Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12020. 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 15-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\irc product cl ean up.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 -2.99838 -1.05567 -0.16218 C -1.7103 -1.55623 0.03557 C -0.63462 -0.6767 0.24041 C -0.86572 0.71336 0.23132 C -2.16016 1.20741 0.02927 C -3.2259 0.32512 -0.16122 H 0.83454 -2.26689 0.22741 H -3.82928 -1.7428 -0.3173 H -1.5421 -2.63146 0.03666 C 0.73117 -1.19764 0.48879 C 0.30523 1.6423 0.38405 H -2.33709 2.28234 0.01714 H -4.23201 0.71156 -0.31388 H 0.71795 1.64054 1.41097 O 3.15616 -0.24164 0.46506 O 1.32448 1.25986 -0.54729 S 2.01565 -0.27016 -0.45225 H 0.97277 -1.1486 1.57314 H 0.08051 2.68657 0.08702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.396 estimate D2E/DX2 ! ! R2 R(1,6) 1.3994 estimate D2E/DX2 ! ! R3 R(1,8) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4045 estimate D2E/DX2 ! ! R5 R(2,9) 1.0883 estimate D2E/DX2 ! ! R6 R(3,4) 1.4092 estimate D2E/DX2 ! ! R7 R(3,10) 1.4827 estimate D2E/DX2 ! ! R8 R(4,5) 1.4002 estimate D2E/DX2 ! ! R9 R(4,11) 1.5025 estimate D2E/DX2 ! ! R10 R(5,6) 1.3966 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0885 estimate D2E/DX2 ! ! R13 R(7,10) 1.1056 estimate D2E/DX2 ! ! R14 R(10,17) 1.8427 estimate D2E/DX2 ! ! R15 R(10,18) 1.112 estimate D2E/DX2 ! ! R16 R(11,14) 1.1068 estimate D2E/DX2 ! ! R17 R(11,16) 1.4327 estimate D2E/DX2 ! ! R18 R(11,19) 1.1087 estimate D2E/DX2 ! ! R19 R(15,17) 1.4639 estimate D2E/DX2 ! ! R20 R(16,17) 1.6816 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.2459 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.8542 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.8999 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1846 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.8021 estimate D2E/DX2 ! ! A6 A(3,2,9) 120.0123 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.4186 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.6566 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.9158 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0404 estimate D2E/DX2 ! ! A11 A(3,4,11) 118.7785 estimate D2E/DX2 ! ! A12 A(5,4,11) 121.1322 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.1486 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9929 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.8582 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9575 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0306 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0112 estimate D2E/DX2 ! ! A19 A(3,10,7) 112.7259 estimate D2E/DX2 ! ! A20 A(3,10,17) 112.315 estimate D2E/DX2 ! ! A21 A(3,10,18) 110.3641 estimate D2E/DX2 ! ! A22 A(7,10,17) 107.5101 estimate D2E/DX2 ! ! A23 A(7,10,18) 104.6473 estimate D2E/DX2 ! ! A24 A(17,10,18) 108.9248 estimate D2E/DX2 ! ! A25 A(4,11,14) 112.5796 estimate D2E/DX2 ! ! A26 A(4,11,16) 108.8646 estimate D2E/DX2 ! ! A27 A(4,11,19) 113.3995 estimate D2E/DX2 ! ! A28 A(14,11,16) 109.7222 estimate D2E/DX2 ! ! A29 A(14,11,19) 109.006 estimate D2E/DX2 ! ! A30 A(16,11,19) 102.7956 estimate D2E/DX2 ! ! A31 A(11,16,17) 119.9049 estimate D2E/DX2 ! ! A32 A(10,17,15) 103.4662 estimate D2E/DX2 ! ! A33 A(10,17,16) 101.5554 estimate D2E/DX2 ! ! A34 A(15,17,16) 109.7496 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.1707 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.802 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.8 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.1687 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.4262 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.8843 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.6032 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0863 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.6166 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 178.2989 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.7529 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -1.3316 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.4715 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -177.0142 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -178.4522 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 4.0621 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 15.253 estimate D2E/DX2 ! ! D18 D(2,3,10,17) 136.8884 estimate D2E/DX2 ! ! D19 D(2,3,10,18) -101.3557 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -165.8369 estimate D2E/DX2 ! ! D21 D(4,3,10,17) -44.2015 estimate D2E/DX2 ! ! D22 D(4,3,10,18) 77.5544 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.1204 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.6766 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 177.5458 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -2.2512 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -71.7413 estimate D2E/DX2 ! ! D28 D(3,4,11,16) 50.15 estimate D2E/DX2 ! ! D29 D(3,4,11,19) 163.9081 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 110.8015 estimate D2E/DX2 ! ! D31 D(5,4,11,16) -127.3072 estimate D2E/DX2 ! ! D32 D(5,4,11,19) -13.5491 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.5707 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 179.7398 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.2266 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.4629 estimate D2E/DX2 ! ! D37 D(3,10,17,15) 143.9449 estimate D2E/DX2 ! ! D38 D(3,10,17,16) 30.1409 estimate D2E/DX2 ! ! D39 D(7,10,17,15) -91.4877 estimate D2E/DX2 ! ! D40 D(7,10,17,16) 154.7083 estimate D2E/DX2 ! ! D41 D(18,10,17,15) 21.372 estimate D2E/DX2 ! ! D42 D(18,10,17,16) -92.432 estimate D2E/DX2 ! ! D43 D(4,11,16,17) -61.0007 estimate D2E/DX2 ! ! D44 D(14,11,16,17) 62.6095 estimate D2E/DX2 ! ! D45 D(19,11,16,17) 178.4704 estimate D2E/DX2 ! ! D46 D(11,16,17,10) 20.9021 estimate D2E/DX2 ! ! D47 D(11,16,17,15) -88.1211 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 -2.998382 -1.055666 -0.162177 2 6 0 -1.710298 -1.556229 0.035572 3 6 0 -0.634618 -0.676695 0.240411 4 6 0 -0.865721 0.713361 0.231318 5 6 0 -2.160156 1.207408 0.029273 6 6 0 -3.225898 0.325124 -0.161218 7 1 0 0.834539 -2.266888 0.227406 8 1 0 -3.829280 -1.742796 -0.317295 9 1 0 -1.542097 -2.631464 0.036661 10 6 0 0.731168 -1.197638 0.488785 11 6 0 0.305233 1.642301 0.384048 12 1 0 -2.337091 2.282335 0.017135 13 1 0 -4.232005 0.711564 -0.313875 14 1 0 0.717949 1.640544 1.410967 15 8 0 3.156160 -0.241636 0.465064 16 8 0 1.324481 1.259856 -0.547292 17 16 0 2.015645 -0.270158 -0.452250 18 1 0 0.972773 -1.148603 1.573136 19 1 0 0.080506 2.686566 0.087015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396004 0.000000 3 C 2.427566 1.404502 0.000000 4 C 2.798667 2.429540 1.409165 0.000000 5 C 2.420905 2.800018 2.433452 1.400167 0.000000 6 C 1.399409 2.423893 2.807077 2.423891 1.396609 7 H 4.038579 2.649157 2.165019 3.431149 4.591099 8 H 1.089312 2.156248 3.413718 3.887977 3.407314 9 H 2.154865 1.088312 2.164753 3.418074 3.888315 10 C 3.788595 2.508933 1.482715 2.503650 3.788819 11 C 4.300146 3.796629 2.506331 1.502461 2.528466 12 H 3.407596 3.889445 3.421129 2.161593 1.089459 13 H 2.160542 3.409399 3.895599 3.410148 2.157816 14 H 4.853395 4.243519 2.927326 2.181571 3.221828 15 O 6.239749 5.059153 3.822269 4.140312 5.527464 16 O 4.919055 4.180903 2.865096 