.00000 -0.00001 -0.00001 2.05672 R6 2.66211 -0.00003 -0.00030 0.00009 -0.00021 2.66190 R7 2.80352 0.00002 0.00013 0.00004 0.00017 2.80370 R8 2.64686 0.00006 0.00011 0.00014 0.00024 2.64711 R9 2.83889 0.00002 0.00005 0.00004 0.00008 2.83897 R10 2.63856 -0.00003 -0.00016 0.00001 -0.00016 2.63840 R11 2.05884 0.00000 -0.00002 0.00003 0.00001 2.05885 R12 2.05683 0.00001 0.00001 0.00002 0.00002 2.05685 R13 2.08964 0.00003 0.00028 -0.00004 0.00023 2.08988 R14 3.47942 0.00003 -0.00010 0.00032 0.00024 3.47965 R15 2.10361 -0.00008 -0.00008 -0.00027 -0.00035 2.10326 R16 2.09199 0.00000 -0.00023 0.00016 -0.00007 2.09192 R17 2.70733 0.00006 0.00018 0.00005 0.00022 2.70755 R18 2.09555 -0.00006 -0.00003 -0.00022 -0.00025 2.09530 R19 3.17360 -0.00006 -0.00023 -0.00014 -0.00037 3.17323 R20 2.76841 0.00000 0.00017 -0.00009 0.00008 2.76850 A1 2.09813 0.00000 -0.00002 0.00003 0.00001 2.09814 A2 2.09200 0.00001 0.00004 0.00009 0.00013 2.09212 A3 2.09306 -0.00001 -0.00002 -0.00012 -0.00013 2.09292 A4 2.09960 0.00000 -0.00002 0.00002 0.00001 2.09960 A5 2.08964 0.00001 0.00003 0.00008 0.00011 2.08975 A6 2.09391 -0.00001 -0.00001 -0.00010 -0.00011 2.09380 A7 2.08229 0.00000 0.00004 -0.00005 -0.00001 2.08227 A8 2.09707 -0.00003 -0.00044 -0.00002 -0.00049 2.09659 A9 2.10338 0.00003 0.00043 0.00007 0.00053 2.10390 A10 2.09503 0.00000 0.00003 0.00002 0.00004 2.09507 A11 2.08065 -0.00002 -0.00011 -0.00001 -0.00010 2.08055 A12 2.10681 0.00002 0.00009 0.00000 0.00007 2.10688 A13 2.09846 -0.00001 -0.00001 -0.00001 -0.00002 2.09844 A14 2.09361 -0.00001 -0.00003 -0.00011 -0.00015 2.09346 A15 2.09112 0.00002 0.00004 0.00013 0.00016 2.09128 A16 2.09264 0.00000 0.00002 0.00000 0.00002 2.09266 A17 2.09553 -0.00002 -0.00002 -0.00011 -0.00013 2.09540 A18 2.09500 0.00001 0.00000 0.00011 0.00012 2.09511 A19 1.96223 0.00000 -0.00041 0.00001 -0.00043 1.96180 A20 1.98102 -0.00002 0.00005 0.00014 0.00025 1.98127 A21 1.91771 0.00001 0.00011 0.00009 0.00018 1.91789 A22 1.87256 0.00000 -0.00071 0.00006 -0.00068 1.87188 A23 1.82796 0.00001 0.00049 -0.00012 0.00038 1.82833 A24 1.89490 0.00001 0.00053 -0.00020 0.00032 1.89521 A25 1.96496 0.00000 -0.00005 -0.00002 -0.00007 1.96489 A26 1.90117 0.00000 -0.00057 0.00025 -0.00031 1.90086 A27 1.97752 0.00001 0.00028 -0.00001 0.00026 1.97778 A28 1.91548 0.00001 -0.00009 0.00008 -0.00002 1.91546 A29 1.90225 0.00000 0.00010 -0.00008 0.00002 1.90227 A30 1.79449 -0.00001 0.00034 -0.00021 0.00012 1.79462 A31 1.77600 0.00001 0.00004 0.00022 0.00035 1.77635 A32 1.80202 -0.00001 0.00002 -0.00006 -0.00006 1.80197 A33 1.91169 0.00001 0.00061 -0.00019 0.00041 1.91210 A34 2.08414 0.00001 -0.00001 -0.00015 -0.00010 2.08404 D1 0.00452 0.00000 -0.00038 0.00007 -0.00032 0.00420 D2 3.13756 -0.00001 -0.00078 0.00033 -0.00045 3.13712 D3 -3.13563 0.00000 -0.00050 0.00020 -0.00031 -3.13594 D4 -0.00258 0.00000 -0.00090 0.00046 -0.00044 -0.00302 D5 0.01230 -0.00001 -0.00092 -0.00021 -0.00113 0.01117 D6 -3.13510 -0.00001 -0.00113 -0.00001 -0.00114 -3.13624 D7 -3.13074 -0.00001 -0.00080 -0.00034 -0.00113 -3.13188 D8 0.00504 -0.00001 -0.00101 -0.00014 -0.00114 0.00390 D9 -0.01929 0.00002 0.00185 0.00023 0.00208 -0.01721 D10 3.09039 0.00003 0.00248 0.00049 0.00297 3.09336 D11 3.13088 0.00002 0.00225 -0.00004 0.00221 3.13309 D12 -0.04263 0.00003 0.00288 0.00022 0.00310 -0.03953 D13 0.01741 -0.00002 -0.00202 -0.00039 -0.00242 0.01499 D14 -3.08444 -0.00003 -0.00224 -0.00074 -0.00298 -3.08742 D15 -3.09215 -0.00003 -0.00265 -0.00065 -0.00329 -3.09545 D16 0.08919 -0.00003 -0.00286 -0.00100 -0.00386 0.08533 D17 0.33313 0.00003 0.00277 0.00059 0.00335 0.33648 D18 2.46265 0.00001 0.00154 0.00079 0.00231 2.46496 D19 -1.69526 0.00001 0.00233 0.00069 0.00303 -1.69224 D20 -2.84077 0.00003 0.00341 0.00086 0.00425 -2.83652 D21 -0.71124 0.00001 0.00217 0.00105 0.00320 -0.70804 D22 1.41403 0.00002 0.00297 0.00095 0.00392 1.41795 D23 -0.00078 0.00001 0.00074 0.00025 0.00100 0.00021 D24 -3.13993 0.00001 0.00083 -0.00015 0.00068 -3.13925 D25 3.10046 0.00001 0.00096 0.00061 0.00157 3.10202 D26 -0.03869 0.00001 0.00105 0.00020 0.00125 -0.03744 D27 -1.29166 0.00002 0.00243 0.00026 0.00269 -1.28897 D28 0.83717 0.00002 0.00188 0.00051 0.00241 0.83958 D29 2.82284 0.00001 0.00211 0.00040 0.00251 2.82535 D30 1.88996 0.00001 0.00222 -0.00009 0.00212 1.89208 D31 -2.26440 0.00001 0.00167 0.00016 0.00184 -2.26256 D32 -0.27873 0.00001 0.00190 0.00005 0.00194 -0.27679 D33 -0.01414 0.00001 0.00073 0.00005 0.00078 -0.01335 D34 3.13326 0.00001 0.00094 -0.00015 0.00079 3.13405 D35 3.12501 0.00001 0.00064 0.00045 0.00110 3.12611 D36 -0.01077 0.00001 0.00085 0.00025 0.00111 -0.00967 D37 0.41624 0.00000 -0.00075 -0.00038 -0.00113 0.41511 D38 2.39837 0.00002 -0.00007 -0.00052 -0.00059 2.39779 D39 2.59487 -0.00001 -0.00179 -0.00023 -0.00202 2.59285 D40 -1.70618 0.00000 -0.00111 -0.00037 -0.00147 -1.70766 D41 -1.72170 0.00000 -0.00131 -0.00044 -0.00176 -1.72346 D42 0.26044 0.00001 -0.00063 -0.00058 -0.00122 0.25922 D43 -1.10417 0.00000 -0.00047 0.00021 -0.00027 -1.10444 D44 1.05436 0.00000 -0.00096 0.00039 -0.00057 1.05379 D45 3.07660 0.00000 -0.00071 0.00022 -0.00049 3.07611 D46 0.46698 -0.00002 0.00010 -0.00023 -0.00012 0.46686 D47 -1.43188 -0.00001 -0.00014 -0.00020 -0.00035 -1.43224 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.010503 0.001800 NO RMS Displacement 0.002288 0.001200 NO Predicted change in Energy=-5.324209D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001471 -1.053315 -0.141662 2 6 0 -1.710154 -1.555107 0.027258 3 6 0 -0.627868 -0.678570 0.215577 4 6 0 -0.857360 0.711221 0.211056 5 6 0 -2.156062 1.206927 0.038263 6 6 0 -3.227533 0.327701 -0.129773 7 1 0 0.833252 -2.270184 0.132825 8 1 0 -3.835975 -1.739200 -0.281826 9 1 0 -1.543863 -2.630678 0.020875 10 6 0 0.733509 -1.217213 0.455865 11 6 0 0.310222 1.647457 0.342127 12 1 0 -2.331538 2.282187 0.032824 13 1 0 -4.236354 0.716100 -0.256756 14 1 0 0.718065 1.676879 1.370837 15 16 0 2.061823 -0.259543 -0.386176 16 8 0 1.335131 1.242627 -0.573579 17 8 0 3.110808 -0.173114 0.632871 18 1 0 0.082203 2.681944 0.014642 19 1 0 0.946522 -1.234403 1.548155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395647 0.000000 3 C 2.429413 1.405391 0.000000 4 C 2.799146 2.428432 1.408619 0.000000 5 C 2.419873 2.797818 2.433499 1.400788 0.000000 6 C 1.399447 2.423234 2.808933 2.425072 1.396182 7 H 4.032520 2.644124 2.162164 3.428274 4.586419 8 H 1.089257 2.156047 3.415304 3.888400 3.406498 9 H 2.153860 1.088369 2.165105 3.416979 3.886167 10 C 3.786024 2.503870 1.483652 2.511903 3.794795 11 C 4.300644 3.799668 2.511261 1.502319 2.523679 12 H 3.406586 3.887284 3.420815 2.161690 1.089498 13 H 2.160790 3.408920 3.897355 3.411228 2.157676 14 H 4.855571 4.259951 2.948610 2.181639 3.202688 15 S 5.130966 4.009641 2.787854 3.133799 4.485670 16 O 4.925853 4.178766 2.857819 2.388527 3.544581 17 O 6.223714 5.051569 3.795697 4.087338 5.477042 18 H 4.846199 4.600576 3.440586 2.192055 2.680684 19 H 4.298247 3.077971 2.136216 2.971073 4.226806 6 7 8 9 10 6 C 0.000000 7 H 4.827829 0.000000 8 H 2.159955 4.717580 0.000000 9 H 3.407263 2.406900 2.477930 0.000000 10 C 4.291804 1.105916 4.657987 2.715423 0.000000 11 C 3.805280 3.957938 5.389779 4.673678 2.898007 12 H 2.156214 5.545266 4.305101 4.975622 4.671111 13 H 1.088439 5.896658 2.487857 4.304359 5.380063 14 H 4.431687 4.138266 5.927915 5.049135 3.035323 15 S 5.328028 2.412763 6.081472 4.334621 1.841354 16 O 4.674608 3.618111 5.976350 4.862559 2.733591 17 O 6.403671 3.136082 7.179631 5.299068 2.602504 18 H 4.064193 5.010150 5.914942 5.555905 3.977726 19 H 4.762179 1.757507 5.145477 3.237930 1.112999 11 12 13 14 15 11 C 0.000000 12 H 2.734492 0.000000 13 H 4.679470 2.482903 0.000000 14 H 1.106998 3.384783 5.302681 0.000000 15 S 2.689829 5.092895 6.374611 2.939815 0.000000 16 O 1.432775 3.859129 5.605271 2.085689 1.679201 17 O 3.352953 6.000641 7.454055 3.113244 1.465024 18 H 1.108784 2.446689 4.752698 1.803812 3.568178 19 H 3.188180 5.040666 5.824464 2.925611 2.436367 16 17 18 19 16 O 0.000000 17 O 2.571550 0.000000 18 H 1.996864 4.207851 0.000000 19 H 3.284577 2.578413 4.293772 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 -2.998023 -0.931132 -0.162457 2 6 0 -1.724844 -1.489791 -0.041029 3 6 0 -0.605308 -0.665213 0.163503 4 6 0 -0.779369 0.731318 0.223618 5 6 0 -2.060239 1.284359 0.098205 6 6 0 -3.168709 0.455783 -0.086398 7 1 0 0.789593 -2.307359 -0.016937 8 1 0 -3.861556 -1.577158 -0.315561 9 1 0 -1.601620 -2.569701 -0.097198 10 6 0 0.737690 -1.266527 0.353235 11 6 0 0.426718 1.614686 0.371856 12 1 0 -2.192866 2.364837 0.142734 13 1 0 -4.163414 0.888396 -0.176440 14 1 0 0.853976 1.582931 1.392585 15 16 0 2.087582 -0.325229 -0.472799 16 8 0 1.417955 1.210898 -0.580640 17 8 0 3.157462 -0.324628 0.528027 18 1 0 0.234143 2.670671 0.093984 19 1 0 0.969602 -1.340020 1.439321 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254791 0.6885694 0.5673295 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1009069158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Final Files\DA_Exo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000243 -0.000004 0.000042 Ang= -0.03 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) = -0.789677487534E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9977 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 0.000039125 -0.000026140 0.000002237 2 6 -0.000039807 0.000012018 -0.000005065 3 6 0.000026986 0.000017501 -0.000009962 4 6 0.000014809 -0.000015815 0.000006257 5 6 -0.000030786 -0.000024808 0.000001622 6 6 0.000025161 0.000040121 0.000013694 7 1 0.000002143 0.000011223 0.000002437 8 1 -0.000006355 0.000005077 0.000005467 9 1 0.000007480 0.000003620 0.000002796 10 6 -0.000044377 -0.000005839 0.000040847 11 6 -0.000042006 -0.000009948 -0.000034798 12 1 0.000009856 -0.000000299 -0.000005245 13 1 0.000000215 -0.000006932 -0.000008787 14 1 0.000007371 -0.000005715 0.000009197 15 16 0.000032249 0.000024165 0.000011036 16 8 0.000031428 -0.000007848 0.000019640 17 8 -0.000043333 0.000000211 -0.000032093 18 1 0.000001609 -0.000006189 0.000008405 19 1 0.000008232 -0.000004404 -0.000027682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044377 RMS 0.000020581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053338 RMS 0.000010806 Search for a local minimum. Step number 6 out of a maximum of 111 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= -8.68D-07 DEPred=-5.32D-07 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.41D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00123 0.00723 0.01368 0.01645 0.01974 Eigenvalues --- 0.02100 0.02112 0.02115 0.02123 0.02220 Eigenvalues --- 0.02536 0.04107 0.06424 0.06568 0.07026 Eigenvalues --- 0.07527 0.10225 0.11210 0.11481 0.11816 Eigenvalues --- 0.14780 0.15938 0.16000 0.16001 0.16003 Eigenvalues --- 0.19345 0.22000 0.22255 0.22764 0.23051 Eigenvalues --- 0.23703 0.24583 0.31378 0.32520 0.32693 Eigenvalues --- 0.32967 0.33074 0.33634 0.34879 0.34892 Eigenvalues --- 0.34986 0.35013 0.36629 0.38089 0.40369 