Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7452. 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 07-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Produc t Opt EXO.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 -2.99832 -1.05561 -0.16247 C -1.71029 -1.55618 0.03558 C -0.63465 -0.67664 0.24059 C -0.86574 0.71342 0.23141 C -2.16012 1.20747 0.02906 C -3.22582 0.32518 -0.16163 H -3.82919 -1.74274 -0.31773 H -1.54209 -2.63142 0.03676 H -2.33704 2.2824 0.01684 H -4.23189 0.71162 -0.31455 O 1.32456 1.25995 -0.54692 S 2.01547 -0.27022 -0.45225 O 3.15634 -0.24201 0.46463 C 0.30523 1.64231 0.38436 H 0.08057 2.68662 0.08743 H 0.71784 1.64042 1.41132 C 0.73113 -1.19751 0.48915 H 0.97276 -1.14814 1.57348 H 0.83453 -2.26684 0.22811 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(1,7) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4045 estimate D2E/DX2 ! ! R5 R(2,8) 1.0883 estimate D2E/DX2 ! ! R6 R(3,4) 1.4092 estimate D2E/DX2 ! ! R7 R(3,17) 1.4827 estimate D2E/DX2 ! ! R8 R(4,5) 1.4002 estimate D2E/DX2 ! ! R9 R(4,14) 1.5025 estimate D2E/DX2 ! ! R10 R(5,6) 1.3966 estimate D2E/DX2 ! ! R11 R(5,9) 1.0895 estimate D2E/DX2 ! ! R12 R(6,10) 1.0885 estimate D2E/DX2 ! ! R13 R(11,12) 1.6816 estimate D2E/DX2 ! ! R14 R(11,14) 1.4327 estimate D2E/DX2 ! ! R15 R(12,13) 1.4639 estimate D2E/DX2 ! ! R16 R(12,17) 1.8427 estimate D2E/DX2 ! ! R17 R(14,15) 1.1087 estimate D2E/DX2 ! ! R18 R(14,16) 1.1068 estimate D2E/DX2 ! ! R19 R(17,18) 1.112 estimate D2E/DX2 ! ! R20 R(17,19) 1.1056 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.246 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.8541 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.8999 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.184 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.8024 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0125 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.4192 estimate D2E/DX2 ! ! A8 A(2,3,17) 120.6593 estimate D2E/DX2 ! ! A9 A(4,3,17) 119.9127 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0403 estimate D2E/DX2 ! ! A11 A(3,4,14) 118.7764 estimate D2E/DX2 ! ! A12 A(5,4,14) 121.1343 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.1482 estimate D2E/DX2 ! ! A14 A(4,5,9) 119.9931 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.8584 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9579 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.0305 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.0109 estimate D2E/DX2 ! ! A19 A(12,11,14) 119.9073 estimate D2E/DX2 ! ! A20 A(11,12,13) 109.7505 estimate D2E/DX2 ! ! A21 A(11,12,17) 101.5541 estimate D2E/DX2 ! ! A22 A(13,12,17) 103.4678 estimate D2E/DX2 ! ! A23 A(4,14,11) 108.8648 estimate D2E/DX2 ! ! A24 A(4,14,15) 113.3999 estimate D2E/DX2 ! ! A25 A(4,14,16) 112.5795 estimate D2E/DX2 ! ! A26 A(11,14,15) 102.7954 estimate D2E/DX2 ! ! A27 A(11,14,16) 109.722 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.006 estimate D2E/DX2 ! ! A29 A(3,17,12) 112.3084 estimate D2E/DX2 ! ! A30 A(3,17,18) 110.3666 estimate D2E/DX2 ! ! A31 A(3,17,19) 112.7274 estimate D2E/DX2 ! ! A32 A(12,17,18) 108.9268 estimate D2E/DX2 ! ! A33 A(12,17,19) 107.5116 estimate D2E/DX2 ! ! A34 A(18,17,19) 104.6468 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.1703 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.8024 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.8008 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.1686 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.4249 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.8854 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.6041 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 0.0856 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.6143 estimate D2E/DX2 ! ! D10 D(1,2,3,17) 178.3052 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 179.7543 estimate D2E/DX2 ! ! D12 D(8,2,3,17) -1.3261 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.4691 estimate D2E/DX2 ! ! D14 D(2,3,4,14) -177.0154 estimate D2E/DX2 ! ! D15 D(17,3,4,5) -178.4587 estimate D2E/DX2 ! ! D16 D(17,3,4,14) 4.0569 estimate D2E/DX2 ! ! D17 D(2,3,17,12) 136.8672 estimate D2E/DX2 ! ! D18 D(2,3,17,18) -101.3771 estimate D2E/DX2 ! ! D19 D(2,3,17,19) 15.2336 estimate D2E/DX2 ! ! D20 D(4,3,17,12) -44.2186 estimate D2E/DX2 ! ! D21 D(4,3,17,18) 77.5371 estimate D2E/DX2 ! ! D22 D(4,3,17,19) -165.8522 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.1211 estimate D2E/DX2 ! ! D24 D(3,4,5,9) -179.6755 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 177.5451 estimate D2E/DX2 ! ! D26 D(14,4,5,9) -2.2515 estimate D2E/DX2 ! ! D27 D(3,4,14,11) 50.16 estimate D2E/DX2 ! ! D28 D(3,4,14,15) 163.9181 estimate D2E/DX2 ! ! D29 D(3,4,14,16) -71.7311 estimate D2E/DX2 ! ! D30 D(5,4,14,11) -127.2959 estimate D2E/DX2 ! ! D31 D(5,4,14,15) -13.5378 estimate D2E/DX2 ! ! D32 D(5,4,14,16) 110.8131 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.5695 estimate D2E/DX2 ! ! D34 D(4,5,6,10) 179.7407 estimate D2E/DX2 ! ! D35 D(9,5,6,1) 179.2274 estimate D2E/DX2 ! ! D36 D(9,5,6,10) -0.4624 estimate D2E/DX2 ! ! D37 D(14,11,12,13) -88.1542 estimate D2E/DX2 ! ! D38 D(14,11,12,17) 20.8705 estimate D2E/DX2 ! ! D39 D(12,11,14,4) -60.9868 estimate D2E/DX2 ! ! D40 D(12,11,14,15) 178.484 estimate D2E/DX2 ! ! D41 D(12,11,14,16) 62.6232 estimate D2E/DX2 ! ! D42 D(11,12,17,3) 30.1733 estimate D2E/DX2 ! ! D43 D(11,12,17,18) -92.3997 estimate D2E/DX2 ! ! D44 D(11,12,17,19) 154.7394 estimate D2E/DX2 ! ! D45 D(13,12,17,3) 143.9784 estimate D2E/DX2 ! ! D46 D(13,12,17,18) 21.4053 estimate D2E/DX2 ! ! D47 D(13,12,17,19) -91.4556 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 -2.998322 -1.055610 -0.162469 2 6 0 -1.710285 -1.556180 0.035583 3 6 0 -0.634648 -0.676642 0.240593 4 6 0 -0.865737 0.713420 0.231414 5 6 0 -2.160118 1.207471 0.029063 6 6 0 -3.225822 0.325181 -0.161634 7 1 0 -3.829194 -1.742739 -0.317733 8 1 0 -1.542092 -2.631416 0.036760 9 1 0 -2.337043 2.282399 0.016840 10 1 0 -4.231891 0.711623 -0.314545 11 8 0 1.324559 1.259947 -0.546918 12 16 0 2.015475 -0.270219 -0.452254 13 8 0 3.156337 -0.242006 0.464626 14 6 0 0.305228 1.642312 0.384363 15 1 0 0.080565 2.686618 0.087427 16 1 0 0.717844 1.640424 1.411321 17 6 0 0.731128 -1.197510 0.489154 18 1 0 0.972764 -1.148137 1.573477 19 1 0 0.834533 -2.266835 0.228105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396007 0.000000 3 C 2.427556 1.404497 0.000000 4 C 2.798666 2.429546 1.409170 0.000000 5 C 2.420910 2.800028 2.433451 1.400162 0.000000 6 C 1.399407 2.423895 2.807066 2.423885 1.396612 7 H 1.089312 2.156249 3.413710 3.887976 3.407319 8 H 2.154869 1.088312 2.164750 3.418080 3.888325 9 H 3.407601 3.889456 3.421131 2.161592 1.089460 10 H 2.160540 3.409401 3.895589 3.410142 2.157817 11 O 4.919035 4.180928 2.865143 2.387863 3.532348 12 S 5.083205 3.971520 2.769182 3.120309 4.455425 13 O 6.239794 5.059164 3.822390 4.140568 5.527693 14 C 4.300145 3.796616 2.506309 1.502462 2.528489 15 H 4.852449 4.605558 3.441876 2.193110 2.685506 16 H 4.853381 4.243435 2.927223 2.181570 3.221917 17 C 3.788607 2.508958 1.482710 2.503610 3.788789 18 H 4.334927 3.119354 2.140715 2.940512 4.212963 19 H 4.038613 2.649187 2.165032 3.431159 4.591117 6 7 8 9 10 6 C 0.000000 7 H 2.159796 0.000000 8 H 3.408192 2.479163 0.000000 9 H 2.156962 4.305832 4.977743 0.000000 10 H 1.088528 2.487181 4.305153 2.483466 0.000000 11 O 4.661352 5.969072 4.868375 3.843249 5.588273 12 S 5.283006 6.028811 4.297752 5.067575 6.325548 13 O 6.437846 7.187623 5.288439 6.062207 7.490155 14 C 3.808052 5.389337 4.668851 2.743425 4.684026 15 H 4.070702 5.921957 5.560312 2.452184 4.760196 16 H 4.444834 5.925451 5.024475 3.418924 5.323642 17 C 4.289472 4.663140 2.725486 4.663316 5.377944 18 H 4.775919 5.195096 3.299412 5.014630 5.840528 19 H 4.832900 4.724719 2.412028 5.549690 5.902062 11 12 13 14 15 11 O 0.000000 12 S 1.681587 0.000000 13 O 2.575751 1.463909 0.000000 14 C 1.432663 2.698638 3.418467 0.000000 15 H 1.996323 3.574635 4.263741 1.108702 0.000000 16 H 2.085082 2.967712 3.222735 1.106751 1.803702 17 C 2.732160 1.842733 2.606766 2.873493 3.958670 18 H 3.227802 2.441633 2.611248 3.105834 4.208291 19 H 3.644033 2.417434 3.089765 3.947912 5.012480 16 17 18 19 16 H 0.000000 17 C 2.984030 0.000000 18 H 2.804880 1.112017 0.000000 19 H 4.084151 1.105575 1.755169 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 -2.980867 -0.948014 -0.189228 2 6 0 -1.708892 -1.497506 -0.019015 3 6 0 -0.603045 -0.661665 0.206998 4 6 0 -0.787633 0.734786 0.247164 5 6 0 -2.066196 1.278124 0.072485 6 6 0 -3.162107 0.438713 -0.139400 7 1 0 -3.835311 -1.601487 -0.360981 8 1 0 -1.576705 -2.577130 -0.055917 9 1 0 -2.207200 2.358109 0.098409 10 1 0 -4.155769 0.863311 -0.270722 11 8 0 1.414101 1.234862 -0.530127 12 16 0 2.054176 -0.319709 -0.493439 13 8 0 3.201841 -0.360856 0.414417 14 6 0 0.414765 1.618555 0.422045 15 1 0 0.223002 2.679323 0.162781 16 1 0 0.834387 1.567691 1.444898 17 6 0 0.746305 -1.235744 0.426354 18 1 0 0.997168 -1.231712 1.509698 19 1 0 0.812074 -2.298302 0.128124 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4186826 0.6905423 0.5684730 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 341.0668023906 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) = -0.788716945697E-01 A.U. after 21 cycles NFock= 20 Conv=0.84D-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 4.110840 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 4.102340 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123439 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167081 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853986 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846068 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850885 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848979 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.562142 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779398 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.699622 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.018032 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845718 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.863598 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.611403 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.792090 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.810690 Mulliken charges: 1 1 C -0.110840 2 C -0.206678 3 C 0.092989 4 C -0.102340 5 C -0.123439 6 C -0.167081 7 H 0.146014 8 H 0.153932 9 H 0.149115 10 H 0.151021 11 O -0.562142 12 S 1.220602 13 O -0.699622 14 C -0.018032 15 H 0.154282 16 H 0.136402 17 C -0.611403 18 H 0.207910 19 H 0.189310 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 -0.102340 5 C 0.025676 6 C -0.016060 11 O -0.562142 12 S 1.220602 13 O -0.699622 14 C 0.272652 17 C -0.214182 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0868 Y= -0.8266 Z= -0.6331 Tot= 4.2174 N-N= 3.410668023906D+02 E-N=-6.103378548988D+02 KE=-3.436847867917D+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 -0.000012481 0.000021507 0.000066486 2 6 -0.000049326 0.000018176 -0.000052179 3 6 -0.000000817 -0.000015918 -0.000086436 4 6 -0.000012737 -0.000009627 -0.000041904 5 6 0.000018737 -0.000011372 0.000078062 6 6 -0.000015037 0.000018602 0.000131497 7 1 0.000001317 0.000003981 0.000009324 8 1 -0.000007399 0.000006529 -0.000008945 9 1 0.000005296 -0.000005400 0.000010938 10 1 0.000014760 -0.000003717 0.000021567 11 8 0.000003576 -0.000076117 -0.000146469 12 16 0.000259694 0.000007531 0.000170462 13 8 -0.000231090 0.000128484 0.000185318 14 6 0.000015741 -0.000021178 -0.000098258 15 1 0.000001384 -0.000003636 -0.000010390 16 1 0.000002886 0.000001236 -0.000011592 17 6 0.000020632 -0.000080830 -0.000142516 18 1 -0.000011003 -0.000020189 -0.000057025 19 1 -0.000004133 0.000041939 -0.000017940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259694 RMS 0.000074656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319868 RMS 0.000098913 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 0.39019 0.40295 Eigenvalues --- 0.41554 0.44307 0.45352 0.45854 0.46128 Eigenvalues --- 0.89987 RFO step: Lambda=-4.11493386D-05 EMin= 7.99293393D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01062537 RMS(Int)= 0.00007006 Iteration 2 RMS(Cart)= 0.00008543 RMS(Int)= 0.00001062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001062 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 -0.00017 -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 2.64592 -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 3.17774 -0.00007 0.00000 -0.00047 -0.00047 3.17727 R14 2.70734 0.00000 0.00000 -0.00022 -0.00022 2.70712 R15 2.76639 -0.00006 0.00000 -0.00007 -0.00007 2.76632 R16 3.48226 -0.00007 0.00000 -0.00008 -0.00009 3.48217 R17 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 R18 2.09146 -0.00001 0.00000 -0.00003 -0.00003 2.09143 R19 2.10141 -0.00006 0.00000 -0.00018 -0.00018 2.10123 R20 2.08923 -0.00004 0.00000 -0.00011 -0.00011 2.08912 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 2.09461 0.00002 0.00000 -0.00014 -0.00014 2.09448 A7 2.08426 -0.00002 0.00000 -0.00055 -0.00055 2.08371 A8 2.10590 0.00020 0.00000 -0.00078 -0.00077 2.10513 A9 2.09287 -0.00018 0.00000 0.00122 0.00119 2.09406 A10 2.09510 0.00003 0.00000 0.00008 0.00009 2.09519 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 2.09427 -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 2.09278 -0.00024 0.00000 -0.00130 -0.00134 2.09143 A20 1.91551 -0.00007 0.00000 -0.00208 -0.00207 1.91344 A21 1.77245 0.00009 0.00000 0.00074 0.00068 1.77314 A22 1.80585 -0.00020 0.00000 -0.00148 -0.00147 1.80438 A23 1.90005 0.00028 0.00000 0.00156 0.00154 1.90159 A24 1.97920 -0.00004 0.00000 -0.00041 -0.00040 1.97880 A25 1.96488 -0.00007 0.00000 -0.00021 -0.00022 1.96467 A26 1.79412 -0.00001 0.00000 0.00042 0.00043 1.79455 A27 1.91501 -0.00017 0.00000 -0.00112 -0.00112 1.91389 A28 1.90251 0.00002 0.00000 -0.00021 -0.00021 1.90230 A29 1.96015 0.00022 0.00000 0.00345 0.00341 1.96356 A30 1.92626 -0.00018 0.00000 -0.00175 -0.00174 1.92452 A31 1.96746 0.00006 0.00000 0.00021 