2.387860 3.532403 17 S 5.083467 3.971725 2.769286 3.120392 4.455601 18 H 4.334746 3.119156 2.140691 2.940654 4.213021 19 H 4.852417 4.605533 3.441868 2.193104 2.685481 6 7 8 9 10 6 C 0.000000 7 H 4.832877 0.000000 8 H 2.159797 4.724678 0.000000 9 H 3.408189 2.411990 2.479157 0.000000 10 C 4.289485 1.105577 4.663116 2.725437 0.000000 11 C 3.808038 3.947969 5.389338 4.668873 2.873612 12 H 2.156957 5.549674 4.305828 4.977732 4.663355 13 H 1.088527 5.902036 2.487184 4.305150 5.377955 14 H 4.444775 4.084414 5.925468 5.024597 2.984271 15 O 6.437710 3.089992 7.187624 5.288518 2.606739 16 O 4.661408 3.643916 5.969093 4.868331 2.732170 17 S 5.283260 2.417411 6.029098 4.297945 1.842728 18 H 4.775845 1.755181 5.194854 3.299122 1.112023 19 H 4.070668 5.012483 5.921920 5.560289 3.958765 11 12 13 14 15 11 C 0.000000 12 H 2.743382 0.000000 13 H 4.684004 2.483463 0.000000 14 H 1.106752 3.418762 5.323545 0.000000 15 O 3.418123 6.061920 7.490015 3.222143 0.000000 16 O 1.432664 3.843325 5.588349 2.085086 2.575731 17 S 2.698593 5.067727 6.325825 2.967554 1.463917 18 H 3.106233 5.014746 5.840441 2.805455 2.611052 19 H 1.108702 2.452154 4.760157 1.803703 4.263442 16 17 18 19 16 O 0.000000 17 S 1.681572 0.000000 18 H 3.228094 2.441605 0.000000 19 H 1.996327 3.574603 4.208707 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 -2.980962 -0.947927 -0.189098 2 6 0 -1.708977 -1.497468 -0.019143 3 6 0 -0.603058 -0.661685 0.206771 4 6 0 -0.787594 0.734764 0.247051 5 6 0 -2.066176 1.278156 0.072633 6 6 0 -3.162153 0.438802 -0.139118 7 1 0 0.811958 -2.298369 0.127405 8 1 0 -3.835455 -1.601360 -0.360762 9 1 0 -1.576832 -2.577093 -0.056155 10 6 0 0.746261 -1.235904 0.425986 11 6 0 0.414827 1.618528 0.421794 12 1 0 -2.207138 2.358143 0.098663 13 1 0 -4.155825 0.863442 -0.270222 14 1 0 0.834503 1.567746 1.444630 15 8 0 3.201645 -0.360656 0.415012 16 8 0 1.414102 1.234736 -0.530402 17 16 0 2.054357 -0.319736 -0.493344 18 1 0 0.997030 -1.232249 1.509358 19 1 0 0.223061 2.679276 0.162451 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4187439 0.6905283 0.5684641 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 341.0669001840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788727334888E-01 A.U. after 21 cycles NFock= 20 Conv=0.85D-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 -- -1.15977 -1.11229 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87083 -0.80671 -0.78776 -0.71687 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61064 -0.58660 -0.56317 Alpha occ. eigenvalues -- -0.54452 -0.53554 -0.52747 -0.51853 -0.49440 Alpha occ. eigenvalues -- -0.47643 -0.46802 -0.45626 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36631 -0.35907 -0.32606 Alpha virt. eigenvalues -- -0.00519 -0.00221 0.01036 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11277 0.12338 0.13330 0.15699 Alpha virt. eigenvalues -- 0.16408 0.16873 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19027 0.19522 0.19905 0.20429 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21502 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 4.110842 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206682 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.906998 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.102329 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123448 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167079 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 0.810694 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853987 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846070 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611404 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.018047 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850886 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848980 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.863588 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.699645 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.562122 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779401 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.792083 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.845716 Mulliken charges: 1 1 C -0.110842 2 C -0.206682 3 C 0.093002 4 C -0.102329 5 C -0.123448 6 C -0.167079 7 H 0.189306 8 H 0.146013 9 H 0.153930 10 C -0.611404 11 C -0.018047 12 H 0.149114 13 H 0.151020 14 H 0.136412 15 O -0.699645 16 O -0.562122 17 S 1.220599 18 H 0.207917 19 H 0.154284 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035171 2 C -0.052752 3 C 0.093002 4 C -0.102329 5 C 0.025666 6 C -0.016059 10 C -0.214181 11 C 0.272648 15 O -0.699645 16 O -0.562122 17 S 1.220599 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0863 Y= -0.8271 Z= -0.6341 Tot= 4.2171 N-N= 3.410669001840D+02 E-N=-6.103381251121D+02 KE=-3.436847580395D+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 -0.000012176 0.000021778 0.000066147 2 6 -0.000049401 0.000018649 -0.000051629 3 6 -0.000000781 -0.000016838 -0.000086245 4 6 -0.000013450 -0.000008768 -0.000041562 5 6 0.000019048 -0.000011742 0.000077579 6 6 -0.000014125 0.000017582 0.000130848 7 1 -0.000004212 0.000042113 -0.000017794 8 1 0.000001296 0.000003959 0.000009268 9 1 -0.000007357 0.000006518 -0.000008959 10 6 0.000020953 -0.000080361 -0.000141622 11 6 0.000015240 -0.000020828 -0.000097648 12 1 0.000005380 -0.000005136 0.000010870 13 1 0.000014391 -0.000003632 0.000021391 14 1 0.000002857 0.000001280 -0.000011453 15 8 -0.000231183 0.000127672 0.000183210 16 8 0.000004159 -0.000075888 -0.000145777 17 16 0.000258957 0.000007423 0.000170596 18 1 -0.000010991 -0.000020120 -0.000056977 19 1 0.000001395 -0.000003662 -0.000010243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258957 RMS 0.000074374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000318044 RMS 0.000098363 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 0.06436 0.06663 0.06840 Eigenvalues --- 0.07360 0.10013 0.11110 0.11498 0.11780 Eigenvalues --- 0.14865 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19114 0.22000 0.22277 0.22784 0.23267 Eigenvalues --- 0.23755 0.24631 0.31244 0.32387 0.32738 Eigenvalues --- 0.32946 0.33006 0.33073 0.34875 0.34892 Eigenvalues --- 0.34983 0.35008 0.36475 0.39019 0.40296 Eigenvalues --- 0.41554 0.44307 0.45351 0.45854 0.46128 Eigenvalues --- 0.89984 RFO step: Lambda=-4.06824929D-05 EMin= 7.99082554D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01056595 RMS(Int)= 0.00006928 Iteration 2 RMS(Cart)= 0.00008448 RMS(Int)= 0.00001050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001050 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 2.64434 R3 2.05850 0.00000 0.00000 -0.00001 -0.00001 2.05849 R4 2.65412 0.00003 0.00000 0.00017 0.00017 2.65429 R5 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R6 2.66294 -0.00002 0.00000 0.00029 0.00028 2.66322 R7 2.80192 0.00003 0.00000 0.00049 0.00049 2.80242 R8 2.64593 -0.00006 0.00000 -0.00009 -0.00009 2.64584 R9 2.83924 0.00001 0.00000 -0.00019 -0.00018 2.83906 R10 2.63921 -0.00004 0.00000 -0.00019 -0.00019 2.63902 R11 2.05878 -0.00001 0.00000 -0.00002 -0.00002 2.05876 R12 2.05702 -0.00002 0.00000 -0.00005 -0.00005 2.05697 R13 2.08924 -0.00004 0.00000 -0.00011 -0.00011 2.08913 R14 3.48225 -0.00007 0.00000 -0.00009 -0.00009 3.48216 R15 2.10142 -0.00006 0.00000 -0.00018 -0.00018 