Eigenvalues --- 0.41699 0.43766 0.45227 0.45795 0.46240 Eigenvalues --- 0.90294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.20111701D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23166 -0.25819 -0.03993 0.08527 -0.01882 Iteration 1 RMS(Cart)= 0.00051922 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63739 -0.00003 -0.00003 -0.00007 -0.00009 2.63730 R2 2.64457 0.00001 0.00004 0.00000 0.00004 2.64461 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R4 2.65580 0.00000 0.00003 -0.00001 0.00001 2.65582 R5 2.05672 0.00000 -0.00001 0.00000 -0.00001 2.05671 R6 2.66190 -0.00003 0.00000 -0.00010 -0.00010 2.66181 R7 2.80370 -0.00002 0.00000 -0.00009 -0.00009 2.80360 R8 2.64711 -0.00001 0.00003 -0.00003 -0.00001 2.64710 R9 2.83897 -0.00002 0.00000 -0.00009 -0.00009 2.83888 R10 2.63840 -0.00004 -0.00002 -0.00009 -0.00010 2.63830 R11 2.05885 0.00000 0.00000 -0.00001 -0.00001 2.05885 R12 2.05685 0.00000 0.00001 -0.00001 0.00000 2.05685 R13 2.08988 -0.00001 0.00001 -0.00004 -0.00003 2.08985 R14 3.47965 0.00001 0.00012 0.00001 0.00012 3.47978 R15 2.10326 -0.00003 -0.00014 0.00002 -0.00013 2.10314 R16 2.09192 0.00001 -0.00001 0.00005 0.00004 2.09196 R17 2.70755 0.00000 0.00002 -0.00001 0.00001 2.70756 R18 2.09530 -0.00001 -0.00008 0.00003 -0.00005 2.09525 R19 3.17323 -0.00003 -0.00003 -0.00004 -0.00007 3.17316 R20 2.76850 -0.00005 -0.00004 -0.00004 -0.00008 2.76842 A1 2.09814 0.00000 0.00001 -0.00001 0.00001 2.09815 A2 2.09212 0.00001 0.00002 0.00004 0.00007 2.09219 A3 2.09292 -0.00001 -0.00004 -0.00004 -0.00007 2.09285 A4 2.09960 0.00000 -0.00001 0.00000 -0.00001 2.09959 A5 2.08975 0.00001 0.00004 0.00004 0.00008 2.08983 A6 2.09380 -0.00001 -0.00003 -0.00004 -0.00007 2.09373 A7 2.08227 0.00000 0.00000 -0.00001 0.00000 2.08227 A8 2.09659 0.00000 0.00003 -0.00001 0.00002 2.09661 A9 2.10390 0.00000 -0.00003 0.00002 -0.00002 2.10389 A10 2.09507 0.00001 0.00002 0.00001 0.00003 2.09510 A11 2.08055 0.00000 -0.00008 0.00004 -0.00004 2.08051 A12 2.10688 -0.00001 0.00007 -0.00005 0.00002 2.10690 A13 2.09844 0.00000 -0.00002 0.00001 -0.00001 2.09843 A14 2.09346 -0.00001 -0.00003 -0.00004 -0.00007 2.09339 A15 2.09128 0.00001 0.00005 0.00003 0.00009 2.09137 A16 2.09266 0.00000 0.00001 -0.00001 0.00000 2.09266 A17 2.09540 -0.00001 -0.00003 -0.00003 -0.00006 2.09533 A18 2.09511 0.00001 0.00003 0.00004 0.00007 2.09518 A19 1.96180 0.00000 0.00003 -0.00004 -0.00001 1.96180 A20 1.98127 0.00000 -0.00011 0.00001 -0.00010 1.98117 A21 1.91789 0.00001 0.00007 0.00015 0.00023 1.91812 A22 1.87188 0.00000 0.00000 -0.00008 -0.00007 1.87180 A23 1.82833 0.00000 -0.00002 0.00000 -0.00002 1.82831 A24 1.89521 -0.00001 0.00003 -0.00005 -0.00003 1.89519 A25 1.96489 -0.00001 -0.00003 -0.00008 -0.00011 1.96478 A26 1.90086 0.00001 0.00006 0.00004 0.00010 1.90096 A27 1.97778 0.00000 0.00003 0.00005 0.00008 1.97786 A28 1.91546 -0.00001 -0.00006 -0.00006 -0.00012 1.91534 A29 1.90227 0.00000 -0.00001 0.00000 -0.00001 1.90226 A30 1.79462 0.00000 0.00001 0.00005 0.00007 1.79468 A31 1.77635 0.00000 0.00005 0.00002 0.00006 1.77641 A32 1.80197 -0.00001 -0.00005 -0.00004 -0.00009 1.80188 A33 1.91210 0.00000 -0.00003 -0.00003 -0.00006 1.91205 A34 2.08404 -0.00001 0.00004 0.00000 0.00004 2.08408 D1 0.00420 0.00000 -0.00010 0.00020 0.00009 0.00430 D2 3.13712 0.00000 -0.00005 0.00005 0.00000 3.13712 D3 -3.13594 0.00000 -0.00013 0.00023 0.00010 -3.13583 D4 -0.00302 0.00000 -0.00007 0.00009 0.00001 -0.00301 D5 0.01117 0.00000 -0.00018 -0.00011 -0.00028 0.01089 D6 -3.13624 -0.00001 -0.00030 -0.00009 -0.00039 -3.13662 D7 -3.13188 0.00000 -0.00016 -0.00014 -0.00029 -3.13217 D8 0.00390 -0.00001 -0.00028 -0.00012 -0.00040 0.00351 D9 -0.01721 0.00000 0.00039 -0.00012 0.00027 -0.01694 D10 3.09336 0.00000 0.00038 -0.00010 0.00029 3.09365 D11 3.13309 0.00000 0.00034 0.00002 0.00036 3.13344 D12 -0.03953 0.00000 0.00033 0.00005 0.00037 -0.03915 D13 0.01499 0.00000 -0.00040 -0.00004 -0.00044 0.01456 D14 -3.08742 0.00000 -0.00054 -0.00004 -0.00059 -3.08801 D15 -3.09545 0.00000 -0.00039 -0.00006 -0.00046 -3.09590 D16 0.08533 0.00000 -0.00054 -0.00007 -0.00061 0.08472 D17 0.33648 0.00001 -0.00008 0.00018 0.00010 0.33658 D18 2.46496 0.00001 -0.00014 0.00006 -0.00008 2.46489 D19 -1.69224 0.00000 -0.00012 0.00011 -0.00001 -1.69225 D20 -2.83652 0.00000 -0.00009 0.00021 0.00012 -2.83640 D21 -0.70804 0.00000 -0.00015 0.00009 -0.00006 -0.70810 D22 1.41795 0.00000 -0.00013 0.00014 0.00001 1.41795 D23 0.00021 0.00000 0.00012 0.00013 0.00025 0.00046 D24 -3.13925 0.00000 0.00022 0.00009 0.00031 -3.13894 D25 3.10202 0.00000 0.00026 0.00014 0.00040 3.10242 D26 -0.03744 0.00001 0.00036 0.00010 0.00046 -0.03698 D27 -1.28897 0.00001 0.00060 0.00009 0.00069 -1.28828 D28 0.83958 0.00000 0.00054 -0.00001 0.00053 0.84011 D29 2.82535 0.00001 0.00061 0.00011 0.00072 2.82607 D30 1.89208 0.00000 0.00045 0.00008 0.00053 1.89261 D31 -2.26256 0.00000 0.00040 -0.00002 0.00038 -2.26218 D32 -0.27679 0.00001 0.00047 0.00010 0.00057 -0.27622 D33 -0.01335 0.00000 0.00017 -0.00006 0.00011 -0.01324 D34 3.13405 0.00000 0.00029 -0.00007 0.00022 3.13427 D35 3.12611 0.00000 0.00008 -0.00002 0.00005 3.12616 D36 -0.00967 0.00000 0.00019 -0.00004 0.00015 -0.00951 D37 0.41511 0.00000 0.00079 -0.00001 0.00078 0.41588 D38 2.39779 0.00000 0.00076 -0.00005 0.00071 2.39850 D39 2.59285 0.00000 0.00075 -0.00011 0.00065 2.59350 D40 -1.70766 0.00000 0.00072 -0.00015 0.00058 -1.70708 D41 -1.72346 0.00000 0.00075 -0.00017 0.00057 -1.72289 D42 0.25922 -0.00001 0.00072 -0.00021 0.00051 0.25972 D43 -1.10444 0.00001 0.00036 0.00013 0.00049 -1.10396 D44 1.05379 0.00000 0.00032 0.00002 0.00034 1.05413 D45 3.07611 0.00000 0.00028 0.00003 0.00031 3.07642 D46 0.46686 -0.00002 -0.00092 -0.00010 -0.00102 0.46584 D47 -1.43224 0.00000 -0.00087 -0.00006 -0.00093 -1.43317 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002063 0.001800 NO RMS Displacement 0.000519 0.001200 YES Predicted change in Energy=-3.841007D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001460 -1.053339 -0.141496 2 6 0 -1.710211 -1.555102 0.027622 3 6 0 -0.627905 -0.678525 0.215690 4 6 0 -0.857413 0.711212 0.211034 5 6 0 -2.156055 1.206919 0.037834 6 6 0 -3.227473 0.327712 -0.130174 7 1 0 0.833240 -2.270028 0.132797 8 1 0 -3.836043 -1.739190 -0.281374 9 1 0 -1.543885 -2.630665 0.021688 10 6 0 0.733482 -1.217074 0.455830 11 6 0 0.310094 1.647395 0.342600 12 1 0 -2.331400 2.282196 0.032017 13 1 0 -4.236254 0.716041 -0.257680 14 1 0 0.717843 1.676228 1.371385 15 16 0 2.061541 -0.259369 -0.386717 16 8 0 1.335203 1.243057 -0.573110 17 8 0 3.111056 -0.173583 0.631779 18 1 0 0.082121 2.682049 0.015702 19 1 0 0.946878 -1.234218 1.547977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.429369 1.405397 0.000000 4 C 2.799082 2.428390 1.408568 0.000000 5 C 2.419843 2.797792 2.433470 1.400784 0.000000 6 C 1.399469 2.423215 2.808895 2.425012 1.396126 7 H 4.032430 2.644111 2.162105 3.428151 4.586291 8 H 1.089259 2.156045 3.415294 3.888338 3.406437 9 H 2.153859 1.088364 2.165065 3.416904 3.886137 10 C 3.785948 2.503849 1.483603 2.511803 3.794718 11 C 4.300547 3.799582 2.511145 1.502271 2.523646 12 H 3.406594 3.887255 3.420746 2.161638 1.089495 13 H 2.160769 3.408868 3.897316 3.411200 2.157665 14 H 4.855159 4.259417 2.948140 2.181537 3.202795 15 S 5.130741 4.009578 2.787778 3.133628 4.485350 16 O 4.926091 4.179129 2.858055 2.388578 3.544495 17 O 6.223728 5.051556 3.795778 4.087620 5.477319 18 H 4.846268 4.600657 3.440580 2.192049 2.680658 19 H 4.298420 3.078079 2.136288 2.971124 4.227041 6 7 8 9 10 6 C 0.000000 7 H 4.827711 0.000000 8 H 2.159931 4.717577 0.000000 9 H 3.407275 2.406892 2.478016 0.000000 10 C 4.291728 1.105900 4.657965 2.715349 0.000000 11 C 3.805188 3.957765 5.389689 4.673544 2.897802 12 H 2.156215 5.545074 4.305080 4.975589 4.670975 13 H 1.088437 5.896511 2.487748 4.304339 5.379991 14 H 4.431557 4.137675 5.927442 5.048408 3.034745 15 S 5.327678 2.412751 6.081321 4.334621 1.841419 16 O 4.674619 3.618292 5.976680 4.862988 2.733684 17 O 6.403814 3.135684 7.179636 5.298862 2.602439 18 H 4.064185 5.010086 5.915033 5.555975 3.977580 19 H 4.762460 1.757428 5.145664 3.237827 1.112932 11 12 13 14 15 11 C 0.000000 12 H 2.734396 0.000000 13 H 4.679426 2.482989 0.000000 14 H 1.107019 3.385113 5.302724 0.000000 15 S 2.689836 5.092428 6.374190 2.939895 0.000000 16 O 1.432782 3.858752 5.605210 2.085625 1.679164 17 O 3.353353 6.000908 7.454229 3.113887 1.464983 18 H 1.108757 2.446473 4.752713 1.803800 3.568191 19 H 3.187808 5.040874 5.824841 2.924780 2.436359 16 17 18 19 16 O 0.000000 17 O 2.571436 0.000000 18 H 1.996901 4.208163 0.000000 19 H 3.284311 2.578378 4.293346 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 -2.997967 -0.931182 -0.162411 2 6 0 -1.724864 -1.489828 -0.040693 3 6 0 -0.605322 -0.665209 0.163689 4 6 0 -0.779400 0.731273 0.223672 5 6 0 -2.060204 1.284342 0.097762 6 6 0 -3.168611 0.455790 -0.086912 7 1 0 0.789611 -2.307245 -0.016803 8 1 0 -3.861564 -1.577177 -0.315303 9 1 0 -1.601598 -2.569752 -0.096420 10 6 0 0.737669 -1.266434 0.353372 11 6 0 0.426613 1.614562 0.372511 12 1 0 -2.192703 2.364849 0.141917 13 1 0 -4.163277 0.888362 -0.177551 14 1 0 0.853677 1.582201 1.393324 15 16 0 2.087369 -0.325065 -0.473042 16 8 0 1.418141 1.211264 -0.579901 17 8 0 3.157666 -0.325124 0.527278 18 1 0 0.234129 2.670691 0.095232 19 1 0 0.969879 -1.339908 1.439326 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255105 0.6885917 0.5673345 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1030194387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Final Files\DA_Exo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 -0.000003 0.000003 Ang= -0.01 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) = -0.789677987061E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9977 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 0.000007431 -0.000020771 -0.000001945 2 6 -0.000023267 -0.000008514 0.000000194 3 6 0.000016743 0.000002897 0.000000430 4 6 0.000018471 -0.000005421 0.000004717 5 6 -0.000023720 0.000006311 -0.000000424 6 6 -0.000003655 0.000021221 0.000001092 7 1 0.000002815 -0.000001436 0.000002069 8 1 -0.000003494 0.000000954 0.000001838 9 1 0.000003183 -0.000001993 -0.000003325 10 6 -0.000012744 -0.000008824 0.000002839 11 6 -0.000005827 0.000000863 -0.000014920 12 1 0.000001770 0.000003238 -0.000002015 13 1 -0.000002138 -0.000002473 -0.000000680 14 1 0.000004737 0.000001420 0.000008708 15 16 0.000015714 0.000008243 0.000009652 16 8 0.000008007 0.000002926 0.000004816 17 8 -0.000011527 0.000000075 -0.000012517 18 1 0.000002101 0.000001297 0.000000007 19 1 0.000005400 -0.000000014 -0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023720 RMS 0.000008759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025210 RMS 0.000005051 Search for a local minimum. Step number 7 out of a maximum of 111 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 7 DE= -5.00D-08 DEPred=-3.84D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.13D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00121 