0.00021 1.96768 A32 1.90113 -0.00014 0.00000 -0.00203 -0.00202 1.89911 A33 1.87643 -0.00001 0.00000 0.00037 0.00039 1.87682 A34 1.82643 0.00003 0.00000 -0.00058 -0.00058 1.82585 D1 0.00297 0.00004 0.00000 0.00174 0.00174 0.00471 D2 3.13814 -0.00005 0.00000 -0.00294 -0.00293 3.13521 D3 -3.13812 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 0.00930 D6 -3.13959 0.00001 0.00000 0.00067 0.00067 -3.13892 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 3.11201 -0.00019 0.00000 -0.01084 -0.01083 3.10118 D11 3.13730 0.00000 0.00000 0.00046 0.00046 3.13776 D12 -0.02315 -0.00010 0.00000 -0.00615 -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 -3.08835 D15 -3.11469 0.00016 0.00000 0.00972 0.00972 -3.10497 D16 0.07081 0.00012 0.00000 0.00773 0.00773 0.07854 D17 2.38878 0.00024 0.00000 0.01310 0.01311 2.40190 D18 -1.76936 0.00009 0.00000 0.01163 0.01163 -1.75773 D19 0.26588 0.00004 0.00000 0.00989 0.00989 0.27577 D20 -0.77176 0.00014 0.00000 0.00643 0.00645 -0.76531 D21 1.35328 -0.00001 0.00000 0.00496 0.00496 1.35824 D22 -2.89467 -0.00006 0.00000 0.00322 0.00323 -2.89144 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 0.87546 -0.00012 0.00000 -0.00941 -0.00942 0.86604 D28 2.86091 0.00001 0.00000 -0.00815 -0.00816 2.85275 D29 -1.25194 -0.00005 0.00000 -0.00894 -0.00894 -1.26088 D30 -2.22173 -0.00016 0.00000 -0.01146 -0.01146 -2.23319 D31 -0.23628 -0.00003 0.00000 -0.01020 -0.01020 -0.24648 D32 1.93405 -0.00009 0.00000 -0.01099 -0.01098 1.92307 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 3.12728 D36 -0.00807 0.00001 0.00000 0.00039 0.00039 -0.00768 D37 -1.53858 0.00032 0.00000 0.01863 0.01863 -1.51995 D38 0.36426 0.00011 0.00000 0.01660 0.01660 0.38086 D39 -1.06442 0.00002 0.00000 -0.00585 -0.00583 -1.07026 D40 3.11513 -0.00005 0.00000 -0.00633 -0.00632 3.10882 D41 1.09298 0.00000 0.00000 -0.00582 -0.00582 1.08716 D42 0.52662 -0.00021 0.00000 -0.01702 -0.01702 0.50960 D43 -1.61268 -0.00003 0.00000 -0.01566 -0.01566 -1.62834 D44 2.70071 0.00001 0.00000 -0.01419 -0.01419 2.68652 D45 2.51290 -0.00031 0.00000 -0.01949 -0.01949 2.49340 D46 0.37359 -0.00013 0.00000 -0.01813 -0.01813 0.35546 D47 -1.59620 -0.00009 0.00000 -0.01666 -0.01666 -1.61286 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.063859 0.001800 NO RMS Displacement 0.010622 0.001200 NO Predicted change in Energy=-2.073090D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999289 -1.055046 -0.159668 2 6 0 -1.710016 -1.556140 0.028714 3 6 0 -0.633119 -0.677567 0.231845 4 6 0 -0.864100 0.712681 0.225396 5 6 0 -2.159541 1.207184 0.031440 6 6 0 -3.226816 0.325638 -0.153076 7 1 0 -3.831256 -1.741757 -0.310815 8 1 0 -1.542452 -2.631463 0.028162 9 1 0 -2.336374 2.282154 0.022946 10 1 0 -4.233870 0.712587 -0.297813 11 8 0 1.328514 1.256466 -0.551820 12 16 0 2.025626 -0.269437 -0.439746 13 8 0 3.148644 -0.229409 0.498419 14 6 0 0.306330 1.642706 0.374545 15 1 0 0.081166 2.685246 0.071845 16 1 0 0.717338 1.646766 1.402125 17 6 0 0.731387 -1.200917 0.483716 18 1 0 0.965631 -1.158852 1.569868 19 1 0 0.835477 -2.268738 0.217090 --------------------------------------------------------------------- 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 2.429363 1.409320 0.000000 5 C 2.420616 2.799650 2.433601 1.400115 0.000000 6 C 1.399322 2.423803 2.807464 2.423938 1.396512 7 H 1.089305 2.156245 3.413951 3.887904 3.407054 8 H 2.154703 1.088300 2.164736 3.417947 3.887933 9 H 3.407302 3.889069 3.421208 2.161439 1.089450 10 H 2.160509 3.409337 3.895956 3.410146 2.157747 11 O 4.922068 4.180961 2.864021 2.389000 3.536828 12 S 5.093662 3.978704 2.772459 3.123697 4.462965 13 O 6.237935 5.058400 3.817543 4.130882 5.518940 14 C 4.300043 3.797086 2.507308 1.502364 2.527434 15 H 4.851040 4.604297 3.441557 2.192742 2.684599 16 H 4.853071 4.246989 2.931862 2.181319 3.216900 17 C 3.788557 2.508716 1.482973 2.504828 3.789587 18 H 4.326970 3.113211 2.139613 2.942475 4.210890 19 H 4.039854 2.650059 2.165367 3.431835 4.592019 6 7 8 9 10 6 C 0.000000 7 H 2.159711 0.000000 8 H 3.407988 2.478933 0.000000 9 H 2.156809 4.305569 4.977345 0.000000 10 H 1.088501 2.487181 4.304958 2.483328 0.000000 11 O 4.666527 5.972491 4.867732 3.848869 5.594680 12 S 5.293812 6.040481 4.304566 5.074617 6.337650 13 O 6.432653 7.187562 5.291255 6.051400 7.484842 14 C 3.807384 5.389241 4.669742 2.741605 4.683012 15 H 4.069531 5.920458 5.559266 2.451402 4.758946 16 H 4.440764 5.925028 5.029679 3.410427 5.317607 17 C 4.289901 4.662777 2.724763 4.664252 5.378295 18 H 4.769577 5.185255 3.291796 5.013654 5.833123 19 H 4.834257 4.725969 2.412842 5.550580 5.903533 11 12 13 14 15 11 O 0.000000 12 S 1.681340 0.000000 13 O 2.573654 1.463873 0.000000 14 C 1.432548 2.697284 3.405717 0.000000 15 H 1.996559 3.573905 4.252834 1.108700 0.000000 16 H 2.084172 2.962421 3.201244 1.106736 1.803552 17 C 2.732696 1.842686 2.605221 2.877287 3.961652 18 H 3.235275 2.439918 2.603346 3.116440 4.219412 19 H 3.641616 2.417663 3.096571 3.950213 5.013186 16 17 18 19 16 H 0.000000 17 C 2.992152 0.000000 18 H 2.821573 1.111921 0.000000 19 H 4.092607 1.105516 1.754650 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 -2.984830 -0.944799 -0.183873 2 6 0 -1.711885 -1.495985 -0.026983 3 6 0 -0.603485 -0.662467 0.195629 4 6 0 -0.786457 0.734197 0.240739 5 6 0 -2.065845 1.279210 0.078112 6 6 0 -3.164557 0.441730 -0.126105 7 1 0 -3.841354 -1.596899 -0.350356 8 1 0 -1.581500 -2.575694 -0.067294 9 1 0 -2.205589 2.359205 0.109468 10 1 0 -4.158987 0.867726 -0.246402 11 8 0 1.416212 1.230236 -0.539979 12 16 0 2.061331 -0.321586 -0.489269 13 8 0 3.193812 -0.353380 0.437770 14 6 0 0.416684 1.617839 0.410233 15 1 0 0.224761 2.677586 0.146950 16 1 0 0.837209 1.571224 1.432901 17 6 0 0.744472 -1.240713 0.414380 18 1 0 0.990206 -1.245428 1.498797 19 1 0 0.809186 -2.301274 0.109115 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4215407 0.6898757 0.5680277 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 341.0683577814 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Product Opt EXO.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) = -0.789051140471E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-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 -0.000009267 -0.000026090 0.000019081 2 6 -0.000007380 -0.000000143 0.000252332 3 6 0.000008539 0.000091538 0.000119951 4 6 0.000136778 -0.000201395 -0.000143857 5 6 -0.000005598 0.000054743 0.000168251 6 6 -0.000042599 0.000008182 -0.000076458 7 1 0.000008248 -0.000003574 -0.000023872 8 1 0.000017754 -0.000002131 -0.000119446 9 1 0.000000382 0.000011775 -0.000030026 10 1 -0.000002687 -0.000001451 0.000040680 11 8 -0.000102009 -0.000148773 -0.000302576 12 16 -0.000026468 0.000045655 0.000127674 13 8 0.000063683 0.000056730 0.000245238 14 6 0.000082019 0.000020276 0.000043910 15 1 0.000016800 -0.000000195 -0.000047962 16 1 -0.000031116 0.000026037 0.000098631 17 6 -0.000050323 0.000024363 -0.000377530 18 1 -0.000014060 -0.000016151 0.000129261 19 1 -0.000042697 0.000060605 -0.000123281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377530 RMS 0.000106111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207574 RMS 0.000068646 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 1.8863D-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 --- 0.19205 0.22000 0.22203 0.22792 0.23174 Eigenvalues --- 0.23670 0.24661 0.31269 0.32504 0.32738 Eigenvalues --- 0.32954 0.33070 0.33511 0.34878 0.34892 Eigenvalues --- 0.34984 0.35010 0.36488 0.39017 0.40415 Eigenvalues --- 0.41667 0.44339 0.45370 0.45859 0.46142 Eigenvalues --- 0.90467 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.34049872D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.67082 -1.67082 Iteration 1 RMS(Cart)= 0.02667088 RMS(Int)= 0.00045950 Iteration 2 RMS(Cart)= 0.00054175 RMS(Int)= 0.00010947 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00010947 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 -0.00009 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 0.00029 -0.00001 2.63901 R11 2.05876 0.00001 -0.00003 0.00011 0.00008 2.05884 R12 2.05697 0.00000 -0.00009 0.00002 -0.00007 2.05690 R13 3.17727 -0.00008 -0.00078 -0.00090 -0.00169 3.17558 R14 2.70712 0.00005 -0.00036 -0.00003 -0.00034 2.70679 R15 2.76632 0.00021 -0.00011 0.00067 0.00056 2.76688 R16 3.48217 -0.00013 -0.00015 -0.00083 -0.00105 3.48113 R17 2.09514 0.00001 0.00000 0.00008 0.00008 2.09521 R18 2.09143 0.00008 -0.00005 0.00067 0.00063 2.09205 R19 2.10123 0.00012 -0.00030 0.00117 0.00086 2.10209 R20 2.08912 -0.00003 -0.00019 -0.00017 -0.00036 2.08877 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 2.09407 A7 2.08371 0.00005 -0.00092 -0.00010 -0.00099 2.08272 A8 2.10513 0.00003 -0.00128 -0.00242 -0.00352 2.10162 A9 2.09406 -0.00009 0.00199 0.00258 0.00430 2.09836 A10 2.09519 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 -0.00217 -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 2.09143 -0.00015 -0.00224 -0.00160 -0.00424 2.08719 A20 1.91344 0.00002 -0.00345 0.00002 -0.00331 1.91013 A21 1.77314 0.00003 0.00114 0.00114 0.00164 1.77478 A22 1.80438 -0.00007 -0.00246 0.00008 -0.00227 1.80211 A23 1.90159 0.00008 0.00257 -0.00050 0.00186 1.90345 A24 1.97880 -0.00001 -0.00067 -0.00084 -0.00140 1.97740 A25 1.96467 -0.00004 -0.00036 0.00043 0.00005 1.96472 A26 1.79455 -0.00002 0.00072 -0.00121 -0.00041 1.79414 A27 1.91389 0.00000 -0.00186 0.00208 0.00026 1.91416 A28 1.90230 0.00001 -0.00035 0.00002 -0.00035 1.90195 A29 1.96356 0.00017 0.00570 0.00480 0.01011 1.97367 A30 1.92452 -0.00015 -0.00291 -0.00169 -0.00449 1.92003 A31 1.96768 -0.00001 0.00036 -0.00225 -0.00180 1.96588 A32 1.89911 -0.00006 -0.00338 -0.00066 -0.00397 1.89514 A33 1.87682 -0.00004 0.00065 -0.00126 -0.00044 1.87638 A34 1.82585 0.00006 -0.00098 0.00078 -0.00025 1.82560 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 0.00478 -0.00488 -0.00009 -3.13535 D4 -0.00476 0.00003 -0.00303 0.00516 0.00213 -0.00262 D5 0.00930 0.00001 0.00314 0.00069 0.00384 0.01314 D6 -3.13892 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 -0.01397 3.08721 D11 3.13776 -0.00007 0.00077 -0.00877 -0.00802 3.12974 D12 -0.02929 -0.00007 -0.01027 -0.00596 -0.01620 -0.04550 D13 0.01132 0.00003 0.00524 0.00246 0.00772 0.01904 D14 -3.08835 0.00002 0.00192 0.00404 0.00599 -3.08237 D15 -3.10497 0.00003 0.01624 -0.00025 0.01600 -3.08897 D16 0.07854 0.00002 0.01292 0.00133 0.01427 0.09281 D17 2.40190 0.00011 0.02191 0.01146 0.03348 2.43538 D18 -1.75773 0.00005 0.01943 0.01272 0.03212 -1.72561 D19 0.27577 0.00003 0.01653 0.01120 0.02780 0.30357 D20 -0.76531 0.00011 0.01077 0.01424 0.02515 -0.74017 D21 1.35824 0.00005 0.00829 0.01550 0.02379 1.38203 D22 -2.89144 0.00003 0.00539 0.01398 0.01946 -2.87198 D23 0.00256 -0.00003 0.00074 -0.00466 -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 0.86604 -0.00004 -0.01573 -0.00623 -0.02202 0.84402 D28 2.85275 -0.00003 -0.01363 -0.00851 -0.02216 2.83059 D29 -1.26088 -0.00007 -0.01493 -0.00880 -0.02371 -1.28459 D30 -2.23319 -0.00006 -0.01915 -0.00467 -0.02386 -2.25705 D31 -0.24648 -0.00005 -0.01704 -0.00695 -0.02400 -0.27048 D32 1.92307 -0.00008 -0.01835 -0.00724 -0.02554 1.89753 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 3.12728 -0.00002 -0.00137 -0.00272 -0.00412 3.12317 D36 -0.00768 -0.00002 0.00065 -0.00392 -0.00328 -0.01096 D37 -1.51995 0.00020 0.03113 0.02099 0.05219 -1.46775 D38 0.38086 0.00015 0.02773 0.02160 0.04927 0.43013 D39 -1.07026 -0.00002 -0.00975 -0.00866 -0.01825 -1.08850 D40 3.10882 -0.00002 -0.01055 -0.00681 -0.01727 3.09154 D41 1.08716 -0.00002 -0.00972 -0.00710 -0.01678 1.07038 D42 0.50960 -0.00017 -0.02844 -0.02343 -0.05189 0.45772 D43 -1.62834 -0.00006 -0.02616 -0.02402 -0.05009 -1.67843 D44 2.68652 -0.00009 -0.02371 -0.02398 -0.04767 2.63885 D45 2.49340 -0.00016 -0.03257 -0.02298 -0.05563 2.43777 D46 0.35546 -0.00004 -0.03029 -0.02358 -0.05384 0.30163 D47 -1.61286 -0.00007 -0.02784 -0.02353 -0.05141 -1.66428 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.158053 0.001800 NO RMS Displacement 0.026646 0.001200 NO Predicted change in Energy=-3.861586D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.000769 -1.053662 -0.151539 2 6 0 -1.709604 -1.555718 0.020419 3 6 0 -0.629818 -0.679325 0.218169 4 6 0 -0.859844 0.711115 0.215894 5 6 0 -2.157689 1.206703 0.040736 6 6 0 -3.228039 0.326873 -0.133841 7 1 0 -3.834161 -1.739520 -0.298591 8 1 0 -1.542258 -2.631027 0.009143 9 1 0 -2.333732 2.281870 0.037067 10 1 0 -4.236727 0.714998 -0.262932 11 8 0 1.334385 1.245969 -0.566820 12 16 0 2.048623 -0.266732 -0.407143 13 8 0 3.125726 -0.195154 0.582057 14 6 0 0.309343 1.644508 0.350862 15 1 0 0.082102 2.681224 0.030104 16 1 0 0.718247 1.667406 1.379390 17 6 0 0.731863 -1.210426 0.469805 18 1 0 0.950994 -1.194847 1.560275 19 1 0 0.834639 -2.272155 0.180118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395972 0.000000 3 C 2.428625 1.404673 0.000000 4 C 2.798751 2.428752 1.409340 0.000000 5 C 2.420125 2.798601 2.433716 1.400247 0.000000 6 C 1.399229 2.423549 2.808397 2.424521 1.396505 7 H 1.089296 2.156221 3.414508 3.888041 3.406748 8 H 2.154334 1.088311 2.164573 3.417359 3.886892 9 H 3.406800 3.888045 3.421227 2.161388 1.089490 10 H 2.160592 3.409221 3.896842 3.410663 2.157865 11 O 4.924868 4.178537 2.860255 2.390262 3.544750 12 S 5.116733 3.996069 2.781240 3.131060 4.479360 13 O 6.229699 5.054403 3.804071 4.103678 5.492970 14 C 4.299927 3.798261 2.509947 1.502144 2.524698 15 H 4.846284 4.600216 3.440275 2.191600 2.681602 16 H 4.855825 4.257909 2.944972 2.181418 3.205503 17 C 3.787241 2.506380 1.483094 2.508052 3.791587 18 H 4.308907 3.095185 2.136816 2.952827 4.211930 19 H 4.037955 2.648010 2.164068 3.431101 4.590851 6 7 8 9 10 6 C 0.000000 7 H 2.159747 0.000000 8 H 3.407562 2.478367 0.000000 9 H 2.156619 4.305291 4.976321 0.000000 10 H 1.088465 2.487567 4.304657 2.483239 0.000000 11 O 4.674176 5.974860 4.861882 3.859126 5.604602 12 S 5.316974 6.065313 4.319445 5.088981 6.363191 13 O 6.415244 7.183358 5.296393 6.019830 7.466465 14 C 3.805807 5.389068 4.671766 2.736885 4.680542 15 H 4.065327 5.915077 5.555087 2.448629 4.754387 16 H 4.433967 5.928505 5.046184 3.390276 5.306229 17 C 4.290513 4.660359 2.720651 4.667041 5.378759 18 H 4.759199 5.162340 3.268780 5.019676 5.821000 19 H 4.833101 4.723405 2.409908 5.549611 5.902383 11 12 13 14 15 11 O 0.000000 12 S 1.680445 0.000000 13 O 2.570148 1.464170 0.000000 14 C 1.432371 2.693047 3.371917 0.000000 15 H 1.996119 3.570551 4.223962 1.108740 0.000000 16 H 2.084459 2.949998 3.146558 1.107067 1.803630 17 C 2.733405 1.842133 2.602683 2.888481 3.969946 18 H 3.260231 2.436580 2.585683 3.152195 4.256798 19 H 3.631096 2.416683 3.118424 3.955419 5.012463 16 17 18 19 16 H 0.000000 17 C 3.018186 0.000000 18 H 2.877391 1.112378 0.000000 19 H 4.119701 1.105328 1.754697 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 -2.992970 -0.936449 -0.172280 2 6 0 -1.719058 -1.491984 -0.040877 3 6 0 -0.604522 -0.664334 0.173393 4 6 0 -0.782494 0.732618 0.228988 5 6 0 -2.063369 1.282066 0.094244 6 6 0 -3.168264 0.449722 -0.097161 7 1 0 -3.853452 -1.584893 -0.332456 8 1 0 -1.592150 -2.571427 -0.096725 9 1 0 -2.199190 2.362277 0.135295 10 1 0 -4.163549 0.879425 -0.194732 11 8 0 1.418433 1.217047 -0.567631 12 16 0 2.077976 -0.325989 -0.478544 13 8 0 3.171420 -0.333161 0.495172 14 6 0 0.422577 1.616383 0.381309 15 1 0 0.229504 2.672610 0.104883 16 1 0 0.847120 1.583586 1.403211 17 6 0 0.739937 -1.254610 0.382134 18 1 0 0.975496 -1.290194 1.468702 19 1 0 0.798741 -2.307119 0.049694 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255138 0.6888838 0.5675370 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 341.0977618336 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Product Opt EXO.