2.10124 R16 2.09146 -0.00001 0.00000 -0.00003 -0.00003 2.09143 R17 2.70734 0.00000 0.00000 -0.00022 -0.00021 2.70713 R18 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 R19 2.76640 -0.00006 0.00000 -0.00007 -0.00007 2.76633 R20 3.17771 -0.00007 0.00000 -0.00046 -0.00046 3.17725 A1 2.09869 0.00001 0.00000 -0.00001 -0.00001 2.09867 A2 2.09185 0.00000 0.00000 0.00002 0.00002 2.09187 A3 2.09265 -0.00001 0.00000 0.00000 0.00000 2.09264 A4 2.09762 -0.00002 0.00000 0.00035 0.00034 2.09796 A5 2.09094 0.00000 0.00000 -0.00024 -0.00024 2.09070 A6 2.09461 0.00002 0.00000 -0.00014 -0.00014 2.09447 A7 2.08425 -0.00002 0.00000 -0.00055 -0.00055 2.08370 A8 2.10586 0.00020 0.00000 -0.00077 -0.00076 2.10509 A9 2.09293 -0.00018 0.00000 0.00121 0.00118 2.09411 A10 2.09510 0.00003 0.00000 0.00008 0.00008 2.09519 A11 2.07308 0.00003 0.00000 0.00131 0.00129 2.07436 A12 2.11416 -0.00007 0.00000 -0.00131 -0.00129 2.11286 A13 2.09699 0.00001 0.00000 0.00026 0.00026 2.09725 A14 2.09427 -0.00001 0.00000 -0.00017 -0.00017 2.09410 A15 2.09192 0.00000 0.00000 -0.00009 -0.00009 2.09183 A16 2.09365 0.00000 0.00000 -0.00019 -0.00019 2.09347 A17 2.09493 0.00001 0.00000 0.00011 0.00011 2.09504 A18 2.09459 0.00000 0.00000 0.00007 0.00007 2.09466 A19 1.96744 0.00006 0.00000 0.00021 0.00021 1.96765 A20 1.96027 0.00022 0.00000 0.00343 0.00339 1.96366 A21 1.92622 -0.00018 0.00000 -0.00174 -0.00173 1.92448 A22 1.87641 -0.00001 0.00000 0.00037 0.00039 1.87679 A23 1.82644 0.00003 0.00000 -0.00058 -0.00058 1.82586 A24 1.90110 -0.00014 0.00000 -0.00202 -0.00201 1.89909 A25 1.96489 -0.00007 0.00000 -0.00021 -0.00022 1.96467 A26 1.90005 0.00028 0.00000 0.00155 0.00153 1.90157 A27 1.97919 -0.00004 0.00000 -0.00041 -0.00040 1.97880 A28 1.91501 -0.00017 0.00000 -0.00112 -0.00111 1.91390 A29 1.90251 0.00002 0.00000 -0.00021 -0.00021 1.90230 A30 1.79412 -0.00001 0.00000 0.00042 0.00043 1.79455 A31 2.09273 -0.00023 0.00000 -0.00129 -0.00134 2.09140 A32 1.80583 -0.00020 0.00000 -0.00147 -0.00146 1.80436 A33 1.77248 0.00009 0.00000 0.00074 0.00068 1.77315 A34 1.91549 -0.00007 0.00000 -0.00207 -0.00205 1.91344 D1 0.00298 0.00004 0.00000 0.00173 0.00173 0.00471 D2 3.13814 -0.00005 0.00000 -0.00292 -0.00291 3.13522 D3 -3.13810 0.00006 0.00000 0.00284 0.00284 -3.13526 D4 -0.00294 -0.00003 0.00000 -0.00180 -0.00180 -0.00475 D5 0.00744 0.00004 0.00000 0.00187 0.00187 0.00931 D6 -3.13957 0.00001 0.00000 0.00066 0.00066 -3.13891 D7 -3.13467 0.00002 0.00000 0.00075 0.00076 -3.13391 D8 0.00151 -0.00001 0.00000 -0.00045 -0.00045 0.00106 D9 -0.01076 -0.00009 0.00000 -0.00420 -0.00420 -0.01496 D10 3.11190 -0.00019 0.00000 -0.01077 -0.01077 3.10113 D11 3.13728 0.00000 0.00000 0.00046 0.00046 3.13774 D12 -0.02324 -0.00010 0.00000 -0.00612 -0.00611 -0.02935 D13 0.00823 0.00006 0.00000 0.00311 0.00311 0.01134 D14 -3.08948 0.00002 0.00000 0.00114 0.00114 -3.08834 D15 -3.11458 0.00016 0.00000 0.00966 0.00966 -3.10492 D16 0.07090 0.00012 0.00000 0.00768 0.00769 0.07858 D17 0.26621 0.00004 0.00000 0.00984 0.00984 0.27606 D18 2.38915 0.00024 0.00000 0.01303 0.01304 2.40220 D19 -1.76899 0.00009 0.00000 0.01157 0.01157 -1.75742 D20 -2.89440 -0.00006 0.00000 0.00321 0.00322 -2.89118 D21 -0.77146 0.00014 0.00000 0.00640 0.00642 -0.76505 D22 1.35358 -0.00001 0.00000 0.00494 0.00494 1.35852 D23 0.00210 0.00002 0.00000 0.00045 0.00045 0.00255 D24 -3.13595 -0.00003 0.00000 -0.00169 -0.00169 -3.13764 D25 3.09876 0.00006 0.00000 0.00254 0.00253 3.10129 D26 -0.03929 0.00001 0.00000 0.00040 0.00040 -0.03889 D27 -1.25212 -0.00005 0.00000 -0.00889 -0.00889 -1.26101 D28 0.87528 -0.00012 0.00000 -0.00936 -0.00937 0.86592 D29 2.86074 0.00001 0.00000 -0.00811 -0.00811 2.85262 D30 1.93385 -0.00009 0.00000 -0.01093 -0.01092 1.92293 D31 -2.22193 -0.00016 0.00000 -0.01140 -0.01140 -2.23333 D32 -0.23648 -0.00003 0.00000 -0.01014 -0.01014 -0.24662 D33 -0.00996 -0.00007 0.00000 -0.00295 -0.00295 -0.01291 D34 3.13705 -0.00004 0.00000 -0.00175 -0.00175 3.13531 D35 3.12809 -0.00002 0.00000 -0.00082 -0.00082 3.12728 D36 -0.00808 0.00001 0.00000 0.00039 0.00039 -0.00769 D37 2.51231 -0.00031 0.00000 -0.01938 -0.01939 2.49293 D38 0.52606 -0.00020 0.00000 -0.01692 -0.01693 0.50913 D39 -1.59676 -0.00009 0.00000 -0.01657 -0.01657 -1.61333 D40 2.70017 0.00001 0.00000 -0.01411 -0.01411 2.68606 D41 0.37301 -0.00013 0.00000 -0.01803 -0.01803 0.35498 D42 -1.61324 -0.00003 0.00000 -0.01558 -0.01557 -1.62881 D43 -1.06466 0.00002 0.00000 -0.00581 -0.00579 -1.07046 D44 1.09274 0.00000 0.00000 -0.00578 -0.00578 1.08696 D45 3.11490 -0.00005 0.00000 -0.00628 -0.00627 3.10862 D46 0.36481 0.00011 0.00000 0.01651 0.01650 0.38131 D47 -1.53800 0.00032 0.00000 0.01852 0.01853 -1.51948 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.063498 0.001800 NO RMS Displacement 0.010563 0.001200 NO Predicted change in Energy=-2.049439D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999341 -1.055106 -0.159389 2 6 0 -1.710031 -1.556189 0.028746 3 6 0 -0.633098 -0.677615 0.231713 4 6 0 -0.864093 0.712627 0.225334 5 6 0 -2.159580 1.207122 0.031634 6 6 0 -3.226882 0.325577 -0.152709 7 1 0 0.835479 -2.268777 0.216445 8 1 0 -3.831327 -1.741820 -0.310412 9 1 0 -1.542455 -2.631510 0.028115 10 6 0 0.731426 -1.201026 0.483375 11 6 0 0.306328 1.642694 0.374286 12 1 0 -2.336421 2.282091 0.023202 13 1 0 -4.233967 0.712520 -0.297239 14 1 0 0.717442 1.646854 1.401824 15 8 0 3.148494 -0.229113 0.498665 16 8 0 1.328417 1.256394 -0.552162 17 16 0 2.025734 -0.269378 -0.439809 18 1 0 0.965681 -1.159263 1.569543 19 1 0 0.081103 2.685202 0.071519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395994 0.000000 3 C 2.427873 1.404590 0.000000 4 C 2.798602 2.429359 1.409316 0.000000 5 C 2.420612 2.799641 2.433601 1.400119 0.000000 6 C 1.399323 2.423800 2.807471 2.423943 1.396509 7 H 4.039813 2.650025 2.165351 3.431820 4.591993 8 H 1.089305 2.156243 3.413957 3.887906 3.407051 9 H 2.154699 1.088301 2.164738 3.417942 3.887924 10 C 3.788543 2.508693 1.482976 2.504862 3.789612 11 C 4.300044 3.797098 2.507326 1.502364 2.527417 12 H 3.407298 3.889060 3.421205 2.161440 1.089450 13 H 2.160510 3.409334 3.895963 3.410152 2.157746 14 H 4.853087 4.247052 2.931940 2.181321 3.216837 15 O 6.237882 5.058381 3.817441 4.130670 5.518744 16 O 4.922073 4.180939 2.863982 2.388992 3.536859 17 S 5.093858 3.978865 2.772542 3.123756 4.463090 18 H 4.326830 3.113043 2.139595 2.942608 4.210962 19 H 4.851016 4.604279 3.441552 2.192739 2.684580 6 7 8 9 10 6 C 0.000000 7 H 4.834224 0.000000 8 H 2.159712 4.725922 0.000000 9 H 3.407984 2.412802 2.478928 0.000000 10 C 4.289909 1.105518 4.662753 2.724717 0.000000 11 C 3.807374 3.950255 5.389243 4.669760 2.877387 12 H 2.156806 5.550557 4.305566 4.977337 4.664284 13 H 1.088501 5.903497 2.487183 4.304954 5.378303 14 H 4.440725 4.092825 5.925045 5.029773 2.992351 15 O 6.432526 3.096759 7.187544 5.291307 2.605200 16 O 4.666555 3.641507 5.972495 4.867693 2.732700 17 S 5.293995 2.417637 6.040695 4.304718 1.842680 18 H 4.769537 1.754664 5.185064 3.291543 1.111927 19 H 4.069505 5.013182 5.920431 5.559249 3.961731 11 12 13 14 15 11 C 0.000000 12 H 2.741571 0.000000 13 H 4.682995 2.483327 0.000000 14 H 1.106737 3.410308 5.317541 0.000000 15 O 3.405443 6.051157 7.484709 3.200775 0.000000 16 O 1.432550 3.848914 5.594721 2.084181 2.573645 17 S 2.697245 5.074719 6.337847 2.962295 1.463880 18 H 3.116785 5.013778 