0.00720 0.01332 0.01639 0.01958 Eigenvalues --- 0.02035 0.02112 0.02113 0.02118 0.02242 Eigenvalues --- 0.02558 0.04140 0.06425 0.06521 0.06805 Eigenvalues --- 0.07363 0.09946 0.11196 0.11463 0.11828 Eigenvalues --- 0.14826 0.15441 0.16000 0.16002 0.16009 Eigenvalues --- 0.18811 0.21998 0.22242 0.22755 0.22861 Eigenvalues --- 0.23784 0.24544 0.31495 0.31844 0.32696 Eigenvalues --- 0.32954 0.33247 0.34021 0.34887 0.34901 Eigenvalues --- 0.34989 0.35044 0.36295 0.37993 0.40568 Eigenvalues --- 0.41684 0.43136 0.44991 0.45804 0.50534 Eigenvalues --- 0.88075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.38876905D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02096 0.02142 -0.06604 0.03064 -0.00698 Iteration 1 RMS(Cart)= 0.00007612 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63730 0.00000 0.00000 -0.00001 -0.00001 2.63728 R2 2.64461 0.00002 0.00000 0.00004 0.00005 2.64466 R3 2.05840 0.00000 0.00000 0.00001 0.00001 2.05841 R4 2.65582 0.00002 0.00001 0.00005 0.00005 2.65587 R5 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R6 2.66181 0.00001 0.00001 0.00001 0.00001 2.66182 R7 2.80360 0.00000 0.00000 0.00000 0.00000 2.80360 R8 2.64710 0.00003 0.00000 0.00005 0.00006 2.64716 R9 2.83888 0.00001 0.00000 0.00001 0.00001 2.83890 R10 2.63830 0.00000 0.00000 0.00000 -0.00001 2.63829 R11 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 R14 3.47978 0.00001 0.00002 0.00004 0.00006 3.47984 R15 2.10314 0.00000 -0.00002 0.00001 -0.00002 2.10312 R16 2.09196 0.00001 0.00000 0.00003 0.00004 2.09200 R17 2.70756 0.00000 0.00000 0.00000 0.00000 2.70756 R18 2.09525 0.00000 -0.00001 0.00001 0.00000 2.09524 R19 3.17316 0.00000 0.00000 -0.00001 -0.00001 3.17315 R20 2.76842 -0.00002 -0.00001 -0.00002 -0.00003 2.76839 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09219 0.00000 0.00001 0.00002 0.00002 2.09221 A3 2.09285 0.00000 -0.00001 -0.00002 -0.00003 2.09282 A4 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A5 2.08983 0.00000 0.00001 0.00001 0.00002 2.08985 A6 2.09373 0.00000 0.00000 -0.00002 -0.00003 2.09371 A7 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A8 2.09661 0.00001 0.00002 -0.00001 0.00001 2.09662 A9 2.10389 0.00000 -0.00002 0.00001 0.00000 2.10388 A10 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A11 2.08051 0.00000 -0.00002 0.00003 0.00001 2.08053 A12 2.10690 0.00000 0.00002 -0.00003 -0.00001 2.10689 A13 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A14 2.09339 0.00000 -0.00001 -0.00002 -0.00002 2.09336 A15 2.09137 0.00000 0.00001 0.00001 0.00002 2.09139 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A17 2.09533 0.00000 -0.00001 -0.00002 -0.00003 2.09531 A18 2.09518 0.00000 0.00000 0.00002 0.00003 2.09521 A19 1.96180 0.00000 0.00002 0.00002 0.00004 1.96184 A20 1.98117 0.00000 -0.00004 0.00002 -0.00002 1.98115 A21 1.91812 0.00000 0.00003 0.00003 0.00005 1.91817 A22 1.87180 0.00000 0.00001 -0.00001 0.00000 1.87180 A23 1.82831 0.00000 -0.00001 -0.00001 -0.00002 1.82829 A24 1.89519 -0.00001 0.00000 -0.00006 -0.00006 1.89513 A25 1.96478 0.00000 -0.00001 -0.00002 -0.00002 1.96476 A26 1.90096 0.00000 0.00001 0.00004 0.00006 1.90102 A27 1.97786 0.00000 0.00001 0.00002 0.00003 1.97789 A28 1.91534 0.00000 -0.00001 -0.00003 -0.00004 1.91530 A29 1.90226 0.00000 0.00000 -0.00001 -0.00002 1.90224 A30 1.79468 0.00000 0.00000 0.00000 -0.00001 1.79468 A31 1.77641 0.00000 0.00001 0.00003 0.00004 1.77645 A32 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A33 1.91205 0.00000 -0.00001 -0.00001 -0.00001 1.91203 A34 2.08408 0.00000 0.00002 0.00000 0.00002 2.08410 D1 0.00430 0.00000 0.00002 0.00001 0.00003 0.00432 D2 3.13712 0.00000 -0.00003 0.00011 0.00008 3.13720 D3 -3.13583 0.00000 0.00004 0.00000 0.00005 -3.13579 D4 -0.00301 0.00000 -0.00001 0.00011 0.00010 -0.00291 D5 0.01089 0.00000 -0.00002 -0.00001 -0.00003 0.01085 D6 -3.13662 0.00000 -0.00002 -0.00005 -0.00007 -3.13669 D7 -3.13217 0.00000 -0.00004 -0.00001 -0.00005 -3.13222 D8 0.00351 0.00000 -0.00004 -0.00005 -0.00009 0.00342 D9 -0.01694 0.00000 0.00001 0.00000 0.00002 -0.01692 D10 3.09365 0.00000 0.00002 -0.00001 0.00001 3.09366 D11 3.13344 0.00000 0.00007 -0.00010 -0.00004 3.13341 D12 -0.03915 0.00000 0.00008 -0.00012 -0.00004 -0.03919 D13 0.01456 0.00000 -0.00005 0.00000 -0.00005 0.01450 D14 -3.08801 0.00000 -0.00007 -0.00001 -0.00008 -3.08809 D15 -3.09590 0.00000 -0.00006 0.00001 -0.00005 -3.09595 D16 0.08472 0.00000 -0.00008 0.00000 -0.00008 0.08464 D17 0.33658 0.00000 -0.00010 0.00012 0.00002 0.33660 D18 2.46489 0.00000 -0.00010 0.00014 0.00003 2.46492 D19 -1.69225 0.00000 -0.00011 0.00010 -0.00001 -1.69226 D20 -2.83640 0.00000 -0.00009 0.00010 0.00001 -2.83638 D21 -0.70810 0.00000 -0.00009 0.00012 0.00003 -0.70807 D22 1.41795 0.00000 -0.00010 0.00009 -0.00002 1.41794 D23 0.00046 0.00000 0.00005 0.00000 0.00005 0.00051 D24 -3.13894 0.00000 -0.00001 0.00010 0.00009 -3.13885 D25 3.10242 0.00000 0.00007 0.00001 0.00008 3.10250 D26 -0.03698 0.00000 0.00002 0.00011 0.00013 -0.03685 D27 -1.28828 0.00000 0.00012 -0.00007 0.00005 -1.28824 D28 0.84011 0.00000 0.00011 -0.00009 0.00002 0.84013 D29 2.82607 0.00000 0.00012 -0.00006 0.00006 2.82613 D30 1.89261 0.00000 0.00009 -0.00008 0.00001 1.89263 D31 -2.26218 0.00000 0.00009 -0.00010 -0.00001 -2.26219 D32 -0.27622 0.00000 0.00010 -0.00006 0.00003 -0.27619 D33 -0.01324 0.00000 -0.00001 0.00001 0.00000 -0.01324 D34 3.13427 0.00000 -0.00001 0.00005 0.00003 3.13430 D35 3.12616 0.00000 0.00004 -0.00009 -0.00005 3.12611 D36 -0.00951 0.00000 0.00004 -0.00005 -0.00001 -0.00953 D37 0.41588 0.00000 0.00024 -0.00013 0.00011 0.41600 D38 2.39850 0.00000 0.00024 -0.00013 0.00011 2.39860 D39 2.59350 0.00000 0.00024 -0.00009 0.00015 2.59364 D40 -1.70708 0.00000 0.00024 -0.00009 0.00014 -1.70693 D41 -1.72289 0.00000 0.00023 -0.00014 0.00009 -1.72279 D42 0.25972 0.00000 0.00023 -0.00014 0.00009 0.25982 D43 -1.10396 0.00000 0.00010 0.00006 0.00017 -1.10379 D44 1.05413 0.00000 0.00010 0.00005 0.00015 1.05428 D45 3.07642 0.00000 0.00009 0.00002 0.00011 3.07653 D46 0.46584 0.00000 -0.00025 0.00004 -0.00021 0.46563 D47 -1.43317 0.00000 -0.00025 0.00003 -0.00022 -1.43338 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000305 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-5.452305D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1059 -DE/DX = 0.0 ! ! R14 R(10,15) 1.8414 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1129 -DE/DX = 0.0 ! ! R16 R(11,14) 1.107 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1088 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6792 -DE/DX = 0.0 ! ! R20 R(15,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2149 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8736 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9115 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2978 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7382 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.962 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3052 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1269 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5438 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0405 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2046 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7165 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2311 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9422 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8266 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9005 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0538 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0448 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.4028 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.5125 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.9 -DE/DX = 0.0 ! ! A22 A(7,10,15) 107.2465 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.7547 -DE/DX = 0.0 ! ! A24 A(15,10,19) 108.5863 -DE/DX = 0.0 ! ! A25 A(4,11,14) 112.5738 -DE/DX = 0.0 ! ! A26 A(4,11,16) 108.917 -DE/DX = 0.0 ! ! A27 A(4,11,18) 113.3231 -DE/DX = 0.0 ! ! A28 A(14,11,16) 109.7409 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.9913 -DE/DX = 0.0 ! ! A30 A(16,11,18) 102.8278 -DE/DX = 0.0 ! ! A31 A(10,15,16) 101.781 -DE/DX = 0.0 ! ! A32 A(10,15,17) 103.24 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.5521 -DE/DX = 0.0 ! ! A34 A(11,16,15) 119.409 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2461 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.7437 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.6701 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1725 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7152 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4602 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2009 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9705 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.2531 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.533 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.2433 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8339 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -176.9297 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -177.3821 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8542 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 19.2849 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 141.2276 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -96.9588 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -162.5137 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -40.571 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 81.2426 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0263 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.848 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.7557 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.1186 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -73.8131 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 48.1349 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 161.9219 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 108.4387 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -129.6133 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -15.8263 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7586 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.5803 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.116 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.5451 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) 23.8284 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) 137.4236 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 148.5964 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) -97.8084 -DE/DX = 0.0 ! ! D41 D(19,10,15,16) -98.7141 -DE/DX = 0.0 ! ! D42 D(19,10,15,17) 14.8811 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) -63.2522 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) 