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) = -0.789508835878E-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 0.000013336 -0.000057197 -0.000023195 2 6 -0.000087809 -0.000115416 0.000035200 3 6 -0.000027248 0.000446668 0.000294266 4 6 0.000138812 -0.000371755 -0.000139578 5 6 -0.000098798 0.000023234 -0.000148116 6 6 0.000033606 0.000050444 -0.000077752 7 1 0.000007679 0.000001952 0.000011837 8 1 -0.000016160 -0.000027194 0.000038893 9 1 -0.000021642 -0.000003040 0.000042481 10 1 0.000004436 -0.000000085 0.000030204 11 8 -0.000130810 -0.000287664 -0.000330544 12 16 -0.000374229 0.000104290 -0.000036113 13 8 0.000402179 -0.000060902 0.000282635 14 6 0.000091530 0.000206316 0.000319148 15 1 0.000006965 0.000069286 -0.000019990 16 1 -0.000041039 -0.000009727 0.000025599 17 6 0.000117490 0.000088967 -0.000287312 18 1 -0.000018706 -0.000016499 0.000246057 19 1 0.000000407 -0.000041678 -0.000263720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446668 RMS 0.000164468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000483832 RMS 0.000087273 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 5.3238D-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 --- 0.02467 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 0.22854 0.23116 Eigenvalues --- 0.23765 0.24752 0.31314 0.32579 0.32750 Eigenvalues --- 0.32955 0.33104 0.33558 0.34878 0.34892 Eigenvalues --- 0.34984 0.35011 0.36576 0.38992 0.40426 Eigenvalues --- 0.41664 0.44435 0.45408 0.45868 0.46143 Eigenvalues --- 0.90832 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.95063640D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35720 -0.58940 0.23220 Iteration 1 RMS(Cart)= 0.01025144 RMS(Int)= 0.00007473 Iteration 2 RMS(Cart)= 0.00008288 RMS(Int)= 0.00003276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003276 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 3.17558 -0.00005 -0.00050 -0.00042 -0.00092 3.17466 R14 2.70679 0.00016 -0.00007 0.00022 0.00017 2.70696 R15 2.76688 0.00048 0.00022 0.00055 0.00077 2.76765 R16 3.48113 -0.00016 -0.00035 -0.00057 -0.00095 3.48018 R17 2.09521 0.00007 0.00003 0.00026 0.00029 2.09551 R18 2.09205 0.00001 0.00023 -0.00011 0.00012 2.09217 R19 2.10209 0.00024 0.00035 0.00067 0.00102 2.10311 R20 2.08877 0.00011 -0.00010 0.00043 0.00033 2.08910 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 2.09407 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 2.08719 0.00007 -0.00120 -0.00038 -0.00169 2.08550 A20 1.91013 0.00013 -0.00070 0.00117 0.00051 1.91064 A21 1.77478 -0.00003 0.00043 0.00046 0.00069 1.77547 A22 1.80211 0.00007 -0.00047 0.00046 0.00002 1.80214 A23 1.90345 -0.00019 0.00031 -0.00120 -0.00093 1.90251 A24 1.97740 0.00004 -0.00041 0.00030 -0.00009 1.97731 A25 1.96472 0.00003 0.00007 0.00012 0.00018 1.96490 A26 1.79414 0.00004 -0.00025 0.00025 0.00002 1.79416 A27 1.91416 0.00010 0.00035 0.00037 0.00074 1.91489 A28 1.90195 -0.00001 -0.00008 0.00018 0.00010 1.90205 A29 1.97367 0.00001 0.00282 0.00144 0.00413 1.97780 A30 1.92003 -0.00003 -0.00120 -0.00020 -0.00137 1.91867 A31 1.96588 -0.00003 -0.00069 -0.00104 -0.00169 1.96418 A32 1.89514 0.00006 -0.00095 0.00033 -0.00059 1.89455 A33 1.87638 -0.00007 -0.00025 -0.00151 -0.00169 1.87469 A34 1.82560 0.00008 0.00005 0.00095 0.00098 1.82658 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 -0.00037 -0.00147 -0.02220 D10 3.08721 0.00010 -0.00248 0.00143 -0.00104 3.08617 D11 3.12974 0.00001 -0.00297 0.00278 -0.00019 3.12955 D12 -0.04550 0.00009 -0.00436 0.00459 0.00023 -0.04526 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 -3.08858 D16 0.09281 -0.00010 0.00330 -0.00313 0.00017 0.09299 D17 2.43538 -0.00004 0.00892 0.00556 0.01450 2.44988 D18 -1.72561 0.00002 0.00877 0.00684 0.01560 -1.71001 D19 0.30357 0.00008 0.00763 0.00726 0.01491 0.31847 D20 -0.74017 0.00004 0.00749 0.00735 0.01488 -0.72529 D21 1.38203 0.00009 0.00734 0.00863 0.01597 1.39800 D22 -2.87198 0.00016 0.00620 0.00905 0.01528 -2.85670 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 0.84402 0.00001 -0.00568 0.00027 -0.00542 0.83859 D28 2.83059 -0.00004 -0.00602 0.00000 -0.00603 2.82456 D29 -1.28459 0.00000 -0.00639 0.00057 -0.00582 -1.29041 D30 -2.25705 0.00002 -0.00586 0.00020 -0.00568 -2.26273 D31 -0.27048 -0.00003 -0.00620 -0.00008 -0.00628 -0.27676 D32 1.89753 0.00001 -0.00657 0.00049 -0.00607 1.89146 D33 -0.01479 0.00001 0.00002 -0.00107 -0.00106 -0.01585 D34 3.13427 -0.00003 0.00004 -0.00253 -0.00250 3.13177 D35 3.12317 0.00004 -0.00128 0.00259 0.00131 3.12448 D36 -0.01096 0.00001 -0.00126 0.00113 -0.00013 -0.01109 D37 -1.46775 0.00000 0.01432 0.00626 0.02060 -1.44715 D38 0.43013 0.00011 0.01375 0.00738 0.02111 0.45124 D39 -1.08850 -0.00005 -0.00516 -0.00354 -0.00866 -1.09716 D40 3.09154 -0.00002 -0.00470 -0.00346 -0.00814 3.08340 D41 1.07038 -0.00007 -0.00464 -0.00395 -0.00858 1.06181 D42 0.45772 -0.00007 -0.01458 -0.00863 -0.02321 0.43450 D43 -1.67843 -0.00007 -0.01426 -0.00958 -0.02381 -1.70224 D44 2.63885 -0.00016 -0.01373 -0.01009 -0.02382 2.61503 D45 2.43777 0.00008 -0.01535 -0.00705 -0.02242 2.41535 D46 0.30163 0.00008 -0.01502 -0.00800 -0.02302 0.27861 D47 -1.66428 0.00000 -0.01450 -0.00852 -0.02303 -1.68731 Item Value Threshold Converged? Maximum Force 0.000484 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.058634 0.001800 NO RMS Displacement 0.010247 0.001200 NO Predicted change in Energy=-6.992938D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001233 -1.053213 -0.147507 2 6 0 -1.709616 -1.555384 0.020092 3 6 0 -0.628641 -0.679369 0.215099 4 6 0 -0.858240 0.710940 0.212656 5 6 0 -2.156681 1.206717 0.040965 6 6 0 -3.228002 0.327377 -0.129325 7 1 0 -3.835310 -1.738958 -0.290995 8 1 0 -1.542864 -2.630829 0.008743 9 1 0 -2.332732 2.281889 0.038869 10 1 0 -4.237158 0.715843 -0.253346 11 8 0 1.335481 1.242634 -0.571667 12 16 0 2.056793 -0.264157 -0.394042 13 8 0 3.116965 -0.182226 0.613085 14 6 0 0.310206 1.645951 0.343810 15 1 0 0.082444 2.680868 0.017133 16 1 0 0.718292 1.674688 1.372582 17 6 0 0.732499 -1.214364 0.463254 18 1 0 0.946950 -1.214159 1.555315 19 1 0 0.834130 -2.272147 0.158454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395901 0.000000 3 C 2.429081 1.404969 0.000000 4 C 2.798995 2.428610 1.409141 0.000000 5 C 2.419933 2.798125 2.433628 1.400436 0.000000 6 C 1.399208 2.423346 2.808708 2.424839 1.396412 7 H 1.089274 2.156165 3.414906 3.888265 3.406610 8 H 2.154095 1.088355 2.164852 3.417266 3.886459 9 H 3.406543 3.887581 3.421115 2.161530 1.089492 10 H 2.160618 3.409062 3.897108 3.410905 2.157768 11 O 4.925233 4.177523 2.858474 2.389618 3.545673 12 S 5.125136 4.003075 2.784782 3.133099 4.483978 13 O 6.226514 5.053028 3.799357 4.093940 5.483413 14 C 4.300292 3.799082 2.510999 1.502236 2.523920 15 H 4.845569 4.599708 3.440352 2.191742 2.680927 16 H 4.856644 4.261142 2.948827 2.181672 3.202760 17 C 3.786787 2.505317 1.483409 2.509988 3.793062 18 H 4.302750 3.087182 2.136508 2.960988 4.217395 19 H 4.036016 2.646420 2.163297 3.430140 4.589254 6 7 8 9 10 6 C 0.000000 7 H 2.159791 0.000000 8 H 3.407306 2.478020 0.000000 9 H 2.156366 4.305085 4.975901 0.000000 10 H 1.088431 2.487759 4.304430 2.482887 0.000000 11 O 4.675333 5.975428 4.860603 3.861165 5.606527 12 S 5.324382 6.074745 4.326766 5.092906 6.371343 13 O 6.408547 7.181567 5.298575 6.008393 7.459247 14 C 3.805445 5.389424 4.673006 2.735421 4.679767 15 H 4.064409 5.914270 5.554801 2.448006 4.753256 16 H 4.432179 5.929229 5.050779 3.384705 5.302784 17 C 4.291116 4.659288 2.718498 4.668996 5.379284 18 H 4.758631 5.153085 3.255459 5.027750 5.819892 19 H 4.831279 4.721225 2.408562 5.548204 5.900477 11 12 13 14 15 11 O 0.000000 12 S 1.679958 0.000000 13 O 2.570516 1.464576 0.000000 14 C 1.432463 2.691376 3.360452 0.000000 15 H 1.996322 3.569354 4.214355 1.108894 0.000000 16 H 2.085113 2.944769 3.127076 1.107128 1.803868 17 C 2.733402 1.841631 2.602583 2.893786 3.974220 18 H 3.272742 2.436031 2.581017 3.170712 4.276050 19 H 3.624654 2.414991 3.128225 3.957316 5.011722 16 17 18 19 16 H 0.000000 17 C 3.028812 0.000000 18 H 2.903638 1.112918 0.000000 19 H 4.130985 1.105504 1.755929 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 -2.995938 -0.933373 -0.167153 2 6 0 -1.721991 -1.490549 -0.044051 3 6 0 -0.604924 -0.664890 0.166627 4 6 0 -0.780780 0.732007 0.225227 5 6 0 -2.061859 1.283228 0.097901 6 6 0 -3.168992 0.452857 -0.088398 7 1 0 -3.858123 -1.580537 -0.323140 8 1 0 -1.597024 -2.570130 -0.102406 9 1 0 -2.196355 2.363447 0.142985 10 1 0 -4.164375 0.884018 -0.177819 11 8 0 1.418266 1.212491 -0.577023 12 16 0 2.083864 -0.326572 -0.474442 13 8 0 3.163236 -0.326688 0.515477 14 6 0 0.424877 1.615915 0.372913 15 1 0 0.231693 2.671378 0.093050 16 1 0 0.851055 1.586447 1.394303 17 6 0 0.738577 -1.260813 0.367580 18 1 0 0.971259 -1.314075 1.454598 19 1 0 0.794214 -2.308110 0.017992 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4259751 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 341.0993491414 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Product Opt EXO.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) = -0.789613745168E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-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 0.000069908 -0.000106786 -0.000024401 2 6 -0.000078909 -0.000069732 0.000140927 3 6 0.000039231 0.000329980 0.000113432 4 6 0.000105774 -0.000269131 -0.000123371 5 6 -0.000118989 0.000001917 0.000023567 6 6 0.000032819 0.000100475 -0.000018575 7 1 0.000003014 0.000002950 -0.000013009 8 1 0.000003779 -0.000001527 0.000018654 9 1 0.000008201 0.000003417 -0.000028916 10 1 -0.000002953 0.000001210 -0.000039811 11 8 -0.000016914 -0.000218738 -0.000179414 12 16 -0.000226632 0.000126423 -0.000086211 13 8 0.000211184 -0.000051015 0.000158200 14 6 0.000004339 0.000154502 0.000226235 15 1 0.000008571 -0.000007041 0.000019803 16 1 -0.000029203 -0.000020456 -0.000025734 17 6 0.000040177 0.000076903 -0.000025650 18 1 -0.000053165 -0.000017743 0.000046637 19 1 -0.000000232 -0.000035608 -0.000182364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329980 RMS 0.000106963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000258805 RMS 0.000058000 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=-6.99D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 7.74D-02 DXNew= 8.4853D-01 2.3229D-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 --- 0.07505 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 0.33465 0.34878 0.34892 Eigenvalues --- 0.34986 0.35011 0.36575 0.38762 0.40387 Eigenvalues --- 0.41696 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=-1.03634491D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77483 -0.66407 -0.57897 0.46822 Iteration 1 RMS(Cart)= 0.00771436 RMS(Int)= 0.00004027 Iteration 2 RMS(Cart)= 0.00004938 RMS(Int)= 0.00000734 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000734 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 0.00025 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 3.17466 -0.00009 -0.00068 -0.00039 -0.00106 3.17360 R14 2.70696 0.00012 0.00020 0.00017 0.00037 2.70733 R15 2.76765 0.00026 0.00069 0.00007 0.00076 2.76841 R16 3.48018 -0.00007 -0.00081 0.00005 -0.00076 3.47942 R17 2.09551 -0.00001 0.00023 -0.00019 0.00004 2.09555 R18 2.09217 -0.00004 0.00017 -0.00035 -0.00018 2.09199 R19 2.10311 0.00004 0.00097 -0.00047 0.00050 2.10361 R20 2.08910 0.00008 0.00027 0.00028 0.00055 2.08964 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 2.08550 0.00005 -0.00116 -0.00023 -0.00136 2.08414 A20 1.91064 0.00009 0.00099 0.00006 0.00105 1.91169 A21 1.77547 -0.00004 0.00040 0.00012 0.00053 1.77600 A22 1.80214 0.00001 0.00046 -0.00057 -0.00011 1.80202 A23 1.90251 -0.00011 -0.00124 -0.00014 -0.00135 1.90117 A24 1.97731 0.00002 -0.00003 0.00025 0.00021 1.97752 A25 1.96490 0.00001 0.00024 -0.00018 0.00006 1.96496 A26 1.79416 0.00002 -0.00023 0.00058 0.00034 1.79449 A27 1.91489 0.00006 0.00112 -0.00053 0.00058 1.91548 A28 1.90205 -0.00001 0.00014 0.00006 0.00020 1.90225 A29 1.97780 -0.00001 0.00272 0.00050 0.00322 1.98102 A30 1.91867 -0.00002 -0.00074 -0.00021 -0.00096 1.91771 A31 1.96418 -0.00003 -0.00161 -0.00035 -0.00195 1.96223 A32 1.89455 0.00006 0.00005 0.00030 0.00035 1.89490 A33 1.87469 -0.00005 -0.00154 -0.00059 -0.00213 1.87256 A34 1.82658 0.00005 0.00101 0.00037 0.00137 1.82796 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 -0.00009 -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 -0.01928 D10 3.08617 0.00011 0.00272 0.00152 0.00423 3.09039 D11 3.12955 0.00001 -0.00125 0.00257 0.00132 3.13088 