5.833077 2.822064 2.603196 19 H 1.108700 2.451378 4.758916 1.803553 4.252596 16 17 18 19 16 O 0.000000 17 S 1.681326 0.000000 18 H 3.235523 2.439898 0.000000 19 H 1.996563 3.573877 4.219771 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 -2.984899 -0.944729 -0.183771 2 6 0 -1.711952 -1.495954 -0.027062 3 6 0 -0.603495 -0.662482 0.195467 4 6 0 -0.786423 0.734181 0.240661 5 6 0 -2.065822 1.279236 0.078223 6 6 0 -3.164583 0.441802 -0.125901 7 1 0 0.809087 -2.301320 0.108496 8 1 0 -3.841460 -1.596797 -0.350192 9 1 0 -1.581600 -2.575665 -0.067462 10 6 0 0.744438 -1.240844 0.414077 11 6 0 0.416736 1.617818 0.410046 12 1 0 -2.205530 2.359234 0.109652 13 1 0 -4.159017 0.867831 -0.246043 14 1 0 0.837306 1.571264 1.432699 15 8 0 3.193646 -0.353226 0.438232 16 8 0 1.416206 1.230135 -0.540197 17 16 0 2.061468 -0.321603 -0.489194 18 1 0 0.990107 -1.245892 1.498514 19 1 0 0.224811 2.677550 0.146703 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4215763 0.6898674 0.5680231 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 341.0685502165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\irc product clean up.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000157 0.000223 0.000288 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789057764563E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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 -0.000009596 -0.000025824 0.000018860 2 6 -0.000006925 -0.000000129 0.000250978 3 6 0.000008373 0.000090784 0.000119256 4 6 0.000136007 -0.000199997 -0.000143139 5 6 -0.000005404 0.000054504 0.000167369 6 6 -0.000042391 0.000007955 -0.000075996 7 1 -0.000042524 0.000060320 -0.000122585 8 1 0.000008145 -0.000003595 -0.000023709 9 1 0.000017658 -0.000002181 -0.000118736 10 6 -0.000049832 0.000024100 -0.000375365 11 6 0.000081314 0.000020063 0.000043551 12 1 0.000000362 0.000011793 -0.000029875 13 1 -0.000002796 -0.000001363 0.000040421 14 1 -0.000030871 0.000025935 0.000098123 15 8 0.000062883 0.000056508 0.000243366 16 8 -0.000101275 -0.000147626 -0.000300799 17 16 -0.000025849 0.000045221 0.000127470 18 1 -0.000014009 -0.000016163 0.000128527 19 1 0.000016731 -0.000000305 -0.000047718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375365 RMS 0.000105469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205803 RMS 0.000068223 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= -3.30D-05 DEPred=-2.05D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 6.25D-02 DXNew= 5.0454D-01 1.8758D-01 Trust test= 1.61D+00 RLast= 6.25D-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 0.04181 0.06437 0.06723 0.07011 Eigenvalues --- 0.07517 0.10065 0.11101 0.11508 0.11828 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 0.36490 0.39017 0.40416 Eigenvalues --- 0.41666 0.44339 0.45370 0.45859 0.46143 Eigenvalues --- 0.90468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.29197343D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.67167 -1.67167 Iteration 1 RMS(Cart)= 0.02654022 RMS(Int)= 0.00045495 Iteration 2 RMS(Cart)= 0.00053640 RMS(Int)= 0.00010837 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00010837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63805 0.00001 -0.00003 -0.00003 -0.00005 2.63800 R2 2.64434 0.00003 -0.00027 0.00006 -0.00017 2.64416 R3 2.05849 0.00000 -0.00002 0.00001 -0.00002 2.05847 R4 2.65429 -0.00002 0.00028 -0.00009 0.00016 2.65446 R5 2.05659 0.00000 -0.00004 0.00006 0.00002 2.05661 R6 2.66322 -0.00015 0.00048 -0.00042 0.00004 2.66326 R7 2.80242 -0.00016 0.00082 -0.00059 0.00023 2.80265 R8 2.64584 0.00004 -0.00015 0.00042 0.00025 2.64609 R9 2.83906 0.00003 -0.00031 -0.00014 -0.00041 2.83864 R10 2.63902 0.00005 -0.00032 0.00028 -0.00001 2.63901 R11 2.05876 0.00001 -0.00003 0.00011 0.00008 2.05884 R12 2.05697 0.00000 -0.00008 0.00002 -0.00007 2.05690 R13 2.08913 -0.00003 -0.00019 -0.00017 -0.00035 2.08877 R14 3.48216 -0.00012 -0.00015 -0.00083 -0.00104 3.48112 R15 2.10124 0.00012 -0.00030 0.00116 0.00086 2.10209 R16 2.09143 0.00008 -0.00005 0.00067 0.00062 2.09205 R17 2.70713 0.00005 -0.00036 -0.00003 -0.00033 2.70679 R18 2.09514 0.00001 -0.00001 0.00008 0.00007 2.09521 R19 2.76633 0.00021 -0.00012 0.00067 0.00055 2.76689 R20 3.17725 -0.00008 -0.00078 -0.00089 -0.00168 3.17556 A1 2.09867 -0.00001 -0.00002 -0.00020 -0.00022 2.09845 A2 2.09187 0.00000 0.00003 -0.00001 0.00001 2.09188 A3 2.09264 0.00001 -0.00001 0.00022 0.00021 2.09285 A4 2.09796 -0.00001 0.00057 0.00049 0.00101 2.09897 A5 2.09070 0.00000 -0.00040 -0.00019 -0.00058 2.09012 A6 2.09447 0.00001 -0.00023 -0.00020 -0.00041 2.09406 A7 2.08370 0.00005 -0.00091 -0.00010 -0.00099 2.08271 A8 2.10509 0.00003 -0.00128 -0.00241 -0.00350 2.10159 A9 2.09411 -0.00009 0.00198 0.00257 0.00428 2.09839 A10 2.09519 0.00000 0.00014 -0.00019 -0.00002 2.09516 A11 2.07436 0.00005 0.00215 0.00186 0.00379 2.07815 A12 2.11286 -0.00005 -0.00216 -0.00173 -0.00370 2.10916 A13 2.09725 -0.00001 0.00043 0.00030 0.00068 2.09793 A14 2.09410 0.00001 -0.00028 -0.00008 -0.00033 2.09377 A15 2.09183 0.00000 -0.00015 -0.00023 -0.00035 2.09148 A16 2.09347 -0.00002 -0.00031 -0.00027 -0.00058 2.09289 A17 2.09504 0.00001 0.00019 0.00014 0.00032 2.09536 A18 2.09466 0.00001 0.00012 0.00014 0.00025 2.09491 A19 1.96765 -0.00001 0.00035 -0.00224 -0.00179 1.96586 A20 1.96366 0.00017 0.00567 0.00478 0.01005 1.97371 A21 1.92448 -0.00015 -0.00290 -0.00168 -0.00446 1.92002 A22 1.87679 -0.00003 0.00065 -0.00125 -0.00043 1.87636 A23 1.82586 0.00006 -0.00097 0.00078 -0.00024 1.82561 A24 1.89909 -0.00006 -0.00336 -0.00066 -0.00395 1.89514 A25 1.96467 -0.00004 -0.00036 0.00043 0.00005 1.96472 A26 1.90157 0.00008 0.00256 -0.00050 0.00186 1.90343 A27 1.97880 -0.00001 -0.00067 -0.00083 -0.00139 1.97740 A28 1.91390 0.00000 -0.00186 0.00206 0.00026 1.91416 A29 1.90230 0.00001 -0.00035 0.00002 -0.00035 1.90195 A30 1.79455 -0.00002 0.00072 -0.00120 -0.00041 1.79414 A31 2.09140 -0.00015 -0.00223 -0.00159 -0.00422 2.08717 A32 1.80436 -0.00006 -0.00244 0.00008 -0.00226 1.80211 A33 1.77315 0.00003 0.00113 0.00114 0.00164 1.77479 A34 1.91344 0.00002 -0.00343 0.00002 -0.00329 1.91014 D1 0.00471 -0.00001 0.00289 -0.00287 0.00004 0.00475 D2 3.13522 0.00004 -0.00487 0.00711 0.00225 3.13747 D3 -3.13526 -0.00002 0.00475 -0.00485 -0.00009 -3.13535 D4 -0.00475 0.00003 -0.00301 0.00514 0.00212 -0.00262 D5 0.00931 0.00001 0.00312 0.00069 0.00382 0.01312 D6 -3.13891 0.00002 0.00111 0.00188 0.00298 -3.13593 D7 -3.13391 0.00002 0.00126 0.00267 0.00395 -3.12996 D8 0.00106 0.00003 -0.00075 0.00386 0.00311 0.00417 D9 -0.01496 -0.00001 -0.00702 0.00129 -0.00576 -0.02072 D10 3.10113 -0.00002 -0.01800 0.00408 -0.01390 3.08724 D11 3.13774 -0.00007 0.00076 -0.00872 -0.00798 3.12976 D12 -0.02935 -0.00007 -0.01022 -0.00593 -0.01611 -0.04547 D13 0.01134 0.00003 0.00520 0.00245 0.00767 0.01902 D14 -3.08834 0.00002 0.00190 0.00402 0.00595 -3.08239 D15 -3.10492 0.00003 0.01615 -0.00025 0.01591 -3.08900 D16 0.07858 0.00002 0.01285 0.00132 0.01419 0.09278 D17 0.27606 0.00003 0.01646 0.01115 0.02767 0.30373 D18 2.40220 0.00011 0.02181 0.01141 0.03333 2.43553 D19 -1.75742 0.00005 0.01934 0.01266 0.03198 -1.72544 D20 -2.89118 0.00003 0.00538 0.01392 0.01938 -2.87180 D21 -0.76505 0.00011 0.01073 0.01418 0.02504 -0.74000 D22 1.35852 0.00005 0.00826 0.01543 0.02369 1.38221 D23 0.00255 -0.00003 0.00075 -0.00464 -0.00390 -0.00135 D24 -3.13764 0.00000 -0.00282 0.00115 -0.00167 -3.13931 D25 3.10129 -0.00001 0.00423 -0.00615 -0.00196 3.09933 D26 -0.03889 0.00001 0.00066 -0.00037 0.00026 -0.03863 D27 -1.26101 -0.00006 -0.01486 -0.00876 -0.02359 -1.28460 D28 0.86592 -0.00004 -0.01566 -0.00620 -0.02192 0.84400 D29 2.85262 -0.00003 -0.01356 -0.00847 -0.02206 2.83057 D30 1.92293 -0.00008 -0.01826 -0.00721 -0.02542 1.89751 D31 -2.23333 -0.00006 -0.01905 -0.00466 -0.02375 -2.25708 D32 -0.24662 -0.00005 -0.01696 -0.00692 -0.02389 -0.27051 D33 -0.01291 0.00000 -0.00493 0.00307 -0.00188 -0.01479 D34 3.13531 0.00000 -0.00292 0.00188 -0.00104 3.13427 D35 3.12728 -0.00002 -0.00137 -0.00271 -0.00410 3.12318 D36 -0.00769 -0.00002 0.00065 -0.00390 -0.00326 -0.01095 D37 2.49293 -0.00016 -0.03241 -0.02287 -0.05536 2.43757 D38 0.50913 -0.00017 -0.02830 -0.02332 -0.05163 0.45750 D39 -1.61333 -0.00007 -0.02770 -0.02342 -0.05116 -1.66450 D40 2.68606 -0.00009 -0.02359 -0.02387 -0.04744 2.63862 D41 0.35498 -0.00004 -0.03014 -0.02346 -0.05357 0.30141 D42 -1.62881 -0.00006 -0.02603 -0.02391 -0.04985 -1.67866 D43 -1.07046 -0.00002 -0.00969 -0.00860 -0.01813 -1.08859 D44 1.08696 -0.00002 -0.00966 -0.00705 -0.01667 1.07029 D45 3.10862 -0.00002 -0.01049 -0.00676 -0.01717 3.09145 D46 0.38131 0.00015 0.02759 0.02149 0.04902 0.43033 D47 -1.51948 0.00020 0.03097 0.02088 0.05192 -1.46756 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.157267 0.001800 NO RMS Displacement 0.026515 0.001200 NO Predicted change in Energy=-3.820589D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.000813 -1.053729 -0.151295 2 6 0 -1.709621 -1.555769 0.020498 3 6 0 -0.629814 -0.679365 0.218105 4 6 0 -0.859857 0.711070 0.215877 5 6 0 -2.157732 1.206643 0.040878 6 6 0 -3.228093 0.326805 -0.133570 7 1 0 0.834646 -2.272169 0.179637 8 1 0 -3.834217 -1.739595 -0.298237 9 1 0 -1.542265 -2.631076 0.009203 10 6 0 0.731901 -1.210491 0.469528 11 6 0 0.309322 1.644492 0.350722 12 1 0 -2.333786 2.281809 0.037242 13 1 0 -4.236802 0.714919 -0.262535 14 1 0 0.718333 1.667402 1.379207 15 8 0 3.125675 -0.195035 0.581888 16 8 0 1.334270 1.245956 -0.567072 17 16 0 2.048614 -0.266681 -0.407360 18 1 0 0.951117 -1.195099 1.559985 19 1 0 0.082029 2.681201 0.029982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395970 0.000000 3 C 2.428630 1.404677 0.000000 4 C 2.798753 2.428751 1.409338 0.000000 5 C 2.420124 2.798597 2.433716 1.400249 0.000000 6 C 1.399230 2.423547 2.808400 2.424523 1.396503 7 H 4.037927 2.647990 2.164058 3.431089 4.590830 8 H 1.089296 2.156221 3.414513 3.888044 3.406746 9 H 2.154332 1.088311 2.164575 3.417358 3.886888 10 C 3.787235 2.506367 1.483096 2.508072 3.791604 11 C 4.299931 3.798269 2.509955 1.502145 2.524692 12 H 3.406800 3.888042 3.421226 2.161388 1.089490 13 H 2.160593 3.409219 3.896846 3.410666 2.157865 14 H 4.855824 4.257920 2.944990 2.181419 3.205491 15 O 6.229668 5.054389 3.804025 4.103591 5.492885 16 O 4.924872 4.178538 2.860243 2.390253 3.544747 17 S 5.116808 3.996141 2.781275 3.131075 4.479392 18 H 4.308853 3.095099 2.136812 2.952920 4.212007 19 H 4.846285 4.600219 3.440278 2.191603 2.681598 6 7 8 9 10 6 C 0.000000 7 H 4.833075 0.000000 8 H 2.159748 4.723376 0.000000 9 H 3.407560 2.409890 2.478367 0.000000 10 C 4.290520 1.105330 4.660348 2.720624 0.000000 11 C 3.805804 3.955435 5.389073 4.671776 2.888531 12 H 2.156618 5.549591 4.305291 4.976318 4.667062 13 H 1.088466 5.902355 2.487567 4.304655 5.378766 14 H 4.433957 4.119795 5.928503 5.046199 3.018272 15 O 6.415183 3.118510 7.183340 5.296407 2.602677 16 O 4.674176 3.631033 5.974868 4.861885 2.733407 17 S 5.317032 2.416664 6.065400 4.319525 1.842130 18 H 4.759215 1.754710 5.162256 3.268625 1.112381 19 H 4.065321 5.012455 5.915078 5.555093 3.969987 11 12 13 14 15 11 C 0.000000 12 H 2.736871 0.000000 13 H 4.680537 2.483239 0.000000 14 H 1.107066 3.390250 5.306213 0.000000 15 O 3.371816 6.019727 7.466400 3.146377 0.000000 16 O 1.432374 3.859123 5.604604 2.084466 2.570154 17 S 2.693029 5.088999 6.363251 2.949940 1.464173 18 H 3.152379 5.019784 5.821018 2.877634 2.585634 19 H 1.108740 2.448618 4.754380 1.803630 4.223875 16 17 18 19 16 O 0.000000 17 S 1.680436 0.000000 18 H 3.260357 2.436577 0.000000 19 H 1.996124 3.570537 4.256986 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 -2.992997 -0.936420 -0.172230 2 6 0 -1.719089 -1.491973 -0.040880 3 6 0 -0.604526 -0.664340 0.173341 4 6 0 -0.782477 0.732611 0.228962 5 6 0 -2.063351 1.282079 0.094266 6 6 0 -3.168266 0.449755 -0.097103 7 1 0 0.798694 -2.307127 0.049351 8 1 0 -3.853497 -1.584850 -0.332367 9 1 0 -1.592201 -2.571417 -0.096733 10 6 0 0.739925 -1.254675 0.381984 11 6 0 0.422599 1.616373 0.381262 12 1 0 -2.199154 2.362292 0.135334 13 1 0 -4.163548 0.879473 -0.194636 14 1 0 0.847160 1.583577 1.403157 15 8 0 3.171347 -0.333118 0.495344 16 8 0 1.418430 1.217015 -0.567701 17 16 0 2.078027 -0.325983 -0.478516 18 1 0 0.975468 -1.290452 1.468552 19 1 0 0.229531 2.672600 0.104833 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255149 0.6888823 0.5675360 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 341.0978009005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\irc product clean up.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000462 0.000516 0.000739 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789510594493E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-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 0.000013278 -0.000057023 -0.000023037 2 6 -0.000087062 -0.000114915 0.000035120 3 6 -0.000027306 0.000445350 0.000292674 4 6 0.000138632 -0.000370756 -0.000139117 5 6 -0.000098342 0.000023289 -0.000147150 6 6 0.000032919 0.000050606 -0.000077473 7 1 0.000000423 -0.000041606 -0.000262522 8 1 0.000007780 0.000001958 0.000011760 9 1 -0.000016129 -0.000027042 0.000038710 10 6 0.000116462 0.000088991 -0.000285702 11 6 0.000091244 0.000204703 0.000317346 12 1 -0.000021632 -0.000003252 0.000042227 13 1 0.000004728 -0.000000133 0.000030071 14 1 -0.000040812 -0.000009677 0.000025538 15 8 0.000400800 -0.000060368 0.000281627 16 8 -0.000130741 -0.000285618 -0.000328385 17 16 -0.000372481 0.000102970 -0.000036597 18 1 -0.000018604 -0.000016516 0.000244936 19 1 0.000006844 0.000069040 -0.000020027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445350 RMS 0.000163721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000482156 RMS 0.000086897 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= -4.53D-05 DEPred=-3.82D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 5.0454D-01 5.2976D-01 Trust test= 1.19D+00 RLast= 1.77D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00167 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 --- 0.07731 0.10151 0.11174 0.11522 0.11866 Eigenvalues --- 0.14894 0.15999 0.16000 0.16001 0.16002 Eigenvalues --- 0.19476 0.22000 0.22281 0.22854 0.23115 Eigenvalues --- 0.23766 0.24752 0.31314 0.32578 0.32750 Eigenvalues --- 0.32955 0.33104 0.33558 0.34878 0.34892 Eigenvalues --- 0.34984 0.35011 0.36578 0.38991 0.40428 Eigenvalues --- 0.41663 0.44435 0.45408 0.45869 0.46144 Eigenvalues --- 0.90835 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.93161016D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35737 -0.59041 0.23304 Iteration 1 RMS(Cart)= 0.01019990 RMS(Int)= 0.00007396 Iteration 2 RMS(Cart)= 0.00008204 RMS(Int)= 0.00003240 