60.3972 -DE/DX = 0.0 ! ! D45 D(18,11,16,15) 176.2657 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) 26.6905 -DE/DX = 0.0 ! ! D47 D(17,15,16,11) -82.1143 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001460 -1.053339 -0.141496 2 6 0 -1.710211 -1.555102 0.027622 3 6 0 -0.627905 -0.678525 0.215690 4 6 0 -0.857413 0.711212 0.211034 5 6 0 -2.156055 1.206919 0.037834 6 6 0 -3.227473 0.327712 -0.130174 7 1 0 0.833240 -2.270028 0.132797 8 1 0 -3.836043 -1.739190 -0.281374 9 1 0 -1.543885 -2.630665 0.021688 10 6 0 0.733482 -1.217074 0.455830 11 6 0 0.310094 1.647395 0.342600 12 1 0 -2.331400 2.282196 0.032017 13 1 0 -4.236254 0.716041 -0.257680 14 1 0 0.717843 1.676228 1.371385 15 16 0 2.061541 -0.259369 -0.386717 16 8 0 1.335203 1.243057 -0.573110 17 8 0 3.111056 -0.173583 0.631779 18 1 0 0.082121 2.682049 0.015702 19 1 0 0.946878 -1.234218 1.547977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.429369 1.405397 0.000000 4 C 2.799082 2.428390 1.408568 0.000000 5 C 2.419843 2.797792 2.433470 1.400784 0.000000 6 C 1.399469 2.423215 2.808895 2.425012 1.396126 7 H 4.032430 2.644111 2.162105 3.428151 4.586291 8 H 1.089259 2.156045 3.415294 3.888338 3.406437 9 H 2.153859 1.088364 2.165065 3.416904 3.886137 10 C 3.785948 2.503849 1.483603 2.511803 3.794718 11 C 4.300547 3.799582 2.511145 1.502271 2.523646 12 H 3.406594 3.887255 3.420746 2.161638 1.089495 13 H 2.160769 3.408868 3.897316 3.411200 2.157665 14 H 4.855159 4.259417 2.948140 2.181537 3.202795 15 S 5.130741 4.009578 2.787778 3.133628 4.485350 16 O 4.926091 4.179129 2.858055 2.388578 3.544495 17 O 6.223728 5.051556 3.795778 4.087620 5.477319 18 H 4.846268 4.600657 3.440580 2.192049 2.680658 19 H 4.298420 3.078079 2.136288 2.971124 4.227041 6 7 8 9 10 6 C 0.000000 7 H 4.827711 0.000000 8 H 2.159931 4.717577 0.000000 9 H 3.407275 2.406892 2.478016 0.000000 10 C 4.291728 1.105900 4.657965 2.715349 0.000000 11 C 3.805188 3.957765 5.389689 4.673544 2.897802 12 H 2.156215 5.545074 4.305080 4.975589 4.670975 13 H 1.088437 5.896511 2.487748 4.304339 5.379991 14 H 4.431557 4.137675 5.927442 5.048408 3.034745 15 S 5.327678 2.412751 6.081321 4.334621 1.841419 16 O 4.674619 3.618292 5.976680 4.862988 2.733684 17 O 6.403814 3.135684 7.179636 5.298862 2.602439 18 H 4.064185 5.010086 5.915033 5.555975 3.977580 19 H 4.762460 1.757428 5.145664 3.237827 1.112932 11 12 13 14 15 11 C 0.000000 12 H 2.734396 0.000000 13 H 4.679426 2.482989 0.000000 14 H 1.107019 3.385113 5.302724 0.000000 15 S 2.689836 5.092428 6.374190 2.939895 0.000000 16 O 1.432782 3.858752 5.605210 2.085625 1.679164 17 O 3.353353 6.000908 7.454229 3.113887 1.464983 18 H 1.108757 2.446473 4.752713 1.803800 3.568191 19 H 3.187808 5.040874 5.824841 2.924780 2.436359 16 17 18 19 16 O 0.000000 17 O 2.571436 0.000000 18 H 1.996901 4.208163 0.000000 19 H 3.284311 2.578378 4.293346 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 -2.997967 -0.931182 -0.162411 2 6 0 -1.724864 -1.489828 -0.040693 3 6 0 -0.605322 -0.665209 0.163689 4 6 0 -0.779400 0.731273 0.223672 5 6 0 -2.060204 1.284342 0.097762 6 6 0 -3.168611 0.455790 -0.086912 7 1 0 0.789611 -2.307245 -0.016803 8 1 0 -3.861564 -1.577177 -0.315303 9 1 0 -1.601598 -2.569752 -0.096420 10 6 0 0.737669 -1.266434 0.353372 11 6 0 0.426613 1.614562 0.372511 12 1 0 -2.192703 2.364849 0.141917 13 1 0 -4.163277 0.888362 -0.177551 14 1 0 0.853677 1.582201 1.393324 15 16 0 2.087369 -0.325065 -0.473042 16 8 0 1.418141 1.211264 -0.579901 17 8 0 3.157666 -0.325124 0.527278 18 1 0 0.234129 2.670691 0.095232 19 1 0 0.969879 -1.339908 1.439326 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255105 0.6885917 0.5673345 ********************************************************************** 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 -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111162 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207576 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904300 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100438 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125093 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166730 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.811360 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854125 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846410 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611935 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020730 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851093 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861600 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779660 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.558790 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703597 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845418 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.790842 Mulliken charges: 1 1 C -0.111162 2 C -0.207576 3 C 0.095700 4 C -0.100438 5 C -0.125093 6 C -0.166730 7 H 0.188640 8 H 0.145875 9 H 0.153590 10 C -0.611935 11 C -0.020730 12 H 0.148907 13 H 0.150860 14 H 0.138400 15 S 1.220340 16 O -0.558790 17 O -0.703597 18 H 0.154582 19 H 0.209158 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034713 2 C -0.053985 3 C 0.095700 4 C -0.100438 5 C 0.023814 6 C -0.015870 10 C -0.214137 11 C 0.272252 15 S 1.220340 16 O -0.558790 17 O -0.703597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030194387D+02 E-N=-6.104234512068D+02 KE=-3.436857061203D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RPM6|ZDO|C8H8O2S1|SR2815|26-Feb-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-3.0014602655,-1.0533393637,-0.1414964932|C,-1.71 02109785,-1.5551015496,0.0276218676|C,-0.6279050929,-0.6785251106,0.21 5690295|C,-0.8574126935,0.7112115471,0.2110335024|C,-2.1560552277,1.20 69193488,0.0378344217|C,-3.2274733402,0.3277120007,-0.1301741101|H,0.8 332396843,-2.2700281459,0.1327966194|H,-3.8360433723,-1.7391900227,-0. 2813740053|H,-1.5438853755,-2.6306647247,0.021688229|C,0.7334820716,-1 .2170736658,0.4558300005|C,0.3100935816,1.6473947069,0.3425995117|H,-2 .3314002236,2.2821961336,0.0320165615|H,-4.2362537758,0.7160410905,-0. 2576804631|H,0.7178429124,1.6762279469,1.3713849719|S,2.0615411453,-0. 259368868,-0.3867171559|O,1.3352033599,1.2430569261,-0.5731099037|O,3. 1110564211,-0.1735834082,0.6317788272|H,0.0821207665,2.6820491279,0.01 57024192|H,0.946878403,-1.2342179692,1.5479769041||Version=EM64W-G09Re vD.01|State=1-A|HF=-0.0789678|RMSD=6.713e-009|RMSF=8.759e-006|Dipole=- 1.5401079,-0.4386624,-0.3392936|PG=C01 [X(C8H8O2S1)]||@ ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 15:36:13 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Final Files\DA_Exo_Product_OptFreq_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.0014602655,-1.0533393637,-0.1414964932 C,0,-1.7102109785,-1.5551015496,0.0276218676 C,0,-0.6279050929,-0.6785251106,0.215690295 C,0,-0.8574126935,0.7112115471,0.2110335024 C,0,-2.1560552277,1.2069193488,0.0378344217 C,0,-3.2274733402,0.3277120007,-0.1301741101 H,0,0.8332396843,-2.2700281459,0.1327966194 H,0,-3.8360433723,-1.7391900227,-0.2813740053 H,0,-1.5438853755,-2.6306647247,0.021688229 C,0,0.7334820716,-1.2170736658,0.4558300005 C,0,0.3100935816,1.6473947069,0.3425995117 H,0,-2.3314002236,2.2821961336,0.0320165615 H,0,-4.2362537758,0.7160410905,-0.2576804631 H,0,0.7178429124,1.6762279469,1.3713849719 S,0,2.0615411453,-0.259368868,-0.3867171559 O,0,1.3352033599,1.2430569261,-0.5731099037 O,0,3.1110564211,-0.1735834082,0.6317788272 H,0,0.0821207665,2.6820491279,0.0157024192 H,0,0.946878403,-1.2342179692,1.5479769041 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4054 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1059 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.8414 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1129 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.107 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.4328 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1088 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6792 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2149 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.8736 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9115 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2978 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.7382 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.962 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3052 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1269 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.5438 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0405 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.2046 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7165 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2311 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9422 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.8266 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9005 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0538 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0448 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 112.4028 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 113.5125 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 109.9 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 107.2465 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 104.7547 calculate D2E/DX2 analytically ! ! A24 A(15,10,19) 108.5863 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 112.5738 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 108.917 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 113.3231 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 109.7409 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 108.9913 calculate D2E/DX2 analytically ! ! A30 A(16,11,18) 102.8278 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 101.781 calculate D2E/DX2 analytically ! ! A32 A(10,15,17) 103.24 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.5521 calculate D2E/DX2 analytically ! ! A34 A(11,16,15) 119.409 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2461 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.7437 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.6701 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.1725 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6237 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7152 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.4602 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2009 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.9705 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 177.2531 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.533 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -2.2433 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8339 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -176.9297 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -177.3821 