D12 -0.04526 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 -3.08858 -0.00008 -0.00248 -0.00109 -0.00358 -3.09215 D16 0.09299 -0.00008 -0.00190 -0.00188 -0.00380 0.08918 D17 2.44988 -0.00003 0.00881 0.00397 0.01277 2.46265 D18 -1.71001 0.00002 0.01020 0.00455 0.01475 -1.69526 D19 0.31847 0.00006 0.01000 0.00466 0.01465 0.33313 D20 -0.72529 0.00001 0.01129 0.00276 0.01405 -0.71124 D21 1.39800 0.00007 0.01269 0.00334 0.01602 1.41403 D22 -2.85670 0.00010 0.01248 0.00344 0.01593 -2.84077 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 0.83859 0.00002 -0.00223 0.00081 -0.00142 0.83717 D28 2.82456 0.00000 -0.00331 0.00158 -0.00173 2.82284 D29 -1.29041 0.00002 -0.00295 0.00171 -0.00125 -1.29166 D30 -2.26273 0.00003 -0.00167 0.00001 -0.00167 -2.26440 D31 -0.27676 0.00000 -0.00275 0.00077 -0.00197 -0.27873 D32 1.89146 0.00002 -0.00239 0.00090 -0.00150 1.88996 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 3.12448 0.00000 0.00094 -0.00041 0.00054 3.12501 D36 -0.01109 0.00000 -0.00065 0.00097 0.00032 -0.01077 D37 -1.44715 0.00000 0.01302 0.00225 0.01527 -1.43188 D38 0.45124 0.00003 0.01404 0.00169 0.01574 0.46697 D39 -1.09716 -0.00002 -0.00600 -0.00099 -0.00701 -1.10417 D40 3.08340 -0.00001 -0.00526 -0.00152 -0.00680 3.07660 D41 1.06181 -0.00004 -0.00578 -0.00166 -0.00744 1.05437 D42 0.43450 -0.00002 -0.01576 -0.00250 -0.01826 0.41624 D43 -1.70224 -0.00003 -0.01667 -0.00278 -0.01946 -1.72170 D44 2.61503 -0.00010 -0.01710 -0.00306 -0.02016 2.59487 D45 2.41535 0.00006 -0.01441 -0.00258 -0.01698 2.39837 D46 0.27861 0.00006 -0.01531 -0.00286 -0.01817 0.26044 D47 -1.68731 -0.00001 -0.01574 -0.00314 -0.01888 -1.70618 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.039821 0.001800 NO RMS Displacement 0.007711 0.001200 NO Predicted change in Energy=-4.027153D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001416 -1.053019 -0.143095 2 6 0 -1.709888 -1.555032 0.024334 3 6 0 -0.627872 -0.678874 0.214711 4 6 0 -0.857240 0.711052 0.211288 5 6 0 -2.156007 1.206890 0.040418 6 6 0 -3.227654 0.327819 -0.127990 7 1 0 -3.835766 -1.738814 -0.284591 8 1 0 -1.543488 -2.630569 0.015014 9 1 0 -2.331667 2.282121 0.036435 10 1 0 -4.236651 0.716456 -0.252734 11 8 0 1.335261 1.241229 -0.574549 12 16 0 2.061881 -0.261012 -0.385689 13 8 0 3.110490 -0.173217 0.633564 14 6 0 0.310551 1.647188 0.340697 15 1 0 0.082393 2.681288 0.011642 16 1 0 0.718602 1.678220 1.369317 17 6 0 0.733162 -1.217157 0.457173 18 1 0 0.945379 -1.231507 1.549845 19 1 0 0.833210 -2.270960 0.137382 --------------------------------------------------------------------- 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 1.089255 2.156054 3.415167 3.888362 3.406523 8 H 2.153884 1.088373 2.165028 3.417001 3.886119 9 H 3.406458 3.887223 3.420847 2.161658 1.089493 10 H 2.160756 3.408952 3.897273 3.411123 2.157670 11 O 4.925088 4.177400 2.857204 2.388659 3.545183 12 S 5.130605 4.008597 2.787447 3.134096 4.486300 13 O 6.223556 5.051398 3.795586 4.086947 5.476542 14 C 4.300500 3.799536 2.511389 1.502276 2.523478 15 H 4.845500 4.599873 3.440407 2.191939 2.680506 16 H 4.856500 4.261509 2.949915 2.181679 3.201797 17 C 3.786071 2.503997 1.483559 2.511539 3.794336 18 H 4.298267 3.079334 2.136143 2.968958 4.224068 19 H 4.033163 2.644368 2.162285 3.428627 4.586967 6 7 8 9 10 6 C 0.000000 7 H 2.159930 0.000000 8 H 3.407187 2.477808 0.000000 9 H 2.156184 4.305032 4.975562 0.000000 10 H 1.088427 2.487986 4.304346 2.482718 0.000000 11 O 4.674819 5.975304 4.860617 3.860456 5.605814 12 S 5.328444 6.080820 4.332903 5.094014 6.375314 13 O 6.403364 7.179456 5.299122 6.000194 7.453692 14 C 3.805168 5.389615 4.673622 2.734416 4.679259 15 H 4.063831 5.914138 5.555117 2.446964 4.752325 16 H 4.431529 5.929065 5.051421 3.383107 5.301940 17 C 4.291553 4.658052 2.715948 4.670669 5.379764 18 H 4.760340 5.146054 3.241534 5.037364 5.822138 19 H 4.828529 4.718112 2.406863 5.545916 5.897486 11 12 13 14 15 11 O 0.000000 12 S 1.679396 0.000000 13 O 2.571310 1.464980 0.000000 14 C 1.432659 2.689985 3.352507 0.000000 15 H 1.996765 3.568385 4.207655 1.108916 0.000000 16 H 2.085628 2.940248 3.112921 1.107035 1.803937 17 C 2.733246 1.841229 2.602424 2.897695 3.977420 18 H 3.283212 2.436130 2.578226 3.186210 4.291943 19 H 3.618614 2.413116 3.135717 3.958080 5.010418 16 17 18 19 16 H 0.000000 17 C 3.035692 0.000000 18 H 2.924129 1.113182 0.000000 19 H 4.138456 1.105792 1.757298 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 -2.060465 1.284140 0.099753 6 6 0 -3.168911 0.455359 -0.084700 7 1 0 -3.860998 -1.577432 -0.317235 8 1 0 -1.600702 -2.569433 -0.101526 9 1 0 -2.193521 2.364525 0.145141 10 1 0 -4.163853 0.887819 -0.172690 11 8 0 1.417682 1.209950 -0.582386 12 16 0 2.087653 -0.326078 -0.472261 13 8 0 3.157259 -0.323280 0.528789 14 6 0 0.426621 1.615161 0.369514 15 1 0 0.233584 2.670628 0.089478 16 1 0 0.854202 1.585685 1.390216 17 6 0 0.737705 -1.265753 0.355250 18 1 0 0.969007 -1.335732 1.441886 19 1 0 0.790186 -2.307762 -0.011138 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4257665 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 341.1081828648 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Product Opt EXO.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) = -0.789668811673E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-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 0.000060020 -0.000076871 -0.000011673 2 6 -0.000098558 -0.000043951 -0.000001421 3 6 0.000050392 0.000111901 0.000030408 4 6 0.000022024 -0.000049300 -0.000026075 5 6 -0.000094615 -0.000008552 -0.000046018 6 6 0.000024364 0.000081255 0.000030242 7 1 -0.000011143 0.000008238 0.000009739 8 1 0.000005760 0.000003526 0.000034903 9 1 0.000014279 0.000005707 0.000003984 10 1 -0.000005974 -0.000009093 -0.000027882 11 8 0.000073239 -0.000061103 -0.000030516 12 16 -0.000016328 0.000093817 -0.000024068 13 8 0.000002146 -0.000014083 -0.000007192 14 6 -0.000046297 0.000066476 0.000046275 15 1 0.000016223 -0.000046068 0.000029780 16 1 0.000004571 -0.000009251 -0.000005043 17 6 0.000009162 -0.000023503 0.000118019 18 1 -0.000019016 -0.000011462 -0.000079402 19 1 0.000009751 -0.000017686 -0.000044061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118019 RMS 0.000045611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081417 RMS 0.000022714 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 1.9395D-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 --- 0.02515 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 0.16029 Eigenvalues --- 0.19197 0.21999 0.22215 0.22743 0.23125 Eigenvalues --- 0.23784 0.24542 0.31278 0.32626 0.32897 Eigenvalues --- 0.32981 0.33110 0.33571 0.34878 0.34892 Eigenvalues --- 0.34986 0.35013 0.36619 0.38416 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=-1.79509508D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52475 -0.66927 -0.03276 0.39599 -0.21872 Iteration 1 RMS(Cart)= 0.00228775 RMS(Int)= 0.00001534 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00001522 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001522 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 3.17360 -0.00006 -0.00023 -0.00014 -0.00037 3.17323 R14 2.70733 0.00006 0.00018 0.00005 0.00022 2.70755 R15 2.76841 0.00000 0.00017 -0.00009 0.00008 2.76850 R16 3.47942 0.00003 -0.00010 0.00032 0.00024 3.47965 R17 2.09555 -0.00006 -0.00003 -0.00022 -0.00025 2.09530 R18 2.09199 0.00000 -0.00023 0.00016 -0.00007 2.09192 R19 2.10361 -0.00008 -0.00008 -0.00027 -0.00035 2.10326 R20 2.08964 0.00003 0.00028 -0.00004 0.00023 2.08988 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 2.08414 0.00001 -0.00001 -0.00015 -0.00010 2.08404 A20 1.91169 0.00001 0.00061 -0.00019 0.00041 1.91210 A21 1.77600 0.00001 0.00004 0.00022 0.00035 1.77635 A22 1.80202 -0.00001 0.00002 -0.00006 -0.00006 1.80197 A23 1.90117 0.00000 -0.00057 0.00024 -0.00031 1.90086 A24 1.97752 0.00001 0.00028 -0.00001 0.00026 1.97778 A25 1.96496 0.00000 -0.00005 -0.00002 -0.00007 1.96489 A26 1.79449 -0.00001 0.00034 -0.00021 0.00012 1.79462 A27 1.91548 0.00001 -0.00009 0.00008 -0.00002 1.91546 A28 1.90225 0.00000 0.00010 -0.00008 0.00002 1.90227 A29 1.98102 -0.00002 0.00005 0.00014 0.00025 1.98127 A30 1.91771 0.00001 0.00011 0.00009 0.00018 1.91789 A31 1.96223 0.00000 -0.00041 0.00001 -0.00043 1.96180 A32 1.89490 0.00001 0.00053 -0.00020 0.00032 1.89521 A33 1.87256 0.00000 -0.00071 0.00006 -0.00068 1.87188 A34 1.82796 0.00001 0.00049 -0.00012 0.00038 1.82834 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 -0.01928 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 0.00224 -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 -0.00264 -0.00065 -0.00329 -3.09545 D16 0.08918 -0.00003 -0.00286 -0.00100 -0.00386 0.08533 D17 2.46265 0.00001 0.00154 0.00079 0.00231 2.46496 D18 -1.69526 0.00001 0.00233 0.00069 0.00303 -1.69224 D19 0.33313 0.00003 0.00277 0.00059 0.00335 0.33648 D20 -0.71124 0.00001 0.00217 0.00105 0.00320 -0.70804 D21 1.41403 0.00002 0.00297 0.00095 0.00392 1.41795 D22 -2.84077 0.00003 0.00341 0.00086 0.00425 -2.83652 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 0.00060 0.00157 3.10202 D26 -0.03869 0.00001 0.00105 0.00020 0.00125 -0.03744 D27 0.83717 0.00002 0.00188 0.00051 0.00241 0.83958 D28 2.82284 0.00001 0.00211 0.00040 0.00251 2.82535 D29 -1.29166 0.00002 0.00243 0.00026 0.00269 -1.28897 D30 -2.26440 0.00001 0.00167 0.00016 0.00184 -2.26256 D31 -0.27873 0.00001 0.00190 0.00005 0.00194 -0.27679 D32 1.88996 0.00001 0.00222 -0.00009 0.00212 1.89208 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 -1.43188 -0.00001 -0.00014 -0.00020 -0.00035 -1.43224 D38 0.46697 -0.00002 0.00010 -0.00023 -0.00012 0.46686 D39 -1.10417 0.00000 -0.00047 0.00021 -0.00027 -1.10444 D40 3.07660 0.00000 -0.00071 0.00022 -0.00050 3.07611 D41 1.05437 0.00000 -0.00096 0.00039 -0.00057 1.05379 D42 0.41624 0.00000 -0.00075 -0.00038 -0.00113 0.41511 D43 -1.72170 0.00000 -0.00131 -0.00044 -0.00176 -1.72346 D44 2.59487 -0.00001 -0.00179 -0.00023 -0.00202 2.59285 D45 2.39837 0.00002 -0.00007 -0.00052 -0.00059 2.39779 D46 0.26044 0.00001 -0.00063 -0.00058 -0.00122 0.25922 D47 -1.70618 0.00000 -0.00111 -0.00037 -0.00147 -1.70766 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.010502 0.001800 NO RMS Displacement 0.002288 0.001200 NO Predicted change in Energy=-5.322252D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001532 -1.053130 -0.141807 2 6 0 -1.710244 -1.555013 0.027070 3 6 0 -0.627910 -0.678559 0.215493 4 6 0 -0.857323 0.711246 0.211122 5 6 0 -2.155995 1.207044 0.038372 6 6 0 -3.227514 0.327898 -0.129770 7 1 0 -3.836074 -1.738952 -0.282053 8 1 0 -1.544015 -2.630593 0.020571 9 1 0 -2.331410 2.282315 0.033048 10 1 0 -4.236313 0.716368 -0.256719 11 8 0 1.335206 1.242613 -0.573435 12 16 0 2.061810 -0.259620 -0.386191 13 8 0 3.110791 -0.173361 0.632875 14 6 0 0.310311 1.647401 0.342306 15 1 0 0.082354 2.681936 0.014932 16 1 0 0.718146 1.676688 1.371022 17 6 0 0.733434 -1.217306 0.455734 18 1 0 0.946437 -1.234627 1.548024 19 1 0 0.833120 -2.270247 0.132579 --------------------------------------------------------------------- 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 1.089257 2.156047 3.415304 3.888400 3.406498 8 H 2.153860 1.088369 2.165105 3.416979 3.886167 9 H 3.406587 3.887284 3.420815 2.161690 1.089498 10 H 2.160790 3.408920 3.897355 3.411228 2.157676 11 O 4.925853 4.178766 2.857820 2.388527 3.544581 12 S 5.130966 4.009641 2.787853 3.133799 4.485670 13 O 6.223714 5.051569 3.795697 4.087338 5.477042 14 C 4.300644 3.799668 2.511260 1.502319 2.523679 15 H 4.846199 4.600576 3.440586 2.192055 2.680684 16 H 4.855570 4.259951 2.948610 2.181639 3.202688 17 C 3.786024 2.503870 1.483652 2.511903 3.794795 18 H 4.298247 3.077971 2.136216 2.971073 4.226806 19 H 4.032520 2.644124 2.162164 3.428274 4.586418 6 7 8 9 10 6 C 0.000000 7 H 2.159955 0.000000 8 H 3.407263 2.477930 0.000000 9 H 2.156214 4.305101 4.975622 0.000000 10 H 1.088439 2.487857 4.304359 2.482903 0.000000 11 O 4.674608 5.976350 4.862559 3.859129 5.605271 12 S 5.328028 6.081472 4.334622 5.092895 6.374611 13 O 6.403671 7.179631 5.299068 6.000641 7.454055 14 C 3.805280 5.389779 4.673678 2.734492 4.679470 15 H 4.064193 5.914942 5.555905 2.446688 4.752698 16 H 4.431687 5.927915 5.049135 3.384783 5.302681 17 C 4.291804 4.657987 2.715423 4.671111 5.380063 18 H 4.762179 5.145477 3.237929 5.040666 5.824464 19 H 4.827829 4.717580 2.406900 5.545266 5.896658 11 12 13 14 15 11 O 0.000000 12 S 1.679201 0.000000 13 O 2.571550 1.465024 0.000000 14 C 1.432775 2.689829 3.352953 0.000000 15 H 1.996864 3.568178 4.207851 1.108784 0.000000 16 H 2.085689 2.939816 3.113245 1.106998 1.803812 17 C 2.733591 1.841354 2.602504 2.898007 3.977726 18 H 3.284577 2.436367 2.578413 3.188181 4.293772 19 H 3.618111 2.412762 3.136082 3.957938 5.010150 16 17 18 19 16 H 0.000000 17 C 3.035323 0.000000 18 H 2.925611 1.112999 0.000000 19 H 4.138266 1.105916 1.757508 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 -0.162456 2 6 0 -1.724844 -1.489791 -0.041029 3 6 0 -0.605308 -0.665213 0.163503 4 6 0 -0.779370 0.731318 0.223618 5 6 0 -2.060238 1.284359 0.098205 6 6 0 -3.168709 0.455783 -0.086398 7 1 0 -3.861557 -1.577158 -0.315561 8 1 0 -1.601620 -2.569701 -0.097198 9 1 0 -2.192866 2.364838 0.142734 10 1 0 -4.163414 0.888396 -0.176440 11 8 0 1.417955 1.210898 -0.580640 12 16 0 2.087582 -0.325229 -0.472799 13 8 0 3.157462 -0.324628 0.528027 14 6 0 0.426718 1.614686 0.371857 15 1 0 0.234143 2.670671 0.093984 16 1 0 0.853976 1.582931 1.392585 17 6 0 0.737690 -1.266528 0.353235 18 1 0 0.969602 -1.340021 1.439321 19 1 0 0.789593 -2.307359 -0.016937 --------------------------------------------------------------------- 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 341.1009062646 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Product Opt EXO.