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003240 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 2.65446 0.00014 0.00002 0.00054 0.00055 2.65501 R5 2.05661 0.00002 0.00001 0.00007 0.00008 2.05669 R6 2.66326 -0.00024 -0.00005 -0.00032 -0.00038 2.66289 R7 2.80265 0.00000 -0.00003 0.00063 0.00059 2.80324 R8 2.64609 0.00012 0.00011 0.00025 0.00036 2.64644 R9 2.83864 0.00011 -0.00010 0.00026 0.00017 2.83881 R10 2.63901 -0.00002 0.00004 -0.00022 -0.00017 2.63883 R11 2.05884 0.00000 0.00003 -0.00003 0.00000 2.05884 R12 2.05690 -0.00001 -0.00001 -0.00005 -0.00006 2.05684 R13 2.08877 0.00011 -0.00010 0.00043 0.00033 2.08910 R14 3.48112 -0.00016 -0.00035 -0.00057 -0.00094 3.48018 R15 2.10209 0.00024 0.00035 0.00067 0.00102 2.10311 R16 2.09205 0.00001 0.00023 -0.00011 0.00012 2.09217 R17 2.70679 0.00016 -0.00007 0.00022 0.00017 2.70697 R18 2.09521 0.00007 0.00003 0.00026 0.00029 2.09550 R19 2.76689 0.00048 0.00021 0.00055 0.00076 2.76765 R20 3.17556 -0.00005 -0.00049 -0.00042 -0.00091 3.17465 A1 2.09845 -0.00003 -0.00007 -0.00010 -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 2.09897 -0.00002 0.00028 0.00011 0.00037 2.09934 A5 2.09012 0.00000 -0.00015 -0.00020 -0.00034 2.08978 A6 2.09406 0.00002 -0.00011 0.00007 -0.00004 2.09402 A7 2.08271 0.00006 -0.00023 -0.00010 -0.00031 2.08240 A8 2.10159 -0.00014 -0.00107 -0.00120 -0.00221 2.09938 A9 2.09839 0.00008 0.00125 0.00135 0.00253 2.10092 A10 2.09516 -0.00003 -0.00003 -0.00009 -0.00011 2.09505 A11 2.07815 0.00003 0.00106 0.00054 0.00154 2.07970 A12 2.10916 0.00000 -0.00102 -0.00045 -0.00142 2.10774 A13 2.09793 0.00001 0.00018 0.00016 0.00033 2.09826 A14 2.09377 0.00001 -0.00008 0.00003 -0.00005 2.09372 A15 2.09148 -0.00002 -0.00011 -0.00018 -0.00028 2.09120 A16 2.09289 0.00001 -0.00016 0.00002 -0.00013 2.09276 A17 2.09536 0.00000 0.00009 0.00003 0.00012 2.09548 A18 2.09491 -0.00001 0.00007 -0.00005 0.00002 2.09493 A19 1.96586 -0.00003 -0.00069 -0.00103 -0.00169 1.96417 A20 1.97371 0.00001 0.00280 0.00144 0.00411 1.97782 A21 1.92002 -0.00003 -0.00119 -0.00020 -0.00136 1.91866 A22 1.87636 -0.00007 -0.00025 -0.00150 -0.00169 1.87467 A23 1.82561 0.00008 0.00005 0.00095 0.00098 1.82659 A24 1.89514 0.00006 -0.00094 0.00033 -0.00059 1.89455 A25 1.96472 0.00003 0.00007 0.00011 0.00018 1.96490 A26 1.90343 -0.00019 0.00031 -0.00119 -0.00093 1.90251 A27 1.97740 0.00004 -0.00041 0.00029 -0.00009 1.97732 A28 1.91416 0.00010 0.00035 0.00037 0.00073 1.91490 A29 1.90195 -0.00001 -0.00007 0.00018 0.00010 1.90205 A30 1.79414 0.00004 -0.00025 0.00025 0.00002 1.79416 A31 2.08717 0.00007 -0.00120 -0.00037 -0.00169 2.08549 A32 1.80211 0.00007 -0.00047 0.00046 0.00003 1.80213 A33 1.77479 -0.00003 0.00043 0.00045 0.00068 1.77547 A34 1.91014 0.00013 -0.00070 0.00117 0.00050 1.91065 D1 0.00475 0.00000 -0.00039 0.00134 0.00095 0.00569 D2 3.13747 0.00002 0.00148 -0.00180 -0.00032 3.13716 D3 -3.13535 0.00000 -0.00069 0.00218 0.00149 -3.13386 D4 -0.00262 0.00001 0.00118 -0.00096 0.00022 -0.00240 D5 0.01312 -0.00002 0.00093 -0.00062 0.00031 0.01343 D6 -3.13593 0.00001 0.00091 0.00084 0.00175 -3.13418 D7 -3.12996 -0.00002 0.00123 -0.00147 -0.00023 -3.13019 D8 0.00417 0.00002 0.00121 -0.00001 0.00121 0.00537 D9 -0.02072 0.00003 -0.00108 -0.00037 -0.00146 -0.02218 D10 3.08724 0.00010 -0.00246 0.00142 -0.00104 3.08620 D11 3.12976 0.00001 -0.00296 0.00277 -0.00019 3.12957 D12 -0.04547 0.00009 -0.00433 0.00456 0.00023 -0.04524 D13 0.01902 -0.00004 0.00202 -0.00130 0.00072 0.01973 D14 -3.08239 -0.00003 0.00186 -0.00138 0.00050 -3.08189 D15 -3.08900 -0.00011 0.00344 -0.00304 0.00039 -3.08861 D16 0.09278 -0.00010 0.00328 -0.00311 0.00017 0.09294 D17 0.30373 0.00008 0.00760 0.00722 0.01484 0.31857 D18 2.43553 -0.00004 0.00887 0.00553 0.01444 2.44997 D19 -1.72544 0.00002 0.00873 0.00681 0.01553 -1.70991 D20 -2.87180 0.00015 0.00618 0.00900 0.01521 -2.85659 D21 -0.74000 0.00004 0.00745 0.00731 0.01481 -0.72520 D22 1.38221 0.00009 0.00731 0.00859 0.01590 1.39811 D23 -0.00135 0.00002 -0.00150 0.00202 0.00052 -0.00083 D24 -3.13931 -0.00001 -0.00020 -0.00163 -0.00183 -3.14114 D25 3.09933 0.00001 -0.00129 0.00212 0.00082 3.10015 D26 -0.03863 -0.00002 0.00000 -0.00153 -0.00154 -0.04017 D27 -1.28460 0.00000 -0.00636 0.00056 -0.00579 -1.29040 D28 0.84400 0.00001 -0.00565 0.00027 -0.00540 0.83860 D29 2.83057 -0.00004 -0.00599 0.00000 -0.00600 2.82457 D30 1.89751 0.00001 -0.00654 0.00048 -0.00605 1.89146 D31 -2.25708 0.00002 -0.00583 0.00019 -0.00565 -2.26273 D32 -0.27051 -0.00003 -0.00617 -0.00008 -0.00625 -0.27676 D33 -0.01479 0.00001 0.00002 -0.00106 -0.00105 -0.01583 D34 3.13427 -0.00003 0.00004 -0.00252 -0.00248 3.13178 D35 3.12318 0.00004 -0.00127 0.00258 0.00130 3.12448 D36 -0.01095 0.00001 -0.00125 0.00112 -0.00013 -0.01109 D37 2.43757 0.00008 -0.01527 -0.00702 -0.02231 2.41526 D38 0.45750 -0.00007 -0.01451 -0.00859 -0.02309 0.43440 D39 -1.66450 0.00000 -0.01442 -0.00848 -0.02292 -1.68741 D40 2.63862 -0.00016 -0.01366 -0.01004 -0.02370 2.61491 D41 0.30141 0.00008 -0.01494 -0.00796 -0.02290 0.27851 D42 -1.67866 -0.00007 -0.01419 -0.00953 -0.02369 -1.70235 D43 -1.08859 -0.00005 -0.00513 -0.00352 -0.00861 -1.09720 D44 1.07029 -0.00007 -0.00461 -0.00392 -0.00853 1.06177 D45 3.09145 -0.00002 -0.00467 -0.00344 -0.00809 3.08336 D46 0.43033 0.00011 0.01367 0.00734 0.02099 0.45132 D47 -1.46756 0.00000 0.01424 0.00623 0.02049 -1.44707 Item Value Threshold Converged? Maximum Force 0.000482 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.058334 0.001800 NO RMS Displacement 0.010195 0.001200 NO Predicted change in Energy=-6.917981D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001273 -1.053283 -0.147281 2 6 0 -1.709633 -1.555436 0.020175 3 6 0 -0.628643 -0.679408 0.215051 4 6 0 -0.858261 0.710895 0.212653 5 6 0 -2.156728 1.206657 0.041104 6 6 0 -3.228055 0.327306 -0.129079 7 1 0 0.834138 -2.272157 0.158075 8 1 0 -3.835358 -1.739036 -0.290675 9 1 0 -1.542868 -2.630879 0.008811 10 6 0 0.732532 -1.214408 0.463008 11 6 0 0.310179 1.645927 0.343706 12 1 0 -2.332791 2.281827 0.039032 13 1 0 -4.237229 0.715759 -0.253001 14 1 0 0.718371 1.674649 1.372436 15 8 0 3.116960 -0.182177 0.612757 16 8 0 1.335364 1.242640 -0.571888 17 16 0 2.056744 -0.264119 -0.394325 18 1 0 0.947093 -1.214318 1.555047 19 1 0 0.082366 2.680846 0.017075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395899 0.000000 3 C 2.429083 1.404970 0.000000 4 C 2.798996 2.428608 1.409139 0.000000 5 C 2.419932 2.798122 2.433627 1.400437 0.000000 6 C 1.399209 2.423345 2.808709 2.424839 1.396411 7 H 4.035997 2.646408 2.163290 3.430130 4.589238 8 H 1.089274 2.156165 3.414908 3.888266 3.406609 9 H 2.154094 1.088355 2.164852 3.417264 3.886457 10 C 3.786782 2.505309 1.483410 2.509998 3.793070 11 C 4.300293 3.799084 2.511000 1.502236 2.523917 12 H 3.406544 3.887579 3.421113 2.161530 1.089493 13 H 2.160619 3.409061 3.897109 3.410906 2.157768 14 H 4.856636 4.261134 2.948825 2.181671 3.202758 15 O 6.226497 5.053018 3.799335 4.093903 5.483378 16 O 4.925239 4.177532 2.858472 2.389613 3.545668 17 S 5.125168 4.003111 2.784798 3.133102 4.483985 18 H 4.302726 3.087132 2.136507 2.961042 4.217445 19 H 4.845572 4.599712 3.440353 2.191743 2.680924 6 7 8 9 10 6 C 0.000000 7 H 4.831260 0.000000 8 H 2.159792 4.721206 0.000000 9 H 3.407305 2.408551 2.478020 0.000000 10 C 4.291119 1.105505 4.659281 2.718480 0.000000 11 C 3.805442 