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 4.8542 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 19.2849 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 141.2276 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -96.9588 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -162.5137 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -40.571 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 81.2426 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0263 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.848 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 177.7557 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -2.1186 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -73.8131 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) 48.1349 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 161.9219 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 108.4387 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) -129.6133 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -15.8263 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.7586 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.5803 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.116 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.5451 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) 23.8284 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,17) 137.4236 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,16) 148.5964 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,17) -97.8084 calculate D2E/DX2 analytically ! ! D41 D(19,10,15,16) -98.7141 calculate D2E/DX2 analytically ! ! D42 D(19,10,15,17) 14.8811 calculate D2E/DX2 analytically ! ! D43 D(4,11,16,15) -63.2522 calculate D2E/DX2 analytically ! ! D44 D(14,11,16,15) 60.3972 calculate D2E/DX2 analytically ! ! D45 D(18,11,16,15) 176.2657 calculate D2E/DX2 analytically ! ! D46 D(10,15,16,11) 26.6905 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,11) -82.1143 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 -3.001460 -1.053339 -0.141496 2 6 0 -1.710211 -1.555102 0.027622 3 6 0 -0.627905 -0.678525 0.215690 4 6 0 -0.857413 0.711212 0.211034 5 6 0 -2.156055 1.206919 0.037834 6 6 0 -3.227473 0.327712 -0.130174 7 1 0 0.833240 -2.270028 0.132797 8 1 0 -3.836043 -1.739190 -0.281374 9 1 0 -1.543885 -2.630665 0.021688 10 6 0 0.733482 -1.217074 0.455830 11 6 0 0.310094 1.647395 0.342600 12 1 0 -2.331400 2.282196 0.032017 13 1 0 -4.236254 0.716041 -0.257680 14 1 0 0.717843 1.676228 1.371385 15 16 0 2.061541 -0.259369 -0.386717 16 8 0 1.335203 1.243057 -0.573110 17 8 0 3.111056 -0.173583 0.631779 18 1 0 0.082121 2.682049 0.015702 19 1 0 0.946878 -1.234218 1.547977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.429369 1.405397 0.000000 4 C 2.799082 2.428390 1.408568 0.000000 5 C 2.419843 2.797792 2.433470 1.400784 0.000000 6 C 1.399469 2.423215 2.808895 2.425012 1.396126 7 H 4.032430 2.644111 2.162105 3.428151 4.586291 8 H 1.089259 2.156045 3.415294 3.888338 3.406437 9 H 2.153859 1.088364 2.165065 3.416904 3.886137 10 C 3.785948 2.503849 1.483603 2.511803 3.794718 11 C 4.300547 3.799582 2.511145 1.502271 2.523646 12 H 3.406594 3.887255 3.420746 2.161638 1.089495 13 H 2.160769 3.408868 3.897316 3.411200 2.157665 14 H 4.855159 4.259417 2.948140 2.181537 3.202795 15 S 5.130741 4.009578 2.787778 3.133628 4.485350 16 O 4.926091 4.179129 2.858055 2.388578 3.544495 17 O 6.223728 5.051556 3.795778 4.087620 5.477319 18 H 4.846268 4.600657 3.440580 2.192049 2.680658 19 H 4.298420 3.078079 2.136288 2.971124 4.227041 6 7 8 9 10 6 C 0.000000 7 H 4.827711 0.000000 8 H 2.159931 4.717577 0.000000 9 H 3.407275 2.406892 2.478016 0.000000 10 C 4.291728 1.105900 4.657965 2.715349 0.000000 11 C 3.805188 3.957765 5.389689 4.673544 2.897802 12 H 2.156215 5.545074 4.305080 4.975589 4.670975 13 H 1.088437 5.896511 2.487748 4.304339 5.379991 14 H 4.431557 4.137675 5.927442 5.048408 3.034745 15 S 5.327678 2.412751 6.081321 4.334621 1.841419 16 O 4.674619 3.618292 5.976680 4.862988 2.733684 17 O 6.403814 3.135684 7.179636 5.298862 2.602439 18 H 4.064185 5.010086 5.915033 5.555975 3.977580 19 H 4.762460 1.757428 5.145664 3.237827 1.112932 11 12 13 14 15 11 C 0.000000 12 H 2.734396 0.000000 13 H 4.679426 2.482989 0.000000 14 H 1.107019 3.385113 5.302724 0.000000 15 S 2.689836 5.092428 6.374190 2.939895 0.000000 16 O 1.432782 3.858752 5.605210 2.085625 1.679164 17 O 3.353353 6.000908 7.454229 3.113887 1.464983 18 H 1.108757 2.446473 4.752713 1.803800 3.568191 19 H 3.187808 5.040874 5.824841 2.924780 2.436359 16 17 18 19 16 O 0.000000 17 O 2.571436 0.000000 18 H 1.996901 4.208163 0.000000 19 H 3.284311 2.578378 4.293346 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 -2.997967 -0.931182 -0.162411 2 6 0 -1.724864 -1.489828 -0.040693 3 6 0 -0.605322 -0.665209 0.163689 4 6 0 -0.779400 0.731273 0.223672 5 6 0 -2.060204 1.284342 0.097762 6 6 0 -3.168611 0.455790 -0.086912 7 1 0 0.789611 -2.307245 -0.016803 8 1 0 -3.861564 -1.577177 -0.315303 9 1 0 -1.601598 -2.569752 -0.096420 10 6 0 0.737669 -1.266434 0.353372 11 6 0 0.426613 1.614562 0.372511 12 1 0 -2.192703 2.364849 0.141917 13 1 0 -4.163277 0.888362 -0.177551 14 1 0 0.853677 1.582201 1.393324 15 16 0 2.087369 -0.325065 -0.473042 16 8 0 1.418141 1.211264 -0.579901 17 8 0 3.157666 -0.325124 0.527278 18 1 0 0.234129 2.670691 0.095232 19 1 0 0.969879 -1.339908 1.439326 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255105 0.6885917 0.5673345 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1030194387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Final Files\DA_Exo_Product_OptFreq_PM6.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) = -0.789677987060E-01 A.U. after 2 cycles NFock= 1 Conv=0.15D-08 -V/T= 0.9977 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=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 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 -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111162 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207576 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904300 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100438 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125093 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166730 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.811360 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854125 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846410 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611935 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020730 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851093 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861600 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779660 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.558790 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703597 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845418 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.790842 Mulliken charges: 1 1 C -0.111162 2 C -0.207576 3 C 0.095700 4 C -0.100438 5 C -0.125093 6 C -0.166730 7 H 0.188640 8 H 0.145875 9 H 0.153590 10 C -0.611935 11 C -0.020730 12 H 0.148907 13 H 0.150860 14 H 0.138400 15 S 1.220340 16 O -0.558790 17 O -0.703597 18 H 0.154582 19 H 0.209158 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034713 2 C -0.053986 3 C 0.095700 4 C -0.100438 5 C 0.023814 6 C -0.015870 10 C -0.214137 11 C 0.272252 15 S 1.220340 16 O -0.558790 17 O -0.703597 APT charges: 1 1 C -0.104364 2 C -0.271628 3 C 0.210340 4 C -0.146029 5 C -0.105660 6 C -0.263744 7 H 0.214073 8 H 0.181975 9 H 0.180918 10 C -0.820992 11 C 0.101601 12 H 0.173439 13 H 0.194149 14 H 0.108385 15 S 1.587655 16 O -0.760381 17 O -0.817162 18 H 0.129596 19 H 0.207808 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077611 2 C -0.090710 3 C 0.210340 4 C -0.146029 5 C 0.067779 6 C -0.069595 10 C -0.399112 11 C 0.339582 15 S 1.587655 16 O -0.760381 17 O -0.817162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030194387D+02 E-N=-6.104234512255D+02 KE=-3.436857061182D+01 Exact polarizability: 142.008 -3.483 102.852 8.206 -0.303 38.575 Approx polarizability: 106.383 -5.825 95.491 10.287 -0.279 30.855 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.2974 -1.2600 -0.9245 0.0708 0.3033 0.7657 Low frequencies --- 46.1230 115.6795 147.1054 Diagonal vibrational polarizability: 36.8175099 35.3994952 54.1962491 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 -- 46.1229 115.6795 147.1054 Red. masses -- 5.4260 4.9211 3.6136 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5077 3.4666 5.3434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.11 -0.06 -0.05 0.21 0.00 0.04 0.03 2 6 -0.03 0.01 -0.05 -0.04 -0.02 0.16 -0.04 -0.02 0.16 3 6 0.00 -0.02 -0.13 -0.02 0.00 -0.06 0.00 -0.06 0.09 4 6 0.02 -0.02 -0.06 -0.02 0.00 -0.14 0.04 -0.05 0.08 5 6 0.01 0.00 0.10 -0.02 -0.01 -0.20 0.09 0.01 -0.10 6 6 -0.02 0.02 0.19 -0.04 -0.03 -0.03 0.07 0.06 -0.17 7 1 -0.05 -0.01 -0.49 -0.02 0.05 -0.36 -0.03 -0.03 -0.27 8 1 -0.06 0.04 0.17 -0.08 -0.07 0.42 -0.03 0.07 0.05 9 1 -0.05 0.01 -0.12 -0.05 -0.03 0.31 -0.10 -0.03 0.28 10 6 -0.01 -0.09 -0.25 -0.01 -0.01 -0.18 0.01 -0.09 -0.09 11 6 0.02 -0.01 -0.14 -0.06 0.03 0.01 0.07 -0.10 0.16 12 1 0.03 0.00 0.16 -0.02 0.00 -0.36 0.15 0.02 -0.19 13 1 -0.02 0.04 0.32 -0.04 -0.04 -0.06 0.11 0.11 -0.36 14 1 0.05 0.05 -0.15 -0.23 0.03 0.08 0.17 -0.32 0.11 15 16 0.09 0.01 0.04 0.04 0.08 -0.01 -0.02 0.02 -0.05 16 8 0.01 -0.05 -0.15 0.13 0.12 0.19 -0.08 -0.01 -0.04 17 8 -0.14 0.12 0.29 0.03 -0.20 0.00 -0.09 0.17 0.02 18 1 0.01 -0.02 -0.20 -0.06 0.03 0.00 0.09 -0.04 0.39 19 1 -0.06 -0.34 -0.25 0.00 -0.20 -0.19 0.10 -0.26 -0.12 4 5 6 A A A Frequencies -- 236.6985 270.8252 296.5538 Red. masses -- 3.8987 4.8858 5.1592 Frc consts -- 0.1287 0.2111 0.2673 IR Inten -- 13.4623 3.1982 19.9452 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 -0.12 -0.09 0.06 -0.08 0.01 0.02 -0.05 2 6 0.07 0.00 0.13 -0.12 0.03 0.10 -0.02 -0.04 0.01 3 6 0.04 0.05 0.15 -0.05 -0.03 0.05 0.02 -0.09 0.02 4 6 0.02 0.04 0.14 -0.08 -0.03 0.06 0.11 -0.08 -0.03 5 6 -0.01 -0.01 0.13 -0.08 0.00 0.10 0.11 -0.05 0.05 6 6 0.05 -0.04 -0.11 -0.09 0.06 -0.09 0.08 0.02 0.03 7 1 -0.05 0.04 -0.27 -0.07 0.04 -0.41 -0.04 -0.14 -0.10 8 1 0.13 -0.05 -0.31 -0.08 0.07 -0.20 -0.01 0.07 -0.13 9 1 0.10 0.00 0.24 -0.17 0.02 0.20 -0.07 -0.05 0.03 10 6 0.02 -0.02 -0.08 -0.01 -0.06 -0.10 -0.03 -0.17 0.01 11 6 -0.02 0.13 -0.09 -0.09 0.00 -0.07 -0.03 0.12 -0.13 12 1 -0.07 -0.03 0.23 -0.05 0.00 0.21 0.15 -0.04 0.10 13 1 0.05 -0.06 -0.29 -0.06 0.09 -0.22 0.10 0.07 0.06 14 1 0.05 0.37 -0.12 -0.13 0.21 -0.06 -0.17 0.49 -0.05 15 16 -0.02 0.05 -0.03 0.12 -0.01 0.08 -0.15 -0.06 0.01 16 8 -0.04 0.02 -0.07 -0.04 -0.10 0.04 0.21 0.13 0.16 17 8 -0.11 -0.21 0.07 0.29 0.10 -0.12 -0.07 0.19 -0.08 18 1 -0.11 0.06 -0.31 -0.12 -0.06 -0.29 -0.19 0.02 -0.46 19 1 0.14 -0.24 -0.12 -0.04 -0.37 -0.13 -0.03 -0.29 0.00 7 8 