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) = -0.789677487988E-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 0.000039038 -0.000026116 0.000002214 2 6 -0.000039708 0.000011988 -0.000005051 3 6 0.000026891 0.000017533 -0.000009972 4 6 0.000014894 -0.000015863 0.000006262 5 6 -0.000030843 -0.000024771 0.000001614 6 6 0.000025123 0.000040102 0.000013695 7 1 -0.000006334 0.000005099 0.000005472 8 1 0.000007473 0.000003624 0.000002794 9 1 0.000009850 -0.000000317 -0.000005246 10 1 0.000000242 -0.000006933 -0.000008782 11 8 0.000031416 -0.000007855 0.000019625 12 16 0.000032254 0.000024177 0.000011044 13 8 -0.000043338 0.000000210 -0.000032093 14 6 -0.000041967 -0.000009968 -0.000034767 15 1 0.000001601 -0.000006165 0.000008393 16 1 0.000007359 -0.000005715 0.000009185 17 6 -0.000044326 -0.000005835 0.000040866 18 1 0.000008233 -0.000004403 -0.000027693 19 1 0.000002141 0.000011209 0.000002441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044326 RMS 0.000020569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053342 RMS 0.000010802 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 0.01975 Eigenvalues --- 0.02100 0.02112 0.02115 0.02123 0.02220 Eigenvalues --- 0.02536 0.04107 0.06423 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 0.33635 0.34879 0.34892 Eigenvalues --- 0.34986 0.35013 0.36629 0.38089 0.40369 Eigenvalues --- 0.41698 0.43767 0.45226 0.45796 0.46238 Eigenvalues --- 0.90294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.19933982D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23163 -0.25818 -0.03990 0.08526 -0.01881 Iteration 1 RMS(Cart)= 0.00051904 RMS(Int)= 0.00000123 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 3.17323 -0.00003 -0.00003 -0.00004 -0.00007 3.17316 R14 2.70755 0.00000 0.00002 -0.00001 0.00001 2.70756 R15 2.76850 -0.00005 -0.00004 -0.00004 -0.00008 2.76842 R16 3.47965 0.00001 0.00012 0.00001 0.00012 3.47978 R17 2.09530 -0.00001 -0.00008 0.00003 -0.00005 2.09525 R18 2.09192 0.00001 -0.00001 0.00005 0.00004 2.09196 R19 2.10326 -0.00003 -0.00014 0.00002 -0.00013 2.10314 R20 2.08988 -0.00001 0.00001 -0.00004 -0.00003 2.08985 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 2.08404 -0.00001 0.00004 0.00000 0.00004 2.08408 A20 1.91210 0.00000 -0.00003 -0.00003 -0.00006 1.91205 A21 1.77635 0.00000 0.00005 0.00002 0.00006 1.77641 A22 1.80197 -0.00001 -0.00005 -0.00004 -0.00009 1.80188 A23 1.90086 0.00001 0.00006 0.00004 0.00010 1.90096 A24 1.97778 0.00000 0.00003 0.00005 0.00008 1.97786 A25 1.96489 -0.00001 -0.00003 -0.00008 -0.00011 1.96478 A26 1.79462 0.00000 0.00001 0.00005 0.00007 1.79468 A27 1.91546 -0.00001 -0.00006 -0.00006 -0.00012 1.91534 A28 1.90227 0.00000 -0.00001 0.00000 -0.00001 1.90226 A29 1.98127 0.00000 -0.00011 0.00001 -0.00010 1.98117 A30 1.91789 0.00001 0.00007 0.00015 0.00023 1.91812 A31 1.96180 0.00000 0.00003 -0.00004 -0.00001 1.96180 A32 1.89521 -0.00001 0.00003 -0.00005 -0.00003 1.89519 A33 1.87188 0.00000 0.00000 -0.00008 -0.00007 1.87180 A34 1.82834 0.00000 -0.00002 0.00000 -0.00002 1.82831 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 -0.00010 -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 2.46496 0.00001 -0.00014 0.00006 -0.00008 2.46489 D18 -1.69224 0.00000 -0.00012 0.00011 -0.00001 -1.69225 D19 0.33648 0.00001 -0.00008 0.00018 0.00010 0.33659 D20 -0.70804 0.00000 -0.00015 0.00009 -0.00006 -0.70810 D21 1.41795 0.00000 -0.00013 0.00014 0.00001 1.41795 D22 -2.83652 0.00000 -0.00009 0.00021 0.00012 -2.83640 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 0.83958 0.00000 0.00054 -0.00001 0.00053 0.84011 D28 2.82535 0.00001 0.00061 0.00011 0.00072 2.82607 D29 -1.28897 0.00001 0.00060 0.00009 0.00069 -1.28828 D30 -2.26256 0.00000 0.00040 -0.00002 0.00038 -2.26218 D31 -0.27679 0.00001 0.00047 0.00010 0.00057 -0.27622 D32 1.89208 0.00000 0.00045 0.00008 0.00053 1.89261 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 -1.43224 0.00000 -0.00087 -0.00006 -0.00093 -1.43317 D38 0.46686 -0.00002 -0.00092 -0.00010 -0.00102 0.46584 D39 -1.10444 0.00001 0.00036 0.00013 0.00048 -1.10396 D40 3.07611 0.00000 0.00028 0.00003 0.00031 3.07642 D41 1.05379 0.00000 0.00032 0.00002 0.00034 1.05413 D42 0.41511 0.00000 0.00079 -0.00001 0.00078 0.41588 D43 -1.72346 0.00000 0.00075 -0.00017 0.00057 -1.72289 D44 2.59285 0.00000 0.00075 -0.00011 0.00065 2.59350 D45 2.39779 0.00000 0.00076 -0.00005 0.00071 2.39849 D46 0.25922 -0.00001 0.00072 -0.00021 0.00051 0.25972 D47 -1.70766 0.00000 0.00072 -0.00015 0.00058 -1.70708 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=-3.837592D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001521 -1.053154 -0.141642 2 6 0 -1.710301 -1.555008 0.027433 3 6 0 -0.627947 -0.678514 0.215607 4 6 0 -0.857376 0.711236 0.211100 5 6 0 -2.155988 1.207037 0.037943 6 6 0 -3.227455 0.327909 -0.130171 7 1 0 -3.836142 -1.738942 -0.281601 8 1 0 -1.544037 -2.630580 0.021383 9 1 0 -2.331272 2.282324 0.032241 10 1 0 -4.236212 0.716309 -0.257643 11 8 0 1.335278 1.243042 -0.572966 12 16 0 2.061528 -0.259445 -0.386731 13 8 0 3.111039 -0.173831 0.631783 14 6 0 0.310183 1.647339 0.342778 15 1 0 0.082272 2.682042 0.015992 16 1 0 0.717925 1.676036 1.371570 17 6 0 0.733407 -1.217166 0.455699 18 1 0 0.946793 -1.234442 1.547846 19 1 0 0.833108 -2.270091 0.132552 --------------------------------------------------------------------- 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 2.799081 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 1.089259 2.156045 3.415294 3.888338 3.406437 8 H 2.153859 1.088364 2.165065 3.416904 3.886137 9 H 3.406594 3.887255 3.420746 2.161638 1.089495 10 H 2.160769 3.408868 3.897316 3.411200 2.157665 11 O 4.926092 4.179129 2.858055 2.388578 3.544495 12 S 5.130741 4.009578 2.787778 3.133628 4.485350 13 O 6.223728 5.051556 3.795778 4.087620 5.477319 14 C 4.300547 3.799582 2.511145 1.502271 2.523646 15 H 4.846268 4.600657 3.440580 2.192049 2.680658 16 H 4.855158 4.259417 2.948140 2.181537 3.202795 17 C 3.785948 2.503849 1.483603 2.511803 3.794719 18 H 4.298420 3.078079 2.136288 2.971124 4.227041 19 H 4.032430 2.644111 2.162105 3.428151 4.586291 6 7 8 9 10 6 C 0.000000 7 H 2.159931 0.000000 8 H 3.407275 2.478016 0.000000 9 H 2.156215 4.305080 4.975589 0.000000 10 H 1.088437 2.487748 4.304339 2.482989 0.000000 11 O 4.674620 5.976680 4.862988 3.858753 5.605210 12 S 5.327678 6.081322 4.334621 5.092428 6.374190 13 O 6.403814 7.179636 5.298862 6.000908 7.454230 14 C 3.805188 5.389689 4.673544 2.734397 4.679426 15 H 4.064185 5.915033 5.555975 2.446473 4.752713 16 H 4.431557 5.927442 5.048408 3.385113 5.302724 17 C 4.291728 4.657965 2.715349 4.670975 5.379991 18 H 4.762460 5.145664 3.237827 5.040875 5.824841 19 H 4.827712 4.717577 2.406892 5.545074 5.896511 11 12 13 14 15 11 O 0.000000 12 S 1.679164 0.000000 13 O 2.571435 1.464983 0.000000 14 C 1.432781 2.689836 3.353353 0.000000 15 H 1.996901 3.568191 4.208163 1.108757 0.000000 16 H 2.085625 2.939895 3.113887 1.107019 1.803800 17 C 2.733684 1.841419 2.602439 2.897802 3.977580 18 H 3.284311 2.436359 2.578378 3.187808 4.293346 19 H 3.618292 2.412751 3.135684 3.957765 5.010086 16 17 18 19 16 H 0.000000 17 C 3.034745 0.000000 18 H 2.924780 1.112932 0.000000 19 H 4.137675 1.105900 1.757428 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 -3.861564 -1.577177 -0.315303 8 1 0 -1.601598 -2.569752 -0.096420 9 1 0 -2.192703 2.364849 0.141917 10 1 0 -4.163277 0.888362 -0.177551 11 8 0 1.418141 1.211264 -0.579901 12 16 0 2.087369 -0.325065 -0.473042 13 8 0 3.157666 -0.325124 0.527278 14 6 0 0.426613 1.614562 0.372511 15 1 0 0.234129 2.670691 0.095232 16 1 0 0.853676 1.582201 1.393324 17 6 0 0.737669 -1.266434 0.353372 18 1 0 0.969879 -1.339908 1.439326 19 1 0 0.789611 -2.307245 -0.016803 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255106 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 341.1030180399 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Product Opt EXO.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) = -0.789677987134E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-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 0.000007427 -0.000020773 -0.000001942 2 6 -0.000023246 -0.000008517 0.000000190 3 6 0.000016701 0.000002902 0.000000426 4 6 0.000018481 -0.000005421 0.000004718 5 6 -0.000023710 0.000006315 -0.000000426 6 6 -0.000003650 0.000021214 0.000001091 7 1 -0.000003486 0.000000957 0.000001838 8 1 0.000003176 -0.000001985 -0.000003323 9 1 0.000001773 0.000003232 -0.000002012 10 1 -0.000002135 -0.000002472 -0.000000679 11 8 0.000008002 0.000002922 0.000004808 12 16 0.000015709 0.000008244 0.000009652 13 8 -0.000011523 0.000000073 -0.000012514 14 6 -0.000005827 0.000000860 -0.000014903 15 1 0.000002098 0.000001301 0.000000004 16 1 0.000004733 0.000001419 0.000008700 17 6 -0.000012730 -0.000008817 0.000002844 18 1 0.000005397 -0.000000015 -0.000000542 19 1 0.000002811 -0.000001439 0.000002069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023710 RMS 0.000008755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025194 RMS 0.000005048 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= -4.99D-08 DEPred=-3.84D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.12D-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 0.06806 Eigenvalues --- 0.07363 0.09946 0.11196 0.11463 0.11828 Eigenvalues --- 0.14826 0.15441 0.16000 0.16002 0.16009 Eigenvalues --- 0.18810 0.21998 0.22242 0.22755 0.22861 Eigenvalues --- 0.23784 0.24545 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 0.50529 Eigenvalues --- 0.88074 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.38357623D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02099 0.02135 -0.06600 0.03063 -0.00697 Iteration 1 RMS(Cart)= 0.00007608 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 3.17316 0.00000 0.00000 -0.00001 -0.00001 3.17315 R14 2.70756 0.00000 0.00000 0.00000 0.00000 2.70756 R15 2.76842 -0.00002 -0.00001 -0.00002 -0.00003 2.76839 R16 3.47978 0.00001 0.00002 0.00004 0.00006 3.47984 R17 2.09525 0.00000 -0.00001 0.00001 0.00000 2.09524 R18 2.09196 0.00001 0.00000 0.00003 0.00004 2.09200 R19 2.10314 0.00000 -0.00002 0.00001 -0.00002 2.10312 R20 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 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 2.08408 0.00000 0.00002 0.00000 0.00002 2.08410 A20 1.91205 0.00000 -0.00001 -0.00001 -0.00001 1.91203 A21 1.77641 0.00000 0.00001 0.00003 0.00004 1.77645 A22 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A23 1.90096 0.00000 0.00001 0.00004 0.00006 1.90102 A24 1.97786 0.00000 0.00001 0.00002 0.00003 1.97789 A25 1.96478 0.00000 -0.00001 -0.00002 -0.00002 1.96476 A26 1.79468 0.00000 0.00000 0.00000 -0.00001 1.79468 A27 1.91534 0.00000 -0.00001 -0.00003 -0.00004 1.91530 A28 1.90226 0.00000 0.00000 -0.00001 -0.00002 1.90224 A29 1.98117 0.00000 -0.00004 0.00002 -0.00002 1.98115 A30 1.91812 0.00000 0.00003 0.00003 0.00005 1.91817 A31 1.96180 0.00000 0.00002 0.00002 0.00004 1.96184 A32 1.89519 -0.00001 0.00000 -0.00006 -0.00006 1.89513 A33 1.87180 0.00000 0.00001 -0.00001 0.00000 1.87180 A34 1.82831 0.00000 -0.00001 -0.00001 -0.00002 1.82829 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 2.46489 0.00000 -0.00010 0.00014 0.00003 2.46492 D18 -1.69225 0.00000 -0.00011 0.00010 -0.00001 -1.69226 D19 0.33659 0.00000 -0.00010 0.00012 0.00002 0.33660 D20 -0.70810 0.00000 -0.00009 0.00012 0.00003 -0.70807 D21 1.41795 0.00000 -0.00010 0.00009 -0.00002 1.41794 D22 -2.83640 0.00000 -0.00009 0.00010 0.00001 -2.83638 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 0.84011 0.00000 0.00011 -0.00009 0.00002 0.84013 D28 2.82607 0.00000 0.00012 -0.00006 0.00006 2.82613 D29 -1.28828 0.00000 0.00012 -0.00007 0.00005 -1.28824 D30 -2.26218 0.00000 0.00009 -0.00010 -0.00001 -2.26219 D31 -0.27622 0.00000 0.00010 -0.00006 0.00003 -0.27619 D32 1.89261 0.00000 0.00009 -0.00008 0.00001 1.89263 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 -1.43317 0.00000 -0.00025 0.00003 -0.00022 -1.43338 D38 0.46584 0.00000 -0.00025 0.00004 -0.00021 0.46563 D39 -1.10396 0.00000 0.00010 0.00006 0.00017 -1.10379 D40 3.07642 0.00000 0.00009 0.00002 0.00011 3.07653 D41 1.05413 0.00000 0.00010 0.00005 0.00015 1.05428 D42 0.41588 0.00000 0.00024 -0.00013 0.00011 0.41600 D43 -1.72289 0.00000 0.00023 -0.00014 0.00009 -1.72279 D44 2.59350 0.00000 0.00024 -0.00009 0.00015 2.59364 D45 2.39849 0.00000 0.00024 -0.00013 0.00011 2.39860 D46 0.25972 0.00000 0.00023 -0.00014 0.00009 0.25982 D47 -1.70708 0.00000 0.00024 -0.00009 0.00014 -1.70693 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=-5.445816D-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(1,7) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,17) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,14) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0884 -DE/DX = 0.0 ! ! R13 R(11,12) 1.6792 -DE/DX = 0.0 ! ! R14 R(11,14) 1.4328 -DE/DX = 0.0 ! ! R15 R(12,13) 1.465 -DE/DX = 0.0 ! ! R16 R(12,17) 1.8414 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1088 -DE/DX = 0.0 ! ! R18 R(14,16) 1.107 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1129 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1059 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2149 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8736 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.9115 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2978 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7383 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.962 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3052 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.1269 -DE/DX = 0.0 ! ! A9 A(4,3,17) 120.5438 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0405 -DE/DX = 0.0 ! ! A11 A(3,4,14) 119.2046 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.7165 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2311 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.9422 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.8266 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9005 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.0538 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.0448 -DE/DX = 0.0 ! ! A19 A(12,11,14) 119.409 -DE/DX = 0.0 ! ! A20 A(11,12,13) 109.5521 -DE/DX = 0.0 ! ! A21 A(11,12,17) 101.781 -DE/DX = 0.0 ! ! A22 A(13,12,17) 103.24 -DE/DX = 0.0 ! ! A23 A(4,14,11) 108.917 -DE/DX = 0.0 ! ! A24 A(4,14,15) 