9 A A A Frequencies -- 341.1178 351.3912 431.1368 Red. masses -- 3.8775 4.5252 3.4632 Frc consts -- 0.2658 0.3292 0.3793 IR Inten -- 7.5945 13.1070 39.4211 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 0.07 0.01 0.07 0.08 0.01 -0.06 -0.07 2 6 0.16 0.08 -0.07 0.00 -0.02 -0.15 0.00 -0.03 0.08 3 6 0.06 0.18 0.01 0.04 -0.11 0.04 -0.04 0.05 -0.07 4 6 -0.03 0.16 0.05 0.06 -0.11 0.06 0.05 0.07 -0.14 5 6 -0.07 0.05 -0.10 0.14 0.00 -0.15 0.01 -0.01 0.05 6 6 0.00 -0.07 0.01 0.07 0.07 0.07 0.04 -0.07 0.03 7 1 -0.23 0.00 -0.38 0.11 -0.05 -0.15 -0.09 0.06 -0.27 8 1 0.15 -0.15 0.19 -0.04 0.11 0.19 0.02 -0.05 -0.17 9 1 0.29 0.10 -0.20 -0.05 -0.01 -0.42 0.03 -0.04 0.30 10 6 -0.03 -0.08 -0.09 0.03 -0.12 0.05 -0.10 -0.02 0.00 11 6 0.01 0.11 0.07 -0.08 0.06 -0.02 0.13 -0.03 0.01 12 1 -0.16 0.05 -0.26 0.26 0.03 -0.40 -0.08 -0.03 0.21 13 1 -0.04 -0.17 0.02 0.08 0.12 0.16 0.02 -0.07 0.12 14 1 0.01 0.12 0.07 0.01 0.23 -0.06 0.18 -0.41 -0.01 15 16 -0.05 -0.11 0.03 -0.06 0.11 0.11 -0.09 0.03 0.13 16 8 -0.08 -0.11 0.07 -0.19 0.00 -0.09 0.02 0.10 -0.15 17 8 0.02 0.07 -0.05 0.08 -0.11 -0.05 0.08 -0.03 -0.06 18 1 0.13 0.10 -0.01 -0.23 0.01 -0.12 0.20 0.08 0.41 19 1 -0.06 -0.42 -0.12 0.03 -0.30 0.03 -0.23 -0.31 0.00 10 11 12 A A A Frequencies -- 445.6495 468.6269 558.3031 Red. masses -- 3.0386 3.5955 4.0350 Frc consts -- 0.3556 0.4652 0.7410 IR Inten -- 9.9210 0.2457 5.8651 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.13 -0.14 -0.10 0.14 -0.03 -0.09 -0.10 2 6 -0.04 0.03 -0.02 -0.08 -0.01 -0.14 -0.09 -0.15 0.06 3 6 -0.06 0.01 0.26 -0.10 0.02 0.02 -0.15 0.01 -0.09 4 6 -0.02 0.02 0.06 0.05 0.03 0.22 0.08 0.04 0.07 5 6 -0.03 -0.03 -0.15 0.01 -0.08 0.04 0.13 0.05 -0.07 6 6 -0.08 -0.04 0.16 0.01 -0.07 -0.14 0.19 -0.07 0.11 7 1 -0.11 0.07 -0.21 -0.07 0.07 -0.02 -0.07 0.09 0.07 8 1 0.00 -0.02 -0.42 -0.19 -0.10 0.43 -0.11 0.07 -0.28 9 1 0.01 0.04 -0.21 0.03 0.02 -0.43 -0.04 -0.15 0.26 10 6 -0.02 0.00 0.01 -0.09 0.06 -0.01 -0.12 0.15 -0.10 11 6 0.06 -0.04 -0.02 0.13 0.03 -0.01 0.03 0.11 0.06 12 1 -0.01 -0.01 -0.49 -0.05 -0.08 -0.04 0.08 0.04 -0.24 13 1 -0.11 -0.05 0.42 0.08 0.02 -0.45 0.18 -0.02 0.30 14 1 0.08 -0.11 -0.03 0.27 0.15 -0.07 0.05 0.36 0.05 15 16 0.04 0.01 -0.03 0.01 0.00 0.02 0.02 0.01 -0.01 16 8 0.10 0.04 -0.03 0.11 0.07 -0.08 -0.08 -0.13 0.07 17 8 0.00 0.01 0.01 0.03 0.01 -0.01 0.02 0.02 0.00 18 1 0.07 -0.02 0.05 0.03 0.00 -0.08 0.02 0.04 -0.22 19 1 0.17 -0.21 -0.05 -0.11 0.06 0.00 -0.20 0.34 -0.05 13 14 15 A A A Frequencies -- 578.4808 643.4439 692.2064 Red. masses -- 5.4966 7.7069 4.5216 Frc consts -- 1.0837 1.8800 1.2765 IR Inten -- 5.6321 72.2076 23.6747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.02 -0.08 -0.05 -0.03 0.03 0.09 0.08 -0.03 2 6 -0.08 0.25 0.06 0.00 0.06 -0.05 0.06 0.02 0.08 3 6 0.14 0.02 -0.13 0.00 0.02 0.10 0.08 -0.01 -0.21 4 6 0.18 0.03 -0.01 0.05 0.04 -0.16 -0.06 -0.06 0.28 5 6 0.05 -0.28 -0.05 0.00 -0.03 0.05 -0.05 -0.04 -0.06 6 6 -0.17 -0.06 0.01 0.00 -0.03 -0.05 -0.14 0.04 0.05 7 1 0.11 -0.16 0.24 0.03 0.09 -0.17 0.25 0.04 0.05 8 1 -0.11 -0.15 -0.10 -0.04 -0.07 0.17 0.16 -0.01 -0.18 9 1 -0.11 0.22 0.33 0.05 0.07 -0.15 -0.03 0.00 0.30 10 6 0.09 -0.11 0.04 -0.02 -0.01 0.08 0.08 0.10 -0.11 11 6 0.09 0.19 0.11 0.13 -0.11 -0.06 0.06 -0.14 -0.04 12 1 0.01 -0.27 0.00 -0.06 -0.05 0.32 0.07 0.00 -0.50 13 1 -0.09 0.15 0.20 0.01 0.01 -0.08 -0.16 -0.02 0.03 14 1 0.15 0.26 0.07 0.00 -0.09 0.00 0.21 0.08 -0.10 15 16 0.02 0.00 -0.02 -0.09 0.25 -0.01 -0.10 0.03 0.07 16 8 -0.09 -0.02 0.01 0.13 -0.44 0.12 0.12 -0.06 -0.03 17 8 -0.01 -0.01 0.01 -0.07 0.02 -0.05 -0.01 0.00 -0.03 18 1 0.09 0.17 0.03 0.46 -0.12 -0.31 -0.07 -0.20 -0.21 19 1 0.04 0.10 0.06 0.12 -0.20 0.01 -0.14 0.22 -0.03 16 17 18 A A A Frequencies -- 742.8813 798.4018 831.0015 Red. masses -- 4.8007 1.2224 5.2345 Frc consts -- 1.5610 0.4591 2.1298 IR Inten -- 26.7450 50.0079 8.1640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.03 -0.02 -0.01 0.06 -0.22 -0.17 -0.06 2 6 -0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 0.27 -0.01 3 6 0.01 -0.03 0.14 0.01 0.00 -0.02 0.10 0.08 -0.06 4 6 0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 -0.02 0.08 5 6 0.08 -0.12 0.03 0.00 0.00 0.05 0.06 0.15 0.03 6 6 -0.01 0.01 -0.01 0.01 -0.01 0.06 0.27 -0.12 0.04 7 1 0.20 0.39 -0.39 0.01 -0.11 0.18 0.07 0.05 -0.12 8 1 -0.02 0.01 -0.08 0.06 0.03 -0.54 -0.23 -0.13 0.05 9 1 0.01 0.06 -0.35 0.06 0.04 -0.40 0.12 0.25 0.28 10 6 0.20 0.37 -0.16 -0.01 -0.05 -0.03 0.11 0.00 0.05 11 6 -0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.14 -0.19 -0.09 12 1 0.14 -0.11 0.14 0.03 0.02 -0.34 -0.02 0.14 -0.22 13 1 0.07 0.15 -0.11 0.08 0.04 -0.55 0.31 0.02 0.02 14 1 -0.13 -0.08 0.04 -0.05 -0.10 0.01 -0.20 -0.20 -0.05 15 16 -0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 -0.01 0.00 16 8 -0.06 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 17 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 18 1 -0.02 0.02 0.08 0.07 0.05 0.08 -0.21 -0.18 -0.04 19 1 0.25 0.05 -0.16 -0.04 0.15 0.00 0.09 -0.19 0.03 19 20 21 A A A Frequencies -- 862.7707 881.2999 902.3464 Red. masses -- 1.7942 2.9482 1.4702 Frc consts -- 0.7869 1.3491 0.7053 IR Inten -- 82.8161 5.0138 11.7192 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.02 -0.09 -0.02 -0.02 0.03 0.02 -0.06 2 6 0.01 -0.01 -0.03 -0.06 -0.14 -0.06 0.03 0.01 -0.09 3 6 0.00 0.03 -0.08 0.01 -0.10 -0.04 -0.02 0.00 0.07 4 6 0.02 -0.03 -0.01 -0.06 0.07 0.00 0.02 0.00 -0.02 5 6 0.02 -0.07 0.03 -0.08 0.16 0.04 0.02 -0.05 0.10 6 6 -0.03 0.02 0.05 -0.02 -0.01 0.03 -0.01 0.00 0.04 7 1 -0.07 0.29 -0.49 0.42 0.06 -0.17 -0.11 -0.07 0.13 8 1 0.05 0.03 -0.15 -0.18 0.09 0.04 -0.01 -0.03 0.41 9 1 -0.01 -0.02 0.19 -0.23 -0.17 0.21 -0.06 -0.03 0.54 10 6 -0.05 0.09 0.17 0.22 -0.02 0.06 -0.04 -0.01 -0.06 11 6 -0.01 -0.02 0.02 0.08 0.15 0.02 -0.03 0.02 -0.04 12 1 0.11 -0.04 -0.25 -0.18 0.15 -0.27 0.11 -0.01 -0.53 13 1 0.03 0.07 -0.35 -0.03 -0.07 -0.20 0.04 0.05 -0.24 14 1 -0.03 0.07 0.03 0.10 0.00 0.01 -0.09 -0.18 0.00 15 16 0.03 -0.01 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.01 16 8 -0.01 0.00 0.01 0.02 -0.02 -0.01 -0.01 -0.01 0.01 17 8 -0.04 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 18 1 -0.08 -0.05 -0.07 0.30 0.19 0.10 0.09 0.07 0.13 19 1 -0.21 -0.51 0.11 0.24 -0.27 0.02 0.08 0.19 -0.05 22 23 24 A A A Frequencies -- 949.1266 971.5984 984.8530 Red. masses -- 1.5610 1.7184 1.7034 Frc consts -- 0.8285 0.9558 0.9734 IR Inten -- 8.7949 6.7462 0.6983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.05 0.01 -0.01 -0.09 0.02 0.02 -0.14 2 6 0.00 0.02 -0.11 -0.02 0.00 0.08 -0.01 -0.01 0.08 3 6 0.00 0.01 0.05 0.00 0.01 0.00 0.00 -0.01 -0.02 4 6 0.01 -0.01 -0.04 0.01 -0.01 -0.11 -0.01 0.00 0.05 5 6 -0.02 0.04 -0.08 -0.05 0.04 0.09 0.02 0.00 -0.10 6 6 -0.01 0.00 0.09 -0.01 0.01 0.00 -0.01 -0.01 0.15 7 1 -0.08 -0.05 0.08 0.01 -0.01 0.02 0.04 0.01 -0.02 8 1 0.03 0.00 -0.24 -0.05 -0.05 0.43 -0.07 -0.03 0.55 9 1 -0.03 -0.02 0.47 0.07 0.03 -0.35 0.02 0.02 -0.28 10 6 0.01 -0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 0.01 11 6 0.05 -0.06 0.07 0.08 -0.08 0.10 -0.03 0.02 -0.03 12 1 -0.08 0.01 0.38 0.01 0.06 -0.40 -0.04 -0.03 0.40 13 1 0.03 -0.02 -0.46 -0.04 -0.07 -0.03 0.08 0.06 -0.57 14 1 0.13 0.33 0.02 0.13 0.46 0.05 -0.03 -0.14 -0.02 15 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.02 -0.02 -0.02 0.03 -0.02 0.01 -0.01 0.01 17 8 0.02 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 18 1 -0.20 -0.16 -0.23 -0.24 -0.21 -0.33 0.07 0.06 0.10 19 1 0.17 0.11 -0.05 0.01 0.00 0.00 -0.07 -0.03 0.02 25 26 27 A A A Frequencies -- 1048.1964 1067.9888 1084.6594 Red. masses -- 1.8463 6.4590 2.4135 Frc consts -- 1.1952 4.3406 1.6730 IR Inten -- 79.4043 150.8175 78.6165 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.01 0.03 -0.11 -0.01 0.02 -0.03 0.00 2 6 0.08 0.04 -0.01 -0.11 -0.03 -0.02 -0.03 0.05 -0.01 3 6 -0.05 -0.08 0.06 0.08 0.10 0.02 0.02 0.00 0.06 4 6 -0.04 0.06 -0.01 0.07 -0.11 -0.02 0.02 -0.06 -0.04 5 6 0.06 0.02 0.00 -0.12 0.01 -0.01 -0.04 0.01 0.01 6 6 -0.02 -0.07 -0.01 0.03 0.11 0.01 0.03 0.03 0.01 7 1 0.60 0.03 -0.04 -0.21 -0.03 0.10 0.52 0.04 -0.06 8 1 0.13 -0.15 0.00 -0.19 0.19 0.00 0.00 0.00 0.01 9 1 -0.09 0.02 0.08 0.21 0.00 0.04 0.11 0.05 0.07 10 6 -0.01 -0.02 -0.03 0.04 0.01 -0.03 -0.03 -0.01 -0.03 11 6 0.06 -0.04 -0.02 -0.03 0.06 0.01 -0.16 0.10 0.14 12 1 -0.15 -0.01 0.02 0.24 0.06 0.00 0.08 0.03 -0.01 13 1 0.03 0.05 0.00 -0.11 -0.21 -0.03 -0.03 -0.11 -0.02 14 1 -0.09 0.09 0.04 0.29 -0.03 -0.12 0.21 0.01 -0.04 15 16 0.05 -0.01 0.03 0.15 0.00 0.15 -0.03 0.00 -0.03 16 8 -0.04 0.03 0.02 0.04 -0.04 -0.01 0.13 -0.08 -0.09 17 8 -0.09 0.00 -0.07 -0.33 0.00 -0.29 0.05 0.00 0.05 18 1 0.10 -0.04 -0.15 -0.36 0.05 0.34 -0.33 0.05 0.23 19 1 -0.65 0.06 0.12 0.10 0.11 -0.03 -0.59 0.06 0.11 28 29 30 A A A Frequencies -- 1104.0495 1131.3828 1150.4649 Red. masses -- 2.5043 1.3014 1.4232 Frc consts -- 1.7985 0.9815 1.1099 IR Inten -- 7.1127 20.6052 8.3801 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 0.01 0.01 0.03 0.00 0.08 0.06 0.01 2 6 0.08 0.03 0.03 0.01 0.01 0.00 -0.06 0.04 -0.01 3 6 -0.02 -0.11 -0.05 -0.01 -0.01 0.00 0.02 0.03 0.01 4 6 -0.07 0.07 -0.02 0.01 0.02 -0.02 0.03 0.01 0.01 5 6 0.09 0.00 0.02 0.01 0.00 0.00 -0.05 -0.08 -0.01 6 6 0.02 -0.12 -0.01 0.01 -0.02 0.00 0.09 -0.03 0.01 7 1 -0.33 0.01 -0.03 -0.01 0.01 -0.01 0.03 -0.01 0.03 8 1 0.15 -0.12 0.00 0.03 -0.01 0.00 -0.27 0.51 0.00 9 1 -0.43 -0.02 -0.11 -0.13 0.00 -0.02 -0.40 0.00 -0.04 10 6 -0.04 0.03 0.02 0.00 0.00 0.01 0.01 0.00 -0.01 11 6 -0.12 0.04 0.12 0.03 -0.01 -0.09 0.01 -0.02 0.00 12 1 -0.39 -0.06 -0.07 -0.18 -0.02 -0.03 -0.46 -0.13 -0.06 13 1 0.12 0.14 0.02 -0.01 -0.05 -0.01 -0.08 -0.41 -0.03 14 1 0.09 0.10 0.01 0.68 -0.01 -0.34 -0.15 -0.03 0.07 15 16 0.02 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 16 8 0.10 -0.04 -0.09 -0.04 -0.01 0.09 -0.01 0.01 0.00 17 8 -0.05 0.00 -0.05 0.02 0.00 0.02 0.00 0.00 0.00 18 1 -0.21 -0.02 0.04 -0.48 0.01 0.34 0.07 -0.02 -0.08 19 1 0.50 0.01 -0.11 -0.04 -0.03 0.01 -0.12 -0.02 0.03 31 32 33 A A A Frequencies -- 1156.8453 1199.9595 1236.7806 Red. masses -- 1.4209 1.1320 1.2294 Frc consts -- 1.1204 0.9604 1.1080 IR Inten -- 9.1061 54.9167 25.8605 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.01 -0.01 0.00 -0.03 0.05 0.00 2 6 0.03 -0.09 0.00 0.01 -0.01 -0.01 0.04 0.01 0.01 3 6 -0.02 0.07 0.01 0.02 0.00 0.02 -0.06 -0.02 -0.02 4 6 0.00 0.09 0.00 -0.01 -0.01 0.00 -0.01 0.04 0.00 5 6 0.01 -0.07 0.00 0.00 0.01 0.00 0.07 0.00 0.01 6 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.01 7 1 0.14 -0.05 0.10 -0.34 -0.19 0.56 0.26 -0.07 0.26 8 1 -0.29 0.37 -0.01 0.04 -0.08 0.00 -0.20 0.28 -0.01 9 1 0.40 -0.04 0.05 -0.20 -0.03 0.00 0.37 0.05 0.04 10 6 0.05 -0.03 0.00 0.06 0.06 -0.04 -0.03 0.02 -0.01 11 6 -0.04 -0.05 0.01 0.00 0.01 0.01 -0.03 -0.01 0.01 12 1 -0.32 -0.10 -0.05 0.05 0.01 0.01 0.30 0.02 0.04 13 1 0.23 0.59 0.07 0.03 0.08 0.01 -0.22 -0.50 -0.06 14 1 0.03 0.00 -0.02 0.00 -0.02 0.01 0.06 0.00 -0.03 15 16 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 16 8 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 -0.07 -0.03 -0.01 -0.01 -0.03 -0.03 -0.01 -0.02 19 1 -0.02 -0.08 0.01 -0.37 -0.57 0.02 0.26 -0.33 -0.09 34 35 36 A A A Frequencies -- 1245.9274 1265.1450 1268.5966 Red. masses -- 1.2916 1.2162 1.1287 Frc consts -- 1.1813 1.1469 1.0702 IR Inten -- 29.8426 18.3201 26.1506 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 0.04 -0.02 0.00 0.02 -0.01 0.00 2 6 -0.08 -0.01 -0.01 -0.02 0.02 0.00 -0.01 0.02 0.00 3 6 -0.06 0.05 -0.02 0.01 0.02 0.00 0.01 -0.01 0.00 4 6 0.08 0.02 0.02 -0.03 -0.02 -0.02 -0.01 -0.02 -0.01 5 6 -0.01 -0.01 0.00 -0.04 -0.03 0.00 -0.03 -0.01 0.00 6 6 0.01 0.05 0.00 0.04 0.00 0.01 0.02 0.00 0.00 7 1 0.45 -0.04 0.21 0.28 -0.01 0.09 0.14 -0.01 0.10 8 1 0.34 -0.42 0.01 0.05 -0.03 0.00 0.02 -0.01 0.00 9 1 -0.07 -0.01 -0.01 -0.17 0.00 -0.03 0.01 0.02 0.00 10 6 -0.02 0.00 0.00 -0.05 0.01 -0.01 -0.04 0.02 -0.01 11 6 0.01 -0.01 -0.02 -0.05 0.01 0.04 -0.04 -0.06 -0.03 12 1 -0.29 -0.04 -0.04 0.13 -0.01 0.00 -0.04 -0.02 0.00 13 1 0.00 0.00 0.00 0.12 0.20 0.02 0.07 0.12 0.02 14 1 -0.27 -0.11 0.10 0.50 -0.26 -0.21 0.05 0.67 -0.03 15 16 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 -0.02 0.03 0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.27 -0.05 0.05 0.40 -0.03 -0.47 0.44 0.17 0.48 19 1 0.31 -0.26 -0.09 0.18 -0.11 -0.06 0.10 -0.13 -0.04 37 38 39 A A A Frequencies -- 1272.8689 1294.1250 1354.1260 Red. masses -- 1.8487 1.5701 4.1433 Frc consts -- 1.7647 1.5493 4.4762 IR Inten -- 24.4452 39.6197 5.3398 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.02 0.03 0.00 -0.12 -0.15 -0.02 2 6 0.00 0.06 0.00 -0.05 -0.03 -0.01 0.14 -0.09 0.01 3 6 0.04 -0.12 0.00 -0.05 0.00 0.00 0.25 -0.04 0.04 4 6 -0.05 -0.16 -0.01 0.09 0.03 0.00 0.20 0.03 0.02 5 6 -0.02 0.04 0.00 0.06 0.01 0.01 0.08 0.15 0.02 6 6 0.02 0.01 0.00 -0.01 0.05 0.00 -0.16 0.09 -0.01 7 1 -0.07 0.00 0.10 -0.30 -0.01 -0.08 0.17 0.05 0.03 8 1 -0.01 0.04 0.00 0.21 -0.28 0.01 -0.34 0.17 -0.03 9 1 0.65 0.12 0.09 0.34 0.01 0.04 -0.44 -0.15 -0.07 10 6 -0.09 0.06 -0.01 0.10 -0.02 0.01 -0.20 0.07 -0.02 11 6 0.09 0.09 0.00 -0.12 -0.05 0.02 -0.09 -0.06 -0.02 12 1 -0.63 -0.05 -0.08 -0.39 -0.04 -0.05 -0.47 0.08 -0.05 13 1 0.05 0.08 0.01 -0.17 -0.33 -0.04 -0.22 -0.09 -0.03 14 1 -0.01 -0.14 0.03 0.27 0.01 -0.13 -0.01 -0.09 -0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 -0.01 0.00 0.01 0.00 0.02 0.00 -0.02 0.01 0.01 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 18 1 0.03 0.03 -0.08 0.40 0.02 -0.16 0.07 -0.03 -0.07 19 1 0.05 -0.14 -0.04 -0.19 0.09 0.07 0.05 -0.03 -0.05 40 41 42 A A A Frequencies -- 1490.2006 1532.3526 1638.8134 Red. masses -- 4.9343 5.0442 10.4088 Frc consts -- 6.4560 6.9784 16.4706 IR Inten -- 14.7092 38.8997 4.0028 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.13 0.02 0.01 0.19 0.01 -0.06 0.33 0.01 2 6 -0.04 0.18 0.01 -0.21 -0.07 -0.03 -0.13 -0.19 -0.03 3 6 -0.23 -0.11 -0.04 0.25 -0.20 0.03 0.13 0.47 0.05 4 6 0.26 -0.04 0.03 0.16 0.23 0.03 0.04 -0.38 -0.02 5 6 -0.03 0.18 0.01 -0.21 0.02 -0.02 0.15 0.21 0.03 6 6 -0.19 -0.17 -0.03 0.06 -0.18 -0.01 -0.16 -0.45 -0.05 7 1 -0.12 -0.01 0.00 -0.13 0.03 -0.03 0.23 0.01 0.04 8 1 -0.23 0.47 0.00 0.20 -0.13 0.02 0.11 -0.02 0.01 9 1 -0.04 0.15 0.00 0.49 0.01 0.06 0.03 -0.08 0.00 10 6 0.08 0.00 0.01 -0.09 0.06 -0.01 -0.01 -0.03 -0.01 11 6 -0.07 -0.02 -0.01 -0.04 -0.06 -0.02 0.00 0.03 0.00 12 1 0.04 0.16 0.01 0.46 0.10 0.06 -0.10 0.09 0.00 13 1 0.13 0.52 0.05 0.16 0.15 0.03 0.06 0.12 0.02 14 1 -0.02 -0.08 0.00 -0.08 -0.06 0.03 0.04 0.00 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 0.01 -0.04 -0.15 -0.05 -0.03 0.17 0.03 0.02 19 1 0.01 -0.04 0.00 -0.08 0.01 0.02 0.03 0.04 -0.01 43 44 45 A A A Frequencies -- 1649.9505 2652.9850 2655.3726 Red. masses -- 10.9574 1.0843 1.0856 Frc consts -- 17.5752 4.4962 4.5101 IR Inten -- 16.7964 67.7508 87.7232 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 0.20 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.02 -0.04 0.51 0.15 -0.02 0.23 0.07 8 1 -0.01 0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 0.06 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.03 0.01 -0.01 -0.01 -0.04 -0.07 0.00 -0.02 -0.03 11 6 0.03 0.00 0.01 0.01 -0.02 0.03 -0.03 0.04 -0.06 12 1 -0.13 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 -0.08 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.07 -0.02 -0.12 -0.01 -0.30 0.28 0.01 0.68 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.12 -0.02 0.01 -0.04 0.22 -0.04 0.09 -0.52 0.10 19 1 -0.04 0.02 0.03 0.16 -0.08 0.72 0.07 -0.03 0.31 46 47 48 A A A Frequencies -- 2720.0088 2734.2796 2747.4325 Red. masses -- 1.0458 1.0503 1.0696 Frc consts -- 4.5589 4.6264 4.7569 IR Inten -- 60.5089 89.7787 13.9356 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 0.03 0.03 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -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 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 7 1 0.00 0.06 0.02 -0.04 0.74 0.27 0.00 0.05 0.02 8 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.45 -0.33 -0.08 9 1 0.00 0.00 0.00 0.01 -0.12 -0.01 -0.04 0.34 0.02 10 6 0.00 0.00 0.00 0.01 -0.06 0.02 0.00 0.00 0.00 11 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.06 0.00 0.00 0.01 0.00 -0.07 0.52 0.02 13 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.48 -0.21 0.04 14 1 0.23 -0.03 0.54 -0.02 0.00 -0.04 0.01 0.00 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 0.76 -0.19 0.01 -0.05 0.01 -0.01 0.03 -0.01 19 1 -0.01 0.00 -0.04 -0.12 0.03 -0.57 -0.01 0.00 -0.03 49 50 51 A A A Frequencies -- 2752.1064 2757.7929 2766.7613 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8024 4.8671 IR Inten -- 64.7526 213.3224 135.8297 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 2 6 -0.01 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 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 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 7 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 0.06 0.02 8 1 0.48 0.36 0.09 0.15 0.11 0.03 0.41 0.31 0.07 9 1 0.04 -0.32 -0.02 -0.08 0.71 0.04 -0.06 0.48 0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.09 0.69 0.03 -0.04 0.31 0.01 0.04 -0.35 -0.01 13 1 0.15 -0.07 0.01 -0.53 0.23 -0.05 0.54 -0.23 0.05 14 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 19 1 0.01 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.04 ------------------- - 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 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.066532620.916353181.08858 X 0.99998 0.00026 0.00617 Y -0.00032 0.99996 0.00942 Z -0.00617 -0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11641 0.03305 0.02723 Rotational constants (GHZ): 2.42551 0.68859 0.56733 Zero-point vibrational energy 356049.3 (Joules/Mol) 85.09782 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.36 166.44 211.65 340.56 389.66 (Kelvin) 426.67 490.79 505.57 620.31 641.19 674.25 803.27 832.30 925.77 995.93 1068.84 1148.72 1195.62 1241.33 1267.99 1298.27 1365.58 1397.91 1416.98 1508.12 1536.60 1560.58 1588.48 1627.81 1655.26 1664.44 1726.47 1779.45 1792.61 1820.26 1825.23 1831.37 1861.95 1948.28 2144.06 2204.71 2357.88 2373.91 3817.05 3820.48 3913.48 3934.01 3952.94 3959.66 3967.84 3980.75 Zero-point correction= 0.135612 (Hartree/Particle) Thermal correction to Energy= 0.145001 Thermal correction to Enthalpy= 0.145945 Thermal correction to Gibbs Free Energy= 0.100423 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066033 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021455 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.810 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.579 24.338 Vibration 1 0.595 1.979 4.977 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.643982D-46 -46.191126 -106.358999 Total V=0 0.153439D+17 16.185937 37.269497 Vib (Bot) 0.843709D-60 -60.073807 -138.325053 Vib (Bot) 1 0.448363D+01 0.651629 1.500432 Vib (Bot) 2 0.176832D+01 0.247561 0.570030 Vib (Bot) 3 0.137953D+01 0.139732 0.321746 Vib (Bot) 4 0.829638D+00 -0.081111 -0.186765 Vib (Bot) 5 0.713302D+00 -0.146727 -0.337851 Vib (Bot) 6 0.642528D+00 -0.192108 -0.442345 Vib (Bot) 7 0.543958D+00 -0.264435 -0.608883 Vib (Bot) 8 0.524580D+00 -0.280188 -0.645157 Vib (Bot) 9 0.403779D+00 -0.393856 -0.906887 Vib (Bot) 10 0.386158D+00 -0.413234 -0.951508 Vib (Bot) 11 0.360349D+00 -0.443277 -1.020682 Vib (Bot) 12 0.278844D+00 -0.554639 -1.277105 Vib (Bot) 13 0.263818D+00 -0.578695 -1.332494 Vib (V=0) 0.201028D+03 2.303256 5.303442 Vib (V=0) 1 0.501142D+01 0.699961 1.611719 Vib (V=0) 2 0.233765D+01 0.368780 0.849146 Vib (V=0) 3 0.196735D+01 0.293881 0.676687 Vib (V=0) 4 0.146866D+01 0.166921 0.384350 Vib (V=0) 5 0.137109D+01 0.137066 0.315607 Vib (V=0) 6 0.131415D+01 0.118645 0.273191 Vib (V=0) 7 0.123884D+01 0.093017 0.214179 Vib (V=0) 8 0.122470D+01 0.088028 0.202693 Vib (V=0) 9 0.114268D+01 0.057925 0.133377 Vib (V=0) 10 0.113176D+01 0.053754 0.123772 Vib (V=0) 11 0.111632D+01 0.047789 0.110038 Vib (V=0) 12 0.107250D+01 0.030396 0.069990 Vib (V=0) 13 0.106533D+01 0.027485 0.063286 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891593D+06 5.950167 13.700765 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007432 -0.000020770 -0.000001944 2 6 -0.000023267 -0.000008515 0.000000195 3 6 0.000016742 0.000002897 0.000000431 4 6 0.000018472 -0.000005419 0.000004719 5 6 -0.000023719 0.000006309 -0.000000424 6 6 -0.000003655 0.000021221 0.000001090 7 1 0.000002815 -0.000001436 0.000002069 8 1 -0.000003494 0.000000954 0.000001838 9 1 0.000003183 -0.000001993 -0.000003324 10 6 -0.000012745 -0.000008823 0.000002837 11 6 -0.000005828 0.000000863 -0.000014920 12 1 0.000001770 0.000003238 -0.000002015 13 1 -0.000002138 -0.000002473 -0.000000680 14 1 0.000004737 0.000001420 0.000008708 15 16 0.000015717 0.000008241 0.000009655 16 8 0.000008007 0.000002925 0.000004815 17 8 -0.000011529 0.000000077 -0.000012519 18 1 0.000002100 0.000001297 0.000000007 19 1 0.000005400 -0.000000014 -0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023719 RMS 0.000008759 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025210 RMS 0.000005051 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 --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04167 0.04468 Eigenvalues --- 0.06090 0.07070 0.08310 0.08369 0.08939 Eigenvalues --- 0.09100 0.10927 0.11037 0.11094 0.11840 Eigenvalues --- 0.14166 0.14528 0.15188 0.15632 0.16198 Eigenvalues --- 0.16385 0.19373 0.21234 0.24582 0.25088 Eigenvalues --- 0.25231 0.25795 0.26356 0.26461 0.27383 Eigenvalues --- 0.27934 0.28123 0.33877 0.38441 0.40295 Eigenvalues --- 0.48158 0.49193 0.52698 0.53126 0.53611 Eigenvalues --- 0.68716 Angle between quadratic step and forces= 69.