113.3231 -DE/DX = 0.0 ! ! A25 A(4,14,16) 112.5738 -DE/DX = 0.0 ! ! A26 A(11,14,15) 102.8278 -DE/DX = 0.0 ! ! A27 A(11,14,16) 109.7409 -DE/DX = 0.0 ! ! A28 A(15,14,16) 108.9913 -DE/DX = 0.0 ! ! A29 A(3,17,12) 113.5125 -DE/DX = 0.0 ! ! A30 A(3,17,18) 109.9 -DE/DX = 0.0 ! ! A31 A(3,17,19) 112.4028 -DE/DX = 0.0 ! ! A32 A(12,17,18) 108.5863 -DE/DX = 0.0 ! ! A33 A(12,17,19) 107.2465 -DE/DX = 0.0 ! ! A34 A(18,17,19) 104.7547 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2461 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.7437 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.6701 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.1725 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.7152 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.4602 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.2009 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9705 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 177.2531 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.533 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) -2.2433 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8339 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -176.9297 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) -177.3821 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) 4.8542 -DE/DX = 0.0 ! ! D17 D(2,3,17,12) 141.2276 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) -96.9588 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) 19.2849 -DE/DX = 0.0 ! ! D20 D(4,3,17,12) -40.571 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) 81.2426 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) -162.5137 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0263 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.848 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 177.7557 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) -2.1186 -DE/DX = 0.0 ! ! D27 D(3,4,14,11) 48.1349 -DE/DX = 0.0 ! ! D28 D(3,4,14,15) 161.9219 -DE/DX = 0.0 ! ! D29 D(3,4,14,16) -73.8131 -DE/DX = 0.0 ! ! D30 D(5,4,14,11) -129.6133 -DE/DX = 0.0 ! ! D31 D(5,4,14,15) -15.8263 -DE/DX = 0.0 ! ! D32 D(5,4,14,16) 108.4387 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7586 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.5803 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.116 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.5451 -DE/DX = 0.0 ! ! D37 D(14,11,12,13) -82.1143 -DE/DX = 0.0 ! ! D38 D(14,11,12,17) 26.6905 -DE/DX = 0.0 ! ! D39 D(12,11,14,4) -63.2522 -DE/DX = 0.0 ! ! D40 D(12,11,14,15) 176.2657 -DE/DX = 0.0 ! ! D41 D(12,11,14,16) 60.3972 -DE/DX = 0.0 ! ! D42 D(11,12,17,3) 23.8284 -DE/DX = 0.0 ! ! D43 D(11,12,17,18) -98.7141 -DE/DX = 0.0 ! ! D44 D(11,12,17,19) 148.5964 -DE/DX = 0.0 ! ! D45 D(13,12,17,3) 137.4236 -DE/DX = 0.0 ! ! D46 D(13,12,17,18) 14.8811 -DE/DX = 0.0 ! ! D47 D(13,12,17,19) -97.8084 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001521 -1.053154 -0.141642 2 6 0 -1.710301 -1.555008 0.027433 3 6 0 -0.627947 -0.678514 0.215607 4 6 0 -0.857376 0.711236 0.211100 5 6 0 -2.155988 1.207037 0.037943 6 6 0 -3.227455 0.327909 -0.130171 7 1 0 -3.836142 -1.738942 -0.281601 8 1 0 -1.544037 -2.630580 0.021383 9 1 0 -2.331272 2.282324 0.032241 10 1 0 -4.236212 0.716309 -0.257643 11 8 0 1.335278 1.243042 -0.572966 12 16 0 2.061528 -0.259445 -0.386731 13 8 0 3.111039 -0.173831 0.631783 14 6 0 0.310183 1.647339 0.342778 15 1 0 0.082272 2.682042 0.015992 16 1 0 0.717925 1.676036 1.371570 17 6 0 0.733407 -1.217166 0.455699 18 1 0 0.946793 -1.234442 1.547846 19 1 0 0.833108 -2.270091 0.132552 --------------------------------------------------------------------- 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 2.799081 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 1.089259 2.156045 3.415294 3.888338 3.406437 8 H 2.153859 1.088364 2.165065 3.416904 3.886137 9 H 3.406594 3.887255 3.420746 2.161638 1.089495 10 H 2.160769 3.408868 3.897316 3.411200 2.157665 11 O 4.926092 4.179129 2.858055 2.388578 3.544495 12 S 5.130741 4.009578 2.787778 3.133628 4.485350 13 O 6.223728 5.051556 3.795778 4.087620 5.477319 14 C 4.300547 3.799582 2.511145 1.502271 2.523646 15 H 4.846268 4.600657 3.440580 2.192049 2.680658 16 H 4.855158 4.259417 2.948140 2.181537 3.202795 17 C 3.785948 2.503849 1.483603 2.511803 3.794719 18 H 4.298420 3.078079 2.136288 2.971124 4.227041 19 H 4.032430 2.644111 2.162105 3.428151 4.586291 6 7 8 9 10 6 C 0.000000 7 H 2.159931 0.000000 8 H 3.407275 2.478016 0.000000 9 H 2.156215 4.305080 4.975589 0.000000 10 H 1.088437 2.487748 4.304339 2.482989 0.000000 11 O 4.674620 5.976680 4.862988 3.858753 5.605210 12 S 5.327678 6.081322 4.334621 5.092428 6.374190 13 O 6.403814 7.179636 5.298862 6.000908 7.454230 14 C 3.805188 5.389689 4.673544 2.734397 4.679426 15 H 4.064185 5.915033 5.555975 2.446473 4.752713 16 H 4.431557 5.927442 5.048408 3.385113 5.302724 17 C 4.291728 4.657965 2.715349 4.670975 5.379991 18 H 4.762460 5.145664 3.237827 5.040875 5.824841 19 H 4.827712 4.717577 2.406892 5.545074 5.896511 11 12 13 14 15 11 O 0.000000 12 S 1.679164 0.000000 13 O 2.571435 1.464983 0.000000 14 C 1.432781 2.689836 3.353353 0.000000 15 H 1.996901 3.568191 4.208163 1.108757 0.000000 16 H 2.085625 2.939895 3.113887 1.107019 1.803800 17 C 2.733684 1.841419 2.602439 2.897802 3.977580 18 H 3.284311 2.436359 2.578378 3.187808 4.293346 19 H 3.618292 2.412751 3.135684 3.957765 5.010086 16 17 18 19 16 H 0.000000 17 C 3.034745 0.000000 18 H 2.924780 1.112932 0.000000 19 H 4.137675 1.105900 1.757428 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 -3.861564 -1.577177 -0.315303 8 1 0 -1.601598 -2.569752 -0.096420 9 1 0 -2.192703 2.364849 0.141917 10 1 0 -4.163277 0.888362 -0.177551 11 8 0 1.418141 1.211264 -0.579901 12 16 0 2.087369 -0.325065 -0.473042 13 8 0 3.157666 -0.325124 0.527278 14 6 0 0.426613 1.614562 0.372511 15 1 0 0.234129 2.670691 0.095232 16 1 0 0.853676 1.582201 1.393324 17 6 0 0.737669 -1.266434 0.353372 18 1 0 0.969879 -1.339908 1.439326 19 1 0 0.789611 -2.307245 -0.016803 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255106 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854125 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846410 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851093 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849140 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.558790 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779660 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.703597 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.020730 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845418 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861600 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.611935 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.790842 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.811360 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 0.145875 8 H 0.153590 9 H 0.148907 10 H 0.150860 11 O -0.558790 12 S 1.220340 13 O -0.703597 14 C -0.020730 15 H 0.154582 16 H 0.138400 17 C -0.611935 18 H 0.209158 19 H 0.188640 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 11 O -0.558790 12 S 1.220340 13 O -0.703597 14 C 0.272252 17 C -0.214137 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030180399D+02 E-N=-6.104234485888D+02 KE=-3.436857054037D+01 1|1| IMPERIAL COLLEGE-CHWS-111|FOpt|RPM6|ZDO|C8H8O2S1|SL7514|07-Mar-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-3.0015206382,-1.0531539989,-0.1416417998|C,-1.71 03014162,-1.5550081977,0.0274330074|C,-0.6279471773,-0.678513985,0.215 6065927|C,-0.8573756231,0.7112362395,0.2110995619|C,-2.1559884232,1.20 7036941,0.0379433184|C,-3.2274551593,0.3279090013,-0.130170545|H,-3.83 61416227,-1.7389418271,-0.2816014575|H,-1.5440369747,-2.6305802012,0.0 213833166|H,-2.3312721093,2.2823243552,0.0322413183|H,-4.236212374,0.7 163094509,-0.2576432787|O,1.3352776985,1.2430424041,-0.5729664178|S,2. 0615282248,-0.259445138,-0.3867314565|O,3.1110394073,-0.1738306955,0.6 31783126|C,0.3101828253,1.6473385311,0.3427780569|H,0.0822718417,2.682 0416233,0.0159919632|H,0.7179247111,1.6760361984,1.3715702852|C,0.7334 071737,-1.2171663505,0.4556993624|H,0.9467929684,-1.2344421591,1.54784 62698|H,0.8331076674,-2.2700911917,0.1325517766||Version=EM64W-G09RevD .01|State=1-A|HF=-0.0789678|RMSD=6.637e-009|RMSF=8.755e-006|Dipole=-1. 5401299,-0.4385377,-0.3393551|PG=C01 [X(C8H8O2S1)]||@ QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 07 16:45:40 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Product Opt EXO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.0015206382,-1.0531539989,-0.1416417998 C,0,-1.7103014162,-1.5550081977,0.0274330074 C,0,-0.6279471773,-0.678513985,0.2156065927 C,0,-0.8573756231,0.7112362395,0.2110995619 C,0,-2.1559884232,1.207036941,0.0379433184 C,0,-3.2274551593,0.3279090013,-0.130170545 H,0,-3.8361416227,-1.7389418271,-0.2816014575 H,0,-1.5440369747,-2.6305802012,0.0213833166 H,0,-2.3312721093,2.2823243552,0.0322413183 H,0,-4.236212374,0.7163094509,-0.2576432787 O,0,1.3352776985,1.2430424041,-0.5729664178 S,0,2.0615282248,-0.259445138,-0.3867314565 O,0,3.1110394073,-0.1738306955,0.631783126 C,0,0.3101828253,1.6473385311,0.3427780569 H,0,0.0822718417,2.6820416233,0.0159919632 H,0,0.7179247111,1.6760361984,1.3715702852 C,0,0.7334071737,-1.2171663505,0.4556993624 H,0,0.9467929684,-1.2344421591,1.5478462698 H,0,0.8331076674,-2.2700911917,0.1325517766 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(1,7) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4054 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.6792 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.4328 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.465 calculate D2E/DX2 analytically ! ! R16 R(12,17) 1.8414 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.1088 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.107 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1129 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1059 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2149 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8736 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.9115 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2978 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7383 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.962 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3052 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.1269 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 120.5438 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0405 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 119.2046 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.7165 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2311 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.9422 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.8266 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9005 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.0538 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.0448 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 119.409 calculate D2E/DX2 analytically ! ! A20 A(11,12,13) 109.5521 calculate D2E/DX2 analytically ! ! A21 A(11,12,17) 101.781 calculate D2E/DX2 analytically ! ! A22 A(13,12,17) 103.24 calculate D2E/DX2 analytically ! ! A23 A(4,14,11) 108.917 calculate D2E/DX2 analytically ! ! A24 A(4,14,15) 113.3231 calculate D2E/DX2 analytically ! ! A25 A(4,14,16) 112.5738 calculate D2E/DX2 analytically ! ! A26 A(11,14,15) 102.8278 calculate D2E/DX2 analytically ! ! A27 A(11,14,16) 109.7409 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 108.9913 calculate D2E/DX2 analytically ! ! A29 A(3,17,12) 113.5125 calculate D2E/DX2 analytically ! ! A30 A(3,17,18) 109.9 calculate D2E/DX2 analytically ! ! A31 A(3,17,19) 112.4028 calculate D2E/DX2 analytically ! ! A32 A(12,17,18) 108.5863 calculate D2E/DX2 analytically ! ! A33 A(12,17,19) 107.2465 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 104.7547 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2461 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.7437 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.6701 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.1725 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6237 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.7152 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.4602 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.2009 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.9705 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) 177.2531 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.533 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) -2.2433 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8339 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -176.9297 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) -177.3821 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) 4.8542 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,12) 141.2276 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,18) -96.9588 calculate D2E/DX2 analytically ! ! D19 D(2,3,17,19) 19.2849 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,12) -40.571 calculate D2E/DX2 analytically ! ! D21 D(4,3,17,18) 81.2426 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,19) -162.5137 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0263 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.848 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 177.7557 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) -2.1186 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,11) 48.1349 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,15) 161.9219 calculate D2E/DX2 analytically ! ! D29 D(3,4,14,16) -73.8131 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,11) -129.6133 calculate D2E/DX2 analytically ! ! D31 D(5,4,14,15) -15.8263 calculate D2E/DX2 analytically ! ! D32 D(5,4,14,16) 108.4387 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.7586 