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010478 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 2.63730 0.00000 0.00000 -0.00005 -0.00005 2.63724 R2 2.64461 0.00002 0.00000 0.00008 0.00008 2.64469 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65582 0.00002 0.00000 0.00008 0.00008 2.65590 R5 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R6 2.66181 0.00001 0.00000 -0.00003 -0.00003 2.66178 R7 2.80360 0.00000 0.00000 -0.00001 -0.00001 2.80359 R8 2.64710 0.00003 0.00000 0.00009 0.00009 2.64719 R9 2.83888 0.00001 0.00000 0.00000 0.00000 2.83888 R10 2.63830 0.00000 0.00000 -0.00005 -0.00005 2.63825 R11 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.08985 0.00000 0.00000 0.00000 0.00000 2.08984 R14 3.47978 0.00001 0.00000 0.00007 0.00007 3.47985 R15 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 R16 2.09196 0.00001 0.00000 0.00005 0.00005 2.09201 R17 2.70756 0.00000 0.00000 -0.00001 -0.00001 2.70755 R18 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 R19 3.17316 0.00000 0.00000 -0.00002 -0.00002 3.17314 R20 2.76842 -0.00002 0.00000 -0.00004 -0.00004 2.76838 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09219 0.00000 0.00000 0.00005 0.00005 2.09224 A3 2.09285 0.00000 0.00000 -0.00005 -0.00005 2.09280 A4 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A5 2.08983 0.00000 0.00000 0.00004 0.00004 2.08987 A6 2.09373 0.00000 0.00000 -0.00005 -0.00005 2.09368 A7 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A8 2.09661 0.00001 0.00000 -0.00001 -0.00001 2.09660 A9 2.10389 0.00000 0.00000 0.00002 0.00002 2.10391 A10 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A11 2.08051 0.00000 0.00000 0.00006 0.00006 2.08057 A12 2.10690 0.00000 0.00000 -0.00006 -0.00006 2.10684 A13 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A14 2.09339 0.00000 0.00000 -0.00004 -0.00004 2.09334 A15 2.09137 0.00000 0.00000 0.00004 0.00004 2.09141 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09533 0.00000 0.00000 -0.00005 -0.00005 2.09528 A18 2.09518 0.00000 0.00000 0.00006 0.00006 2.09523 A19 1.96180 0.00000 0.00000 0.00005 0.00005 1.96184 A20 1.98117 0.00000 0.00000 0.00001 0.00001 1.98117 A21 1.91812 0.00000 0.00000 0.00004 0.00004 1.91816 A22 1.87180 0.00000 0.00000 -0.00001 -0.00001 1.87180 A23 1.82831 0.00000 0.00000 -0.00002 -0.00002 1.82830 A24 1.89519 -0.00001 0.00000 -0.00008 -0.00008 1.89511 A25 1.96478 0.00000 0.00000 -0.00002 -0.00002 1.96476 A26 1.90096 0.00000 0.00000 0.00009 0.00009 1.90105 A27 1.97786 0.00000 0.00000 0.00001 0.00001 1.97787 A28 1.91534 0.00000 0.00000 -0.00004 -0.00004 1.91530 A29 1.90226 0.00000 0.00000 -0.00002 -0.00002 1.90223 A30 1.79468 0.00000 0.00000 -0.00002 -0.00002 1.79466 A31 1.77641 0.00000 0.00000 0.00004 0.00004 1.77646 A32 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A33 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A34 2.08408 0.00000 0.00000 0.00006 0.00006 2.08414 D1 0.00430 0.00000 0.00000 0.00006 0.00006 0.00436 D2 3.13712 0.00000 0.00000 0.00012 0.00012 3.13724 D3 -3.13583 0.00000 0.00000 0.00009 0.00009 -3.13574 D4 -0.00301 0.00000 0.00000 0.00015 0.00015 -0.00286 D5 0.01089 0.00000 0.00000 -0.00001 -0.00001 0.01087 D6 -3.13662 0.00000 0.00000 -0.00003 -0.00003 -3.13665 D7 -3.13217 0.00000 0.00000 -0.00004 -0.00004 -3.13221 D8 0.00351 0.00000 0.00000 -0.00006 -0.00006 0.00345 D9 -0.01694 0.00000 0.00000 -0.00006 -0.00006 -0.01700 D10 3.09365 0.00000 0.00000 -0.00009 -0.00009 3.09356 D11 3.13344 0.00000 0.00000 -0.00012 -0.00012 3.13333 D12 -0.03915 0.00000 0.00000 -0.00014 -0.00014 -0.03930 D13 0.01456 0.00000 0.00000 0.00000 0.00000 0.01456 D14 -3.08801 0.00000 0.00000 -0.00004 -0.00004 -3.08805 D15 -3.09590 0.00000 0.00000 0.00003 0.00003 -3.09587 D16 0.08472 0.00000 0.00000 -0.00002 -0.00002 0.08471 D17 0.33658 0.00000 0.00000 0.00010 0.00010 0.33669 D18 2.46489 0.00000 0.00000 0.00014 0.00014 2.46502 D19 -1.69225 0.00000 0.00000 0.00007 0.00007 -1.69218 D20 -2.83640 0.00000 0.00000 0.00008 0.00008 -2.83632 D21 -0.70810 0.00000 0.00000 0.00011 0.00011 -0.70799 D22 1.41795 0.00000 0.00000 0.00004 0.00004 1.41800 D23 0.00046 0.00000 0.00000 0.00005 0.00005 0.00051 D24 -3.13894 0.00000 0.00000 0.00008 0.00008 -3.13886 D25 3.10242 0.00000 0.00000 0.00010 0.00010 3.10252 D26 -0.03698 0.00000 0.00000 0.00013 0.00013 -0.03685 D27 -1.28828 0.00000 0.00000 -0.00014 -0.00014 -1.28842 D28 0.84011 0.00000 0.00000 -0.00014 -0.00014 0.83997 D29 2.82607 0.00000 0.00000 -0.00010 -0.00010 2.82597 D30 1.89261 0.00000 0.00000 -0.00019 -0.00019 1.89243 D31 -2.26218 0.00000 0.00000 -0.00019 -0.00019 -2.26237 D32 -0.27622 0.00000 0.00000 -0.00015 -0.00015 -0.27637 D33 -0.01324 0.00000 0.00000 -0.00005 -0.00005 -0.01328 D34 3.13427 0.00000 0.00000 -0.00003 -0.00003 3.13424 D35 3.12616 0.00000 0.00000 -0.00007 -0.00007 3.12609 D36 -0.00951 0.00000 0.00000 -0.00006 -0.00006 -0.00957 D37 0.41588 0.00000 0.00000 -0.00001 -0.00001 0.41588 D38 2.39850 0.00000 0.00000 0.00001 0.00001 2.39850 D39 2.59350 0.00000 0.00000 0.00005 0.00005 2.59355 D40 -1.70708 0.00000 0.00000 0.00007 0.00007 -1.70701 D41 -1.72289 0.00000 0.00000 -0.00001 -0.00001 -1.72290 D42 0.25972 0.00000 0.00000 0.00001 0.00001 0.25973 D43 -1.10396 0.00000 0.00000 0.00027 0.00027 -1.10369 D44 1.05413 0.00000 0.00000 0.00027 0.00027 1.05441 D45 3.07642 0.00000 0.00000 0.00022 0.00022 3.07664 D46 0.46584 0.00000 0.00000 -0.00017 -0.00017 0.46567 D47 -1.43317 0.00000 0.00000 -0.00019 -0.00019 -1.43336 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000334 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-7.622217D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1059 -DE/DX = 0.0 ! ! R14 R(10,15) 1.8414 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1129 -DE/DX = 0.0 ! ! R16 R(11,14) 1.107 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1088 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6792 -DE/DX = 0.0 ! ! R20 R(15,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2149 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8736 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9115 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2978 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7382 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.962 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3052 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1269 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5438 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0405 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2046 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7165 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2311 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9422 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8266 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9005 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0538 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0448 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.4028 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.5125 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.9 -DE/DX = 0.0 ! ! A22 A(7,10,15) 107.2465 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.7547 -DE/DX = 0.0 ! ! A24 A(15,10,19) 108.5863 -DE/DX = 0.0 ! ! A25 A(4,11,14) 112.5738 -DE/DX = 0.0 ! ! A26 A(4,11,16) 108.917 -DE/DX = 0.0 ! ! A27 A(4,11,18) 113.3231 -DE/DX = 0.0 ! ! A28 A(14,11,16) 109.7409 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.9913 -DE/DX = 0.0 ! ! A30 A(16,11,18) 102.8278 -DE/DX = 0.0 ! ! A31 A(10,15,16) 101.781 -DE/DX = 0.0 ! ! A32 A(10,15,17) 103.24 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.5521 -DE/DX = 0.0 ! ! A34 A(11,16,15) 119.409 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2461 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.7437 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.6701 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1725 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7152 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4602 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2009 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9705 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.2531 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.533 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.2433 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8339 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -176.9297 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -177.3821 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8542 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 19.2849 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 141.2276 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -96.9588 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -162.5137 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -40.571 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 81.2426 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0263 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.848 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.7557 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.1186 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -73.8131 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 48.1349 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 161.9219 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 108.4387 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -129.6133 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -15.8263 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7586 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.5803 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.116 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.5451 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) 23.8284 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) 137.4236 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 148.5964 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) -97.8084 -DE/DX = 0.0 ! ! D41 D(19,10,15,16) -98.7141 -DE/DX = 0.0 ! ! D42 D(19,10,15,17) 14.8811 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) -63.2522 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) 60.3972 -DE/DX = 0.0 ! ! D45 D(18,11,16,15) 176.2657 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) 26.6905 -DE/DX = 0.0 ! ! 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42,-0.00000472,0.00002372,-0.00000631,0.00000042,0.00000366,-0.0000212 2,-0.00000109,-0.00000281,0.00000144,-0.00000207,0.00000349,-0.0000009 5,-0.00000184,-0.00000318,0.00000199,0.00000332,0.00001275,0.00000882, -0.00000284,0.00000583,-0.00000086,0.00001492,-0.00000177,-0.00000324, 0.00000202,0.00000214,0.00000247,0.00000068,-0.00000474,-0.00000142,-0 .00000871,-0.00001572,-0.00000824,-0.00000965,-0.00000801,-0.00000293, -0.00000482,0.00001153,-0.00000008,0.00001252,-0.00000210,-0.00000130, 0.,-0.00000540,0.00000001,0.00000054|||@ IT WAS AN ACT OF DESPARATION. FOR SIX YEARS I HAD STRUGGLED WITH THE BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST, EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS. -- MAX PLANCK, 1931 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 15:36:17 2018.