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.5803 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.116 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.5451 calculate D2E/DX2 analytically ! ! D37 D(14,11,12,13) -82.1143 calculate D2E/DX2 analytically ! ! D38 D(14,11,12,17) 26.6905 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,4) -63.2522 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,15) 176.2657 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,16) 60.3972 calculate D2E/DX2 analytically ! ! D42 D(11,12,17,3) 23.8284 calculate D2E/DX2 analytically ! ! D43 D(11,12,17,18) -98.7141 calculate D2E/DX2 analytically ! ! D44 D(11,12,17,19) 148.5964 calculate D2E/DX2 analytically ! ! D45 D(13,12,17,3) 137.4236 calculate D2E/DX2 analytically ! ! D46 D(13,12,17,18) 14.8811 calculate D2E/DX2 analytically ! ! D47 D(13,12,17,19) -97.8084 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 -3.001521 -1.053154 -0.141642 2 6 0 -1.710301 -1.555008 0.027433 3 6 0 -0.627947 -0.678514 0.215607 4 6 0 -0.857376 0.711236 0.211100 5 6 0 -2.155988 1.207037 0.037943 6 6 0 -3.227455 0.327909 -0.130171 7 1 0 -3.836142 -1.738942 -0.281601 8 1 0 -1.544037 -2.630580 0.021383 9 1 0 -2.331272 2.282324 0.032241 10 1 0 -4.236212 0.716309 -0.257643 11 8 0 1.335278 1.243042 -0.572966 12 16 0 2.061528 -0.259445 -0.386731 13 8 0 3.111039 -0.173831 0.631783 14 6 0 0.310183 1.647339 0.342778 15 1 0 0.082272 2.682042 0.015992 16 1 0 0.717925 1.676036 1.371570 17 6 0 0.733407 -1.217166 0.455699 18 1 0 0.946793 -1.234442 1.547846 19 1 0 0.833108 -2.270091 0.132552 --------------------------------------------------------------------- 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 2.799081 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 1.089259 2.156045 3.415294 3.888338 3.406437 8 H 2.153859 1.088364 2.165065 3.416904 3.886137 9 H 3.406594 3.887255 3.420746 2.161638 1.089495 10 H 2.160769 3.408868 3.897316 3.411200 2.157665 11 O 4.926092 4.179129 2.858055 2.388578 3.544495 12 S 5.130741 4.009578 2.787778 3.133628 4.485350 13 O 6.223728 5.051556 3.795778 4.087620 5.477319 14 C 4.300547 3.799582 2.511145 1.502271 2.523646 15 H 4.846268 4.600657 3.440580 2.192049 2.680658 16 H 4.855158 4.259417 2.948140 2.181537 3.202795 17 C 3.785948 2.503849 1.483603 2.511803 3.794719 18 H 4.298420 3.078079 2.136288 2.971124 4.227041 19 H 4.032430 2.644111 2.162105 3.428151 4.586291 6 7 8 9 10 6 C 0.000000 7 H 2.159931 0.000000 8 H 3.407275 2.478016 0.000000 9 H 2.156215 4.305080 4.975589 0.000000 10 H 1.088437 2.487748 4.304339 2.482989 0.000000 11 O 4.674620 5.976680 4.862988 3.858753 5.605210 12 S 5.327678 6.081322 4.334621 5.092428 6.374190 13 O 6.403814 7.179636 5.298862 6.000908 7.454230 14 C 3.805188 5.389689 4.673544 2.734397 4.679426 15 H 4.064185 5.915033 5.555975 2.446473 4.752713 16 H 4.431557 5.927442 5.048408 3.385113 5.302724 17 C 4.291728 4.657965 2.715349 4.670975 5.379991 18 H 4.762460 5.145664 3.237827 5.040875 5.824841 19 H 4.827712 4.717577 2.406892 5.545074 5.896511 11 12 13 14 15 11 O 0.000000 12 S 1.679164 0.000000 13 O 2.571435 1.464983 0.000000 14 C 1.432781 2.689836 3.353353 0.000000 15 H 1.996901 3.568191 4.208163 1.108757 0.000000 16 H 2.085625 2.939895 3.113887 1.107019 1.803800 17 C 2.733684 1.841419 2.602439 2.897802 3.977580 18 H 3.284311 2.436359 2.578378 3.187808 4.293346 19 H 3.618292 2.412751 3.135684 3.957765 5.010086 16 17 18 19 16 H 0.000000 17 C 3.034745 0.000000 18 H 2.924780 1.112932 0.000000 19 H 4.137675 1.105900 1.757428 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 -3.861564 -1.577177 -0.315303 8 1 0 -1.601598 -2.569752 -0.096420 9 1 0 -2.192703 2.364849 0.141917 10 1 0 -4.163277 0.888362 -0.177551 11 8 0 1.418141 1.211264 -0.579901 12 16 0 2.087369 -0.325065 -0.473042 13 8 0 3.157666 -0.325124 0.527278 14 6 0 0.426613 1.614562 0.372511 15 1 0 0.234129 2.670691 0.095232 16 1 0 0.853676 1.582201 1.393324 17 6 0 0.737669 -1.266434 0.353372 18 1 0 0.969879 -1.339908 1.439326 19 1 0 0.789611 -2.307245 -0.016803 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255106 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 341.1030180399 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Product Opt EXO.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) = -0.789677987138E-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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854125 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846410 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851093 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849140 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.558790 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779660 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.703597 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.020730 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845418 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861600 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.611935 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.790842 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.811360 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 0.145875 8 H 0.153590 9 H 0.148907 10 H 0.150860 11 O -0.558790 12 S 1.220340 13 O -0.703597 14 C -0.020730 15 H 0.154582 16 H 0.138400 17 C -0.611935 18 H 0.209158 19 H 0.188640 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 11 O -0.558790 12 S 1.220340 13 O -0.703597 14 C 0.272252 17 C -0.214137 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 0.181975 8 H 0.180918 9 H 0.173439 10 H 0.194149 11 O -0.760381 12 S 1.587655 13 O -0.817162 14 C 0.101601 15 H 0.129596 16 H 0.108385 17 C -0.820992 18 H 0.207808 19 H 0.214073 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 11 O -0.760381 12 S 1.587655 13 O -0.817162 14 C 0.339582 17 C -0.399112 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030180399D+02 E-N=-6.104234486077D+02 KE=-3.436857054011D+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 --- -2.2969 -1.2594 -0.9236 0.0709 0.3034 0.7660 Low frequencies --- 46.1230 115.6795 147.1054 Diagonal vibrational polarizability: 36.8175141 35.3994880 54.1962342 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 -0.06 0.04 0.17 -0.08 -0.07 0.42 -0.03 0.07 0.05 8 1 -0.05 0.01 -0.12 -0.05 -0.03 0.31 -0.10 -0.03 0.28 9 1 0.03 0.00 0.16 -0.02 0.00 -0.36 0.15 0.02 -0.19 10 1 -0.02 0.04 0.32 -0.04 -0.04 -0.06 0.11 0.11 -0.36 11 8 0.01 -0.05 -0.15 0.13 0.12 0.19 -0.08 -0.01 -0.04 12 16 0.09 0.01 0.04 0.04 0.08 -0.01 -0.02 0.02 -0.05 13 8 -0.14 0.12 0.29 0.03 -0.20 0.00 -0.09 0.17 0.02 14 6 0.02 -0.01 -0.14 -0.06 0.03 0.01 0.07 -0.10 0.16 15 1 0.01 -0.02 -0.20 -0.06 0.03 0.00 0.09 -0.04 0.39 16 1 0.05 0.05 -0.15 -0.23 0.03 0.08 0.17 -0.32 0.11 17 6 -0.01 -0.09 -0.25 -0.01 -0.01 -0.18 0.01 -0.09 -0.09 18 1 -0.06 -0.34 -0.25 0.00 -0.20 -0.19 0.10 -0.26 -0.12 19 1 -0.05 -0.01 -0.49 -0.02 0.05 -0.36 -0.03 -0.03 -0.27 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 3.1981 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 0.13 -0.05 -0.31 -0.08 0.07 -0.20 -0.01 0.07 -0.13 8 1 0.10 0.00 0.24 -0.17 0.02 0.20 -0.07 -0.05 0.03 9 1 -0.07 -0.03 0.23 -0.05 0.00 0.21 0.15 -0.04 0.10 10 1 0.05 -0.06 -0.29 -0.06 0.09 -0.22 0.10 0.07 0.06 11 8 -0.04 0.02 -0.07 -0.04 -0.10 0.04 0.21 0.13 0.16 12 16 -0.02 0.05 -0.03 0.12 -0.01 0.08 -0.15 -0.06 0.01 13 8 -0.11 -0.21 0.07 0.29 0.10 -0.12 -0.07 0.19 -0.08 14 6 -0.02 0.13 -0.09 -0.09 0.00 -0.07 -0.03 0.12 -0.13 15 1 -0.11 0.06 -0.31 -0.12 -0.06 -0.29 -0.19 0.02 -0.46 16 1 0.05 0.37 -0.12 -0.13 0.21 -0.06 -0.17 0.49 -0.05 17 6 0.02 -0.02 -0.08 -0.01 -0.06 -0.10 -0.03 -0.17 0.01 18 1 0.14 -0.24 -0.12 -0.04 -0.37 -0.13 -0.03 -0.29 0.00 19 1 -0.05 0.04 -0.27 -0.07 0.04 -0.41 -0.04 -0.14 -0.10 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 -0.15 0.15 -0.19 -0.04 0.11 0.19 -0.02 0.05 0.17 8 1 -0.29 -0.10 0.20 -0.05 -0.01 -0.42 -0.03 0.04 -0.30 9 1 0.16 -0.05 0.26 0.26 0.03 -0.40 0.08 0.03 -0.21 10 1 0.04 0.17 -0.02 0.08 0.12 0.16 -0.02 0.07 -0.12 11 8 0.08 0.11 -0.07 -0.19 0.00 -0.09 -0.02 -0.10 0.15 12 16 0.05 0.11 -0.03 -0.06 0.11 0.11 0.09 -0.03 -0.13 13 8 -0.02 -0.07 0.05 0.08 -0.11 -0.05 -0.08 0.03 0.06 14 6 -0.01 -0.11 -0.07 -0.08 0.06 -0.02 -0.13 0.03 -0.01 15 1 -0.13 -0.10 0.01 -0.23 0.01 -0.12 -0.20 -0.08 -0.41 16 1 -0.01 -0.12 -0.07 0.01 0.23 -0.06 -0.18 0.41 0.01 17 6 0.03 0.08 0.09 0.03 -0.12 0.05 0.10 0.02 0.00 18 1 0.06 0.42 0.12 0.03 -0.30 0.03 0.23 0.31 0.00 19 1 0.23 0.00 0.38 0.11 -0.05 -0.15 0.09 -0.06 0.27 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 0.00 -0.02 -0.42 -0.19 -0.10 0.43 0.11 -0.07 0.28 8 1 0.01 0.04 -0.21 0.03 0.02 -0.43 0.04 0.15 -0.26 9 1 -0.01 -0.01 -0.49 -0.05 -0.08 -0.04 -0.08 -0.04 0.24 10 1 -0.11 -0.05 0.42 0.08 0.02 -0.45 -0.18 0.02 -0.30 11 8 0.10 0.04 -0.03 0.11 0.07 -0.08 0.08 0.13 -0.07 12 16 0.04 0.01 -0.03 0.01 0.00 0.02 -0.02 -0.01 0.01 13 8 0.00 0.01 0.01 0.03 0.01 -0.01 -0.02 -0.02 0.00 14 6 0.06 -0.04 -0.02 0.13 0.03 -0.01 -0.03 -0.11 -0.06 15 1 0.07 -0.02 0.05 0.03 0.00 -0.08 -0.02 -0.04 0.22 16 1 0.08 -0.11 -0.03 0.27 0.15 -0.07 -0.05 -0.36 -0.05 17 6 -0.02 0.00 0.01 -0.09 0.06 -0.01 0.12 -0.15 0.10 18 1 0.17 -0.21 -0.05 -0.11 0.06 0.00 0.20 -0.34 0.05 19 1 -0.11 0.07 -0.21 -0.07 0.07 -0.02 0.07 -0.09 -0.07 13 14 15 A A A Frequencies -- 578.4809 643.4440 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 -0.15 -0.10 0.04 0.07 -0.17 0.16 -0.01 -0.18 8 1 -0.11 0.22 0.33 -0.05 -0.07 0.15 -0.03 0.00 0.30 9 1 0.01 -0.27 0.00 0.06 0.05 -0.32 0.07 0.00 -0.50 10 1 -0.09 0.15 0.20 -0.01 -0.01 0.08 -0.16 -0.02 0.03 11 8 -0.09 -0.02 0.01 -0.13 0.44 -0.12 0.12 -0.06 -0.03 12 16 0.02 0.00 -0.02 0.09 -0.25 0.01 -0.10 0.03 0.07 13 8 -0.01 -0.01 0.01 0.07 -0.02 0.05 -0.01 0.00 -0.03 14 6 0.09 0.19 0.11 -0.13 0.11 0.06 0.06 -0.14 -0.04 15 1 0.09 0.17 0.03 -0.46 0.12 0.31 -0.07 -0.20 -0.21 16 1 0.15 0.26 0.07 0.00 0.09 0.00 0.21 0.08 -0.10 17 6 0.09 -0.11 0.04 0.02 0.01 -0.08 0.08 0.10 -0.11 18 1 0.04 0.10 0.06 -0.12 0.20 -0.01 -0.14 0.22 -0.03 19 1 0.11 -0.16 0.24 -0.03 -0.09 0.17 0.25 0.04 0.05 16 17 18 A A A Frequencies -- 742.8813 798.4019 831.0015 Red. masses -- 4.8007 1.2224 5.2345 Frc consts -- 1.5610 0.4591 2.1298 IR Inten -- 26.7450 50.0078 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 0.02 -0.01 0.08 0.06 0.03 -0.54 -0.23 -0.13 0.05 8 1 -0.01 -0.06 0.35 0.06 0.04 -0.40 0.12 0.25 0.28 9 1 -0.14 0.11 -0.14 0.03 0.02 -0.34 -0.02 0.14 -0.22 10 1 -0.07 -0.15 0.11 0.08 0.04 -0.55 0.31 0.02 0.02 11 8 0.06 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 12 16 0.09 0.10 -0.06 0.00 0.01 0.01 -0.01 -0.01 0.00 13 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 14 6 0.02 0.00 0.01 -0.01 0.01 -0.02 -0.14 -0.19 -0.09 15 1 0.02 -0.02 -0.08 0.07 0.05 0.08 -0.21 -0.18 -0.04 16 1 0.13 0.08 -0.04 -0.05 -0.10 0.01 -0.20 -0.20 -0.05 17 6 -0.20 -0.37 0.16 -0.01 -0.05 -0.03 0.11 0.00 0.05 18 1 -0.25 -0.05 0.16 -0.04 0.15 0.00 0.09 -0.19 0.03 19 1 -0.20 -0.39 0.39 0.01 -0.11 0.18 0.07 0.05 -0.12 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 5.0139 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 -0.05 -0.03 0.15 0.18 -0.09 -0.04 -0.01 -0.03 0.41 8 1 0.01 0.02 -0.19 0.23 0.17 -0.21 -0.06 -0.03 0.54 9 1 -0.11 0.04 0.25 0.18 -0.15 0.27 0.11 -0.01 -0.53 10 1 -0.03 -0.07 0.35 0.03 0.07 0.20 0.04 0.05 -0.24 11 8 0.01 0.00 -0.01 -0.02 0.02 0.01 -0.01 -0.01 0.01 12 16 -0.03 0.01 0.04 0.02 0.02 0.00 0.00 0.00 0.01 13 8 0.04 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 14 6 0.01 0.02 -0.02 -0.08 -0.15 -0.02 -0.03 0.02 -0.04 15 1 0.08 0.05 0.07 -0.30 -0.19 -0.10 0.09 0.07 0.13 16 1 0.03 -0.07 -0.03 -0.10 0.00 -0.01 -0.09 -0.18 0.00 17 6 0.05 -0.09 -0.17 -0.22 0.02 -0.06 -0.04 -0.01 -0.06 18 1 0.21 0.51 -0.11 -0.24 0.27 -0.02 0.08 0.19 -0.05 19 1 0.07 -0.29 0.49 -0.42 -0.06 0.17 -0.11 -0.07 0.13 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 0.03 0.00 -0.24 -0.05 -0.05 0.43 -0.07 -0.03 0.55 8 1 -0.03 -0.02 0.47 0.07 0.03 -0.35 0.02 0.02 -0.28 9 1 -0.08 0.01 0.38 0.01 0.06 -0.40 -0.04 -0.03 0.40 10 1 0.03 -0.02 -0.46 -0.04 -0.07 -0.03 0.08 0.06 -0.57 11 8 -0.01 0.02 -0.02 -0.02 0.03 -0.02 0.01 -0.01 0.01 12 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 13 8 0.02 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 14 6 0.05 -0.06 0.07 0.08 -0.08 0.10 -0.03 0.02 -0.03 15 1 -0.20 -0.16 -0.23 -0.24 -0.21 -0.33 0.07 0.06 0.10 16 1 0.13 0.33 0.02 0.13 0.46 0.05 -0.03 -0.14 -0.02 17 6 0.01 -0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 0.01 18 1 0.17 0.11 -0.05 0.01 0.00 0.00 -0.07 -0.03 0.02 19 1 -0.08 -0.05 0.08 0.01 -0.01 0.02 0.04 0.01 -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 -- 79.4041 150.8176 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 -0.13 0.15 0.00 -0.19 0.19 0.00 0.00 0.00 0.01 8 1 0.09 -0.02 -0.08 0.21 0.00 0.04 0.11 0.05 0.07 9 1 0.15 0.01 -0.02 0.24 0.06 0.00 0.08 0.03 -0.01 10 1 -0.03 -0.05 0.00 -0.11 -0.21 -0.03 -0.03 -0.11 -0.02 11 8 0.04 -0.03 -0.02 0.04 -0.04 -0.01 0.13 -0.08 -0.09 12 16 -0.05 0.01 -0.03 0.15 0.00 0.15 -0.03 0.00 -0.03 13 8 0.09 0.00 0.07 -0.33 0.00 -0.29 0.05 0.00 0.05 14 6 -0.06 0.04 0.02 -0.03 0.06 0.01 -0.16 0.10 0.14 15 1 -0.10 0.04 0.15 -0.36 0.05 0.34 -0.33 0.05 0.23 16 1 0.09 -0.09 -0.04 0.29 -0.03 -0.12 0.21 0.01 -0.04 17 6 0.01 0.02 0.03 0.04 0.01 -0.03 -0.03 -0.01 -0.03 18 1 0.65 -0.06 -0.12 0.10 0.11 -0.03 -0.59 0.06 0.11 19 1 -0.60 -0.03 0.04 -0.21 -0.03 0.10 0.52 0.04 -0.06 28 29 30 A A A Frequencies -- 1104.0494 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 0.15 -0.12 0.00 0.03 -0.01 0.00 -0.27 0.51 0.00 8 1 -0.43 -0.02 -0.11 -0.13 0.00 -0.02 -0.40 0.00 -0.04 9 1 -0.39 -0.06 -0.07 -0.18 -0.02 -0.03 -0.46 -0.13 -0.06 10 1 0.12 0.14 0.02 -0.01 -0.05 -0.01 -0.08 -0.41 -0.03 11 8 0.10 -0.04 -0.09 -0.04 -0.01 0.09 -0.01 0.01 0.00 12 16 0.02 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 13 8 -0.05 0.00 -0.05 0.02 0.00 0.02 0.00 0.00 0.00 14 6 -0.12 0.04 0.12 0.03 -0.01 -0.09 0.01 -0.02 0.00 15 1 -0.21 -0.02 0.04 -0.48 0.01 0.34 0.07 -0.02 -0.08 16 1 0.09 0.10 0.01 0.68 -0.01 -0.34 -0.15 -0.03 0.07 17 6 -0.04 0.03 0.02 0.00 0.00 0.01 0.01 0.00 -0.01 18 1 0.50 0.01 -0.11 -0.04 -0.03 0.01 -0.12 -0.02 0.03 19 1 -0.33 0.01 -0.03 -0.01 0.01 -0.01 0.03 -0.01 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 -0.29 0.37 -0.01 -0.04 0.08 0.00 0.20 -0.28 0.01 8 1 0.40 -0.04 0.05 0.20 0.03 0.00 -0.37 -0.05 -0.04 9 1 -0.32 -0.10 -0.05 -0.05 -0.01 -0.01 -0.30 -0.02 -0.04 10 1 0.23 0.59 0.07 -0.03 -0.08 -0.01 0.22 0.50 0.06 11 8 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 13 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 -0.05 0.01 0.00 -0.01 -0.01 0.03 0.01 -0.01 15 1 -0.15 -0.07 -0.03 0.01 0.01 0.03 0.03 0.01 0.02 16 1 0.03 0.00 -0.02 0.00 0.02 -0.01 -0.06 0.00 0.03 17 6 0.05 -0.03 0.00 -0.06 -0.06 0.04 0.03 -0.02 0.01 18 1 -0.02 -0.08 0.01 0.37 0.57 -0.02 -0.26 0.33 0.09 19 1 0.14 -0.05 0.10 0.34 0.19 -0.56 -0.26 0.07 -0.26 34 35 36 A A A Frequencies -- 1245.9274 1265.1450 1268.5965 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 0.34 -0.42 0.01 -0.05 0.03 0.00 0.02 -0.01 0.00 8 1 -0.07 -0.01 -0.01 0.17 0.00 0.03 0.01 0.02 0.00 9 1 -0.29 -0.04 -0.04 -0.13 0.01 0.00 -0.04 -0.02 0.00 10 1 0.00 0.00 0.00 -0.12 -0.20 -0.02 0.07 0.12 0.02 11 8 0.00 -0.01 0.00 0.02 -0.03 -0.02 0.00 0.00 0.00 12 16 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 6 0.01 -0.01 -0.02 0.05 -0.01 -0.04 -0.04 -0.06 -0.03 15 1 -0.27 -0.05 0.05 -0.40 0.03 0.47 0.44 0.17 0.48 16 1 -0.27 -0.11 0.10 -0.50 0.26 0.21 0.05 0.67 -0.03 17 6 -0.02 0.00 0.00 0.05 -0.01 0.01 -0.04 0.02 -0.01 18 1 0.31 -0.26 -0.09 -0.18 0.11 0.06 0.10 -0.13 -0.04 19 1 0.45 -0.04 0.21 -0.28 0.01 -0.09 0.14 -0.01 0.10 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 -- 24.4453 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 -0.01 0.04 0.00 -0.21 0.28 -0.01 -0.34 0.17 -0.03 8 1 0.65 0.12 0.09 -0.34 -0.01 -0.04 -0.44 -0.15 -0.07 9 1 -0.63 -0.05 -0.08 0.39 0.04 0.05 -0.47 0.08 -0.05 10 1 0.05 0.08 0.01 0.17 0.33 0.04 -0.22 -0.09 -0.03 11 8 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.02 0.01 0.01 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 14 6 0.09 0.09 0.00 0.12 0.05 -0.02 -0.09 -0.06 -0.02 15 1 0.03 0.03 -0.08 -0.40 -0.02 0.16 0.07 -0.03 -0.07 16 1 -0.01 -0.14 0.03 -0.27 -0.01 0.13 -0.01 -0.09 -0.03 17 6 -0.09 0.06 -0.01 -0.10 0.02 -0.01 -0.20 0.07 -0.02 18 1 0.05 -0.14 -0.04 0.19 -0.09 -0.07 0.05 -0.03 -0.05 19 1 -0.07 0.00 0.10 0.30 0.01 0.08 0.17 0.05 0.03 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 -0.23 0.47 0.00 0.20 -0.13 0.02 0.11 -0.02 0.01 8 1 -0.04 0.15 0.00 0.49 0.01 0.06 0.03 -0.08 0.00 9 1 0.04 0.16 0.01 0.46 0.10 0.06 -0.10 0.09 0.00 10 1 0.13 0.52 0.05 0.16 0.15 0.03 0.06 0.12 0.02 11 8 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.07 -0.02 -0.01 -0.04 -0.06 -0.02 0.00 0.03 0.00 15 1 0.07 0.01 -0.04 -0.15 -0.05 -0.03 0.17 0.03 0.02 16 1 -0.02 -0.08 0.00 -0.08 -0.06 0.03 0.04 0.00 -0.02 17 6 0.08 0.00 0.01 -0.09 0.06 -0.01 -0.01 -0.03 -0.01 18 1 0.01 -0.04 0.00 -0.08 0.01 0.02 0.03 0.04 -0.01 19 1 -0.12 -0.01 0.00 -0.13 0.03 -0.03 0.23 0.01 0.04 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 67.7506 87.7234 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 -0.01 0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.14 0.06 0.02 0.00 0.01 0.00 0.00 0.00 0.00 9 1 -0.13 -0.04 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 10 1 -0.08 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.00 0.01 -0.01 0.02 -0.03 0.03 -0.04 0.06 15 1 -0.12 -0.02 0.01 0.04 -0.22 0.04 -0.09 0.52 -0.10 16 1 0.02 0.07 -0.02 0.12 0.01 0.30 -0.28 -0.01 -0.68 17 6 -0.03 0.01 -0.01 0.01 0.04 0.07 0.00 0.02 0.03 18 1 -0.04 0.02 0.03 -0.16 0.08 -0.72 -0.07 0.03 -0.31 19 1 0.00 0.00 -0.02 0.04 -0.51 -0.15 0.02 -0.23 -0.07 46 47 48 A A A Frequencies -- 2720.0088 2734.2795 2747.4324 Red. masses -- 1.0458 1.0503 1.0696 Frc consts -- 4.5589 4.6264 4.7569 IR Inten -- 60.5089 89.7786 13.9357 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 0.01 0.01 0.00 0.00 0.00 0.00 -0.45 -0.33 -0.08 8 1 0.00 0.00 0.00 -0.01 0.12 0.01 -0.04 0.34 0.02 9 1 0.01 -0.06 0.00 0.00 -0.01 0.00 -0.07 0.52 0.02 10 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.48 -0.21 0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.15 0.76 -0.19 -0.01 0.05 -0.01 -0.01 0.03 -0.01 16 1 0.23 -0.03 0.54 0.02 0.00 0.04 0.01 0.00 0.02 17 6 0.00 0.00 0.00 -0.01 0.06 -0.02 0.00 0.00 0.00 18 1 -0.01 0.00 -0.04 0.12 -0.03 0.57 -0.01 0.00 -0.03 19 1 0.00 0.06 0.02 0.04 -0.74 -0.27 0.00 0.05 0.02 49 50 51 A A A Frequencies -- 2752.1064 2757.7928 2766.7613 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8024 4.8671 IR Inten -- 64.7526 213.3223 135.8298 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 0.48 0.36 0.09 0.15 0.11 0.03 0.41 0.31 0.07 8 1 0.04 -0.32 -0.02 -0.08 0.71 0.04 -0.06 0.48 0.03 9 1 -0.09 0.69 0.03 -0.04 0.31 0.01 0.04 -0.35 -0.01 10 1 0.15 -0.07 0.01 -0.53 0.23 -0.05 0.54 -0.23 0.05 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 16 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.04 19 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 0.06 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.066522620.916413181.08866 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 16.185936 37.269496 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 0.321745 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 -0.413235 -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 0.368779 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 0.000007427 -0.000020772 -0.000001942 2 6 -0.000023246 -0.000008518 0.000000191 3 6 0.000016700 0.000002901 0.000000426 4 6 0.000018482 -0.000005420 0.000004720 5 6 -0.000023709 0.000006314 -0.000000427 6 6 -0.000003651 0.000021214 0.000001090 7 1 -0.000003486 0.000000956 0.000001838 8 1 0.000003176 -0.000001985 -0.000003323 9 1 0.000001773 0.000003232 -0.000002013 10 1 -0.000002135 -0.000002472 -0.000000679 11 8 0.000008002 0.000002921 0.000004808 12 16 0.000015712 0.000008242 0.000009655 13 8 -0.000011525 0.000000076 -0.000012515 14 6 -0.000005827 0.000000860 -0.000014903 15 1 0.000002097 0.000001301 0.000000004 16 1 0.000004733 0.000001419 0.000008699 17 6 -0.000012732 -0.000008817 0.000002843 18 1 0.000005397 -0.000000015 -0.000000542 19 1 0.000002811 -0.000001439 0.000002069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023709 RMS 0.000008755 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025193 RMS 0.000005048 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)= 0.00010472 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 3.17316 0.00000 0.00000 -0.00002 -0.00002 3.17314 R14 2.70756 0.00000 0.00000 -0.00001 -0.00001 2.70755 R15 2.76842 -0.00002 0.00000 -0.00004 -0.00004 2.76838 R16 3.47978 0.00001 0.00000 0.00007 0.00007 3.47985 R17 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 R18 2.09196 0.00001 0.00000 0.00005 0.00005 2.09201 R19 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 R20 2.08985 0.00000 0.00000 0.00000 0.00000 2.08984 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 2.08408 0.00000 0.00000 0.00006 0.00006 2.08414 A20 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A21 1.77641 0.00000 0.00000 0.00004 0.00004 1.77646 A22 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A23 1.90096 0.00000 0.00000 0.00009 0.00009 1.90105 A24 1.97786 0.00000 0.00000 0.00001 0.00001 1.97787 A25 1.96478 0.00000 0.00000 -0.00002 -0.00002 1.96476 A26 1.79468 0.00000 0.00000 -0.00002 -0.00002 1.79466 A27 1.91534 0.00000 0.00000 -0.00004 -0.00004 1.91530 A28 1.90226 0.00000 0.00000 -0.00002 -0.00002 1.90223 A29 1.98117 0.00000 0.00000 0.00001 0.00001 1.98117 A30 1.91812 0.00000 0.00000 0.00004 0.00004 1.91816 A31 1.96180 0.00000 0.00000 0.00005 0.00005 1.96184 A32 1.89519 -0.00001 0.00000 -0.00008 -0.00008 1.89511 A33 1.87180 0.00000 0.00000 -0.00001 -0.00001 1.87180 A34 1.82831 0.00000 0.00000 -0.00002 -0.00002 1.82830 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 2.46489 0.00000 0.00000 0.00014 0.00014 2.46502 D18 -1.69225 0.00000 0.00000 0.00007 0.00007 -1.69218 D19 0.33659 0.00000 0.00000 0.00010 0.00010 0.33669 D20 -0.70810 0.00000 0.00000 0.00011 0.00011 -0.70799 D21 1.41795 0.00000 0.00000 0.00004 0.00004 1.41800 D22 -2.83640 0.00000 0.00000 0.00008 0.00008 -2.83632 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 0.84011 0.00000 0.00000 -0.00014 -0.00014 0.83997 D28 2.82607 0.00000 0.00000 -0.00010 -0.00010 2.82597 D29 -1.28828 0.00000 0.00000 -0.00014 -0.00014 -1.28842 D30 -2.26218 0.00000 0.00000 -0.00019 -0.00019 -2.26237 D31 -0.27622 0.00000 0.00000 -0.00015 -0.00015 -0.27637 D32 1.89261 0.00000 0.00000 -0.00019 -0.00019 1.89243 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 -1.43317 0.00000 0.00000 -0.00019 -0.00019 -1.43336 D38 0.46584 0.00000 0.00000 -0.00017 -0.00017 0.46567 D39 -1.10396 0.00000 0.00000 0.00027 0.00027 -1.10369 D40 3.07642 0.00000 0.00000 0.00022 0.00022 3.07664 D41 1.05413 0.00000 0.00000 0.00027 0.00027 1.05441 D42 0.41588 0.00000 0.00000 -0.00001 -0.00001 0.41588 D43 -1.72289 0.00000 0.00000 -0.00001 -0.00001 -1.72290 D44 2.59350 0.00000 0.00000 0.00005 0.00005 2.59355 D45 2.39849 0.00000 0.00000 0.00001 0.00001 2.39850 D46 0.25972 0.00000 0.00000 0.00001 0.00001 0.25973 D47 -1.70708 0.00000 0.00000 0.00007 0.00007 -1.70701 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=-7.613901D-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(1,7) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,17) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,14) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0884 -DE/DX = 0.0 ! ! R13 R(11,12) 1.6792 -DE/DX = 0.0 ! ! R14 R(11,14) 1.4328 -DE/DX = 0.0 ! ! R15 R(12,13) 1.465 -DE/DX = 0.0 ! ! R16 R(12,17) 1.8414 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1088 -DE/DX = 0.0 ! ! R18 R(14,16) 1.107 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1129 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1059 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2149 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8736 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.9115 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2978 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7383 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.962 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3052 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.1269 -DE/DX = 0.0 ! ! A9 A(4,3,17) 120.5438 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0405 -DE/DX = 0.0 ! ! A11 A(3,4,14) 119.2046 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.7165 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2311 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.9422 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.8266 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9005 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.0538 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.0448 -DE/DX = 0.0 ! ! A19 A(12,11,14) 119.409 -DE/DX = 0.0 ! ! A20 A(11,12,13) 109.5521 -DE/DX = 0.0 ! ! A21 A(11,12,17) 101.781 -DE/DX = 0.0 ! ! A22 A(13,12,17) 103.24 -DE/DX = 0.0 ! ! A23 A(4,14,11) 108.917 -DE/DX = 0.0 ! ! A24 A(4,14,15) 113.3231 -DE/DX = 0.0 ! ! A25 A(4,14,16) 112.5738 -DE/DX = 0.0 ! ! A26 A(11,14,15) 102.8278 -DE/DX = 0.0 ! ! A27 A(11,14,16) 109.7409 -DE/DX = 0.0 ! ! A28 A(15,14,16) 108.9913 -DE/DX = 0.0 ! ! A29 A(3,17,12) 113.5125 -DE/DX = 0.0 ! ! A30 A(3,17,18) 109.9 -DE/DX = 0.0 ! ! A31 A(3,17,19) 112.4028 -DE/DX = 0.0 ! ! A32 A(12,17,18) 108.5863 -DE/DX = 0.0 ! ! A33 A(12,17,19) 107.2465 -DE/DX = 0.0 ! ! A34 A(18,17,19) 104.7547 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2461 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.7437 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.6701 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.1725 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.7152 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.4602 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.2009 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9705 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 177.2531 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.533 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) -2.2433 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8339 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -176.9297 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) -177.3821 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) 4.8542 -DE/DX = 0.0 ! ! D17 D(2,3,17,12) 141.2276 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) -96.9588 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) 19.2849 -DE/DX = 0.0 ! ! D20 D(4,3,17,12) -40.571 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) 81.2426 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) -162.5137 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0263 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.848 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 177.7557 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) -2.1186 -DE/DX = 0.0 ! ! D27 D(3,4,14,11) 48.1349 -DE/DX = 0.0 ! ! D28 D(3,4,14,15) 161.9219 -DE/DX = 0.0 ! ! D29 D(3,4,14,16) -73.8131 -DE/DX = 0.0 ! ! D30 D(5,4,14,11) -129.6133 -DE/DX = 0.0 ! ! D31 D(5,4,14,15) -15.8263 -DE/DX = 0.0 ! ! D32 D(5,4,14,16) 108.4387 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7586 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.5803 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.116 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.5451 -DE/DX = 0.0 ! ! D37 D(14,11,12,13) -82.1143 -DE/DX = 0.0 ! ! D38 D(14,11,12,17) 26.6905 -DE/DX = 0.0 ! ! D39 D(12,11,14,4) -63.2522 -DE/DX = 0.0 ! ! D40 D(12,11,14,15) 176.2657 -DE/DX = 0.0 ! ! D41 D(12,11,14,16) 60.3972 -DE/DX = 0.0 ! ! D42 D(11,12,17,3) 23.8284 -DE/DX = 0.0 ! ! D43 D(11,12,17,18) -98.7141 -DE/DX = 0.0 ! ! D44 D(11,12,17,19) 148.5964 -DE/DX = 0.0 ! ! D45 D(13,12,17,3) 137.4236 -DE/DX = 0.0 ! ! D46 D(13,12,17,18) 14.8811 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 07 16:45:47 2017.