3.957320 5.389425 4.673009 2.893809 12 H 2.156366 5.548187 4.305085 4.975899 4.669007 13 H 1.088432 5.900456 2.487758 4.304429 5.379288 14 H 4.432174 4.131024 5.929219 5.050767 3.028846 15 O 6.408519 3.128263 7.181555 5.298575 2.602579 16 O 4.675330 3.624621 5.975437 4.860616 2.733404 17 S 5.324400 2.414980 6.074783 4.326809 1.841630 18 H 4.758650 1.755937 5.153044 3.255365 1.112918 19 H 4.064407 5.011714 5.914274 5.554807 3.974239 11 12 13 14 15 11 C 0.000000 12 H 2.735414 0.000000 13 H 4.679764 2.482888 0.000000 14 H 1.107128 3.384705 5.302781 0.000000 15 O 3.360413 6.008350 7.459217 3.127002 0.000000 16 O 1.432466 3.861152 5.606522 2.085116 2.570519 17 S 2.691367 5.092903 6.371360 2.944743 1.464577 18 H 3.170806 5.027820 5.819916 2.903754 2.580998 19 H 1.108893 2.447996 4.753252 1.803868 4.214320 16 17 18 19 16 O 0.000000 17 S 1.679953 0.000000 18 H 3.272804 2.436032 0.000000 19 H 1.996326 3.569347 4.276144 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 -2.995949 -0.933360 -0.167126 2 6 0 -1.722007 -1.490545 -0.044036 3 6 0 -0.604926 -0.664892 0.166608 4 6 0 -0.780772 0.732003 0.225217 5 6 0 -2.061850 1.283234 0.097901 6 6 0 -3.168990 0.452873 -0.088388 7 1 0 0.794189 -2.308108 0.017803 8 1 0 -3.858143 -1.580518 -0.323095 9 1 0 -1.597050 -2.570127 -0.102378 10 6 0 0.738571 -1.260845 0.367502 11 6 0 0.424886 1.615908 0.372909 12 1 0 -2.196334 2.363454 0.142981 13 1 0 -4.164370 0.884042 -0.177812 14 1 0 0.851069 1.586426 1.394296 15 8 0 3.163203 -0.326680 0.515544 16 8 0 1.418267 1.212484 -0.577040 17 16 0 2.083884 -0.326564 -0.474433 18 1 0 0.971251 -1.314215 1.454515 19 1 0 0.231706 2.671374 0.093059 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4259733 0.6886177 0.5673984 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 341.0993976400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\irc product clean up.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 0.000169 0.000283 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789614415941E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-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 0.000069430 -0.000106580 -0.000024326 2 6 -0.000078498 -0.000069893 0.000140172 3 6 0.000039126 0.000328711 0.000112950 4 6 0.000105541 -0.000268073 -0.000122772 5 6 -0.000118649 0.000002296 0.000023482 6 6 0.000032100 0.000100480 -0.000018538 7 1 -0.000000179 -0.000035655 -0.000181490 8 1 0.000003002 0.000002920 -0.000012955 9 1 0.000003744 -0.000001554 0.000018554 10 6 0.000039976 0.000076740 -0.000025524 11 6 0.000004807 0.000153541 0.000224986 12 1 0.000008096 0.000003310 -0.000028783 13 1 -0.000002782 0.000001160 -0.000039594 14 1 -0.000029061 -0.000020343 -0.000025562 15 8 0.000210752 -0.000050639 0.000157817 16 8 -0.000017257 -0.000217208 -0.000178321 17 16 -0.000225788 0.000125336 -0.000086175 18 1 -0.000052882 -0.000017670 0.000046465 19 1 0.000008524 -0.000006880 0.000019614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328711 RMS 0.000106503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000258250 RMS 0.000057744 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= -1.04D-05 DEPred=-6.92D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 7.70D-02 DXNew= 8.4853D-01 2.3112D-01 Trust test= 1.50D+00 RLast= 7.70D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00122 0.01326 0.01439 0.01678 0.02050 Eigenvalues --- 0.02099 0.02111 0.02115 0.02119 0.02201 Eigenvalues --- 0.02601 0.04142 0.06428 0.06595 0.06998 Eigenvalues --- 0.07506 0.10179 0.11191 0.11510 0.11837 Eigenvalues --- 0.14837 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 --- 0.33025 0.33094 0.33464 0.34878 0.34892 Eigenvalues --- 0.34987 0.35011 0.36577 0.38763 0.40387 Eigenvalues --- 0.41695 0.44165 0.45325 0.45857 0.46186 Eigenvalues --- 0.89766 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.02635431D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77527 -0.66469 -0.57914 0.46856 Iteration 1 RMS(Cart)= 0.00767508 RMS(Int)= 0.00003986 Iteration 2 RMS(Cart)= 0.00004888 RMS(Int)= 0.00000729 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000729 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 -0.00003 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 0.00017 -0.00010 0.00008 2.83889 R10 2.63883 -0.00003 -0.00005 -0.00023 -0.00028 2.63856 R11 2.05884 0.00000 0.00002 -0.00002 0.00000 2.05884 R12 2.05684 0.00001 -0.00003 0.00002 -0.00001 2.05683 R13 2.08910 0.00008 0.00027 0.00027 0.00054 2.08965 R14 3.48018 -0.00007 -0.00080 0.00005 -0.00076 3.47942 R15 2.10311 0.00004 0.00097 -0.00047 0.00050 2.10361 R16 2.09217 -0.00003 0.00017 -0.00035 -0.00017 2.09199 R17 2.70697 0.00012 0.00020 0.00016 0.00037 2.70733 R18 2.09550 -0.00001 0.00023 -0.00019 0.00004 2.09555 R19 2.76765 0.00026 0.00069 0.00007 0.00076 2.76841 R20 3.17465 -0.00009 -0.00068 -0.00038 -0.00106 3.17360 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 2.09402 0.00000 -0.00001 -0.00010 -0.00011 2.09391 A7 2.08240 0.00005 -0.00010 -0.00002 -0.00011 2.08229 A8 2.09938 -0.00014 -0.00174 -0.00058 -0.00231 2.09707 A9 2.10092 0.00009 0.00188 0.00056 0.00246 2.10338 A10 2.09505 -0.00001 -0.00013 0.00012 -0.00002 2.09503 A11 2.07970 -0.00001 0.00101 -0.00008 0.00096 2.08065 A12 2.10774 0.00001 -0.00090 -0.00001 -0.00093 2.10681 A13 2.09826 -0.00001 0.00021 -0.00002 0.00020 2.09846 A14 2.09372 0.00000 0.00000 -0.00012 -0.00012 2.09361 A15 2.09120 0.00001 -0.00022 0.00014 -0.00008 2.09112 A16 2.09276 -0.00001 -0.00008 -0.00004 -0.00011 2.09264 A17 2.09548 0.00000 0.00008 -0.00002 0.00005 2.09553 A18 2.09493 0.00001 0.00001 0.00005 0.00006 2.09500 A19 1.96417 -0.00002 -0.00161 -0.00035 -0.00194 1.96223 A20 1.97782 -0.00001 0.00271 0.00049 0.00320 1.98102 A21 1.91866 -0.00002 -0.00074 -0.00021 -0.00095 1.91771 A22 1.87467 -0.00005 -0.00154 -0.00059 -0.00212 1.87255 A23 1.82659 0.00005 0.00100 0.00037 0.00137 1.82796 A24 1.89455 0.00006 0.00005 0.00030 0.00035 1.89490 A25 1.96490 0.00001 0.00024 -0.00018 0.00006 1.96496 A26 1.90251 -0.00011 -0.00123 -0.00014 -0.00134 1.90117 A27 1.97732 0.00002 -0.00003 0.00025 0.00021 1.97752 A28 1.91490 0.00006 0.00112 -0.00053 0.00058 1.91548 A29 1.90205 -0.00001 0.00014 0.00006 0.00019 1.90225 A30 1.79416 0.00002 -0.00023 0.00058 0.00034 1.79449 A31 2.08549 0.00005 -0.00115 -0.00023 -0.00135 2.08414 A32 1.80213 0.00001 0.00046 -0.00056 -0.00011 1.80202 A33 1.77547 -0.00004 0.00039 0.00012 0.00053 1.77600 A34 1.91065 0.00009 0.00099 0.00006 0.00105 1.91169 D1 0.00569 -0.00003 -0.00007 -0.00110 -0.00118 0.00452 D2 3.13716 0.00002 0.00137 -0.00096 0.00041 3.13756 D3 -3.13386 -0.00005 -0.00019 -0.00158 -0.00177 -3.13563 D4 -0.00240 0.00001 0.00125 -0.00143 -0.00018 -0.00258 D5 0.01343 -0.00002 -0.00021 -0.00093 -0.00115 0.01229 D6 -3.13418 -0.00002 0.00137 -0.00230 -0.00093 -3.13511 D7 -3.13019 -0.00001 -0.00010 -0.00046 -0.00056 -3.13075 D8 0.00537 -0.00001 0.00149 -0.00183 -0.00034 0.00503 D9 -0.02218 0.00006 0.00020 0.00270 0.00291 -0.01927 D10 3.08620 0.00011 0.00271 0.00152 0.00421 3.09041 D11 3.12957 0.00001 -0.00124 0.00256 0.00132 3.13089 D12 -0.04524 0.00005 0.00126 0.00137 0.00263 -0.04261 D13 0.01973 -0.00005 -0.00005 -0.00229 -0.00235 0.01739 D14 -3.08189 -0.00004 0.00051 -0.00308 -0.00257 -3.08446 D15 -3.08861 -0.00008 -0.00247 -0.00108 -0.00356 -3.09218 D16 0.09294 -0.00008 -0.00190 -0.00187 -0.00379 0.08916 D17 0.31857 0.00006 0.00995 0.00463 0.01458 0.33315 D18 2.44997 -0.00003 0.00877 0.00395 0.01271 2.46267 D19 -1.70991 0.00002 0.01015 0.00452 0.01467 -1.69524 D20 -2.85659 0.00010 0.01243 0.00342 0.01585 -2.84074 D21 -0.72520 0.00001 0.01124 0.00274 0.01398 -0.71122 D22 1.39811 0.00007 0.01263 0.00332 0.01595 1.41406 D23 -0.00083 -0.00001 -0.00023 0.00028 0.00005 -0.00078 D24 -3.14114 0.00003 -0.00081 0.00203 0.00122 -3.13992 D25 3.10015 -0.00001 -0.00077 0.00109 0.00032 3.10047 D26 -0.04017 0.00003 -0.00135 0.00283 0.00149 -0.03868 D27 -1.29040 0.00002 -0.00293 0.00170 -0.00124 -1.29164 D28 0.83860 0.00002 -0.00222 0.00081 -0.00141 0.83719 D29 2.82457 0.00000 -0.00329 0.00157 -0.00172 2.82285 D30 1.89146 0.00002 -0.00238 0.00090 -0.00149 1.88997 D31 -2.26273 0.00003 -0.00167 0.00001 -0.00166 -2.26439 D32 -0.27676 0.00000 -0.00274 0.00077 -0.00196 -0.27872 D33 -0.01583 0.00004 0.00036 0.00134 0.00170 -0.01413 D34 3.13178 0.00004 -0.00122 0.00271 0.00148 3.13327 D35 3.12448 0.00000 0.00094 -0.00041 0.00054 3.12502 D36 -0.01109 0.00000 -0.00064 0.00096 0.00032 -0.01077 D37 2.41526 0.00006 -0.01433 -0.00257 -0.01689 2.39837 D38 0.43440 -0.00002 -0.01568 -0.00249 -0.01817 0.41623 D39 -1.68741 -0.00001 -0.01566 -0.00312 -0.01878 -1.70619 D40 2.61491 -0.00010 -0.01701 -0.00304 -0.02006 2.59486 D41 0.27851 0.00006 -0.01523 -0.00285 -0.01808 0.26043 D42 -1.70235 -0.00003 -0.01658 -0.00277 -0.01936 -1.72171 D43 -1.09720 -0.00002 -0.00597 -0.00098 -0.00697 -1.10417 D44 1.06177 -0.00004 -0.00575 -0.00165 -0.00740 1.05437 D45 3.08336 -0.00001 -0.00523 -0.00152 -0.00676 3.07661 D46 0.45132 0.00003 0.01396 0.00169 0.01565 0.46697 D47 -1.44707 0.00000 0.01294 0.00224 0.01518 -1.43189 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.039626 0.001800 NO RMS Displacement 0.007672 0.001200 NO Predicted change in Energy=-3.986275D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001455 -1.053090 -0.142890 2 6 0 -1.709903 -1.555086 0.024400 3 6 0 -0.627877 -0.678915 0.214667 4 6 0 -0.857267 0.711007 0.211292 5 6 0 -2.156059 1.206829 0.040559 6 6 0 -3.227710 0.327745 -0.127752 7 1 0 0.833220 -2.270974 0.137106 8 1 0 -3.835811 -1.738895 -0.284303 9 1 0 -1.543489 -2.630621 0.015056 10 6 0 0.733192 -1.217186 0.456957 11 6 0 0.310522 1.647159 0.340612 12 1 0 -2.331733 2.282059 0.036606 13 1 0 -4.236724 0.716370 -0.252397 14 1 0 0.718677 1.678163 1.369191 15 8 0 3.110524 -0.173217 0.633128 16 8 0 1.335147 1.241244 -0.574751 17 16 0 2.061807 -0.260991 -0.386015 18 1 0 0.945531 -1.231581 1.549603 19 1 0 0.082315 2.681265 0.011614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395741 0.000000 3 C 2.429347 1.405226 0.000000 4 C 2.799112 2.428394 1.408728 0.000000 5 C 2.419831 2.797766 2.433451 1.400660 0.000000 6 C 1.399331 2.423209 2.808870 2.425045 1.396264 7 H 4.033159 2.644366 2.162284 3.428624 4.586962 8 H 1.089255 2.156054 3.415168 3.888363 3.406522 9 H 2.153884 1.088373 2.165029 3.417001 3.886119 10 C 3.786071 2.503996 1.483560 2.511542 3.794339 11 C 4.300501 3.799537 2.511389 1.502276 2.523478 12 H 3.406459 3.887223 3.420847 2.161658 1.089493 13 H 2.160757 3.408952 3.897274 3.411124 2.157670 14 H 4.856492 4.261499 2.949907 2.181679 3.201801 15 O 6.223557 5.051399 3.795587 4.086950 5.476546 16 O 4.925098 4.177413 2.857211 2.388659 3.545181 17 S 5.130609 4.008606 2.787450 3.134094 4.486296 18 H 4.298266 3.079324 2.136144 2.968974 4.224088 19 H 4.845504 4.599878 3.440408 2.191940 2.680506 6 7 8 9 10 6 C 0.000000 7 H 4.828524 0.000000 8 H 2.159930 4.718109 0.000000 9 H 3.407188 2.406863 2.477808 0.000000 10 C 4.291555 1.105793 4.658051 2.715944 0.000000 11 C 3.805168 3.958079 5.389616 4.673623 2.897699 12 H 2.156184 5.545911 4.305032 4.975562 4.670672 13 H 1.088427 5.897480 2.487986 4.304346 5.379766 14 H 4.431528 4.138458 5.929056 5.051406 3.035693 15 O 6.403367 3.135719 7.179457 5.299121 2.602425 16 O 4.674821 3.618611 5.975316 4.860634 2.733249 17 S 5.328442 2.413113 6.080826 4.332916 1.841230 18 H 4.760353 1.757299 5.146049 3.241508 1.113180 19 H 4.063833 5.010417 5.914143 5.555123 3.977423 11 12 13 14 15 11 C 0.000000 12 H 2.734416 0.000000 13 H 4.679260 2.482719 0.000000 14 H 1.107035 3.383116 5.301943 0.000000 15 O 3.352513 6.000198 7.453695 3.112929 0.000000 16 O 1.432659 3.860448 5.605814 2.085628 2.571310 17 S 2.689985 5.094006 6.375310 2.940249 1.464979 18 H 3.186227 5.037389 5.822155 2.924145 2.578227 19 H 1.108915 2.446961 4.752327 1.803936 4.207659 16 17 18 19 16 O 0.000000 17 S 1.679394 0.000000 18 H 3.283222 2.436131 0.000000 19 H 1.996765 3.568384 4.291960 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 -2.997756 -0.931243 -0.163193 2 6 0 -1.724259 -1.489679 -0.043006 3 6 0 -0.605165 -0.665161 0.163050 4 6 0 -0.779426 0.731440 0.223489 5 6 0 -2.060463 1.284142 0.099742 6 6 0 -3.168910 0.455362 -0.084711 7 1 0 0.790181 -2.307758 -0.011182 8 1 0 -3.861003 -1.577430 -0.317221 9 1 0 -1.600709 -2.569434 -0.101497 10 6 0 0.737704 -1.265759 0.355235 11 6 0 0.426621 1.615158 0.369529 12 1 0 -2.193516 2.364527 0.145122 13 1 0 -4.163851 0.887823 -0.172715 14 1 0 0.854197 1.585669 1.390233 15 8 0 3.157260 -0.323292 0.528784 16 8 0 1.417687 1.209958 -0.582370 17 16 0 2.087653 -0.326072 -0.472264 18 1 0 0.969011 -1.335765 1.441866 19 1 0 0.233586 2.670629 0.089506 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4257644 0.6885825 0.5673907 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 341.1081108815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\irc product clean up.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000230 0.000105 0.000217 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789668922865E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-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 0.000059895 -0.000076484 -0.000011596 2 6 -0.000098104 -0.000043653 -0.000001539 3 6 0.000050098 0.000111330 0.000030280 4 6 0.000021847 -0.000049079 -0.000025877 5 6 -0.000094183 -0.000008667 -0.000045842 6 6 0.000024395 0.000080975 0.000030105 7 1 0.000009674 -0.000017642 -0.000043752 8 1 -0.000011126 0.000008223 0.000009707 9 1 0.000005773 0.000003569 0.000034739 10 6 0.000009083 -0.000023276 0.000117324 11 6 -0.000045933 0.000066026 0.000045984 12 1 0.000014243 0.000005648 0.000003996 13 1 -0.000005936 -0.000009086 -0.000027708 14 1 0.000004495 -0.000009221 -0.000005039 15 8 0.000002262 -0.000014009 -0.000006993 16 8 0.000072722 -0.000060741 -0.000030391 17 16 -0.000016398 0.000093340 -0.000024052 18 1 -0.000018934 -0.000011387 -0.000078988 19 1 0.000016126 -0.000045866 0.000029641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117324 RMS 0.000045377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080995 RMS 0.000022586 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= -5.45D-06 DEPred=-3.99D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 6.43D-02 DXNew= 8.4853D-01 1.9296D-01 Trust test= 1.37D+00 RLast= 6.43D-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 0.11493 0.11811 Eigenvalues --- 0.14789 0.16000 0.16001 0.16002 0.16030 Eigenvalues --- 0.19196 0.21999 0.22215 0.22742 0.23125 Eigenvalues --- 0.23784 0.24541 0.31278 0.32626 0.32896 Eigenvalues --- 0.32980 0.33109 0.33570 0.34878 0.34893 Eigenvalues --- 0.34986 0.35013 0.36620 0.38418 0.40338 Eigenvalues --- 0.41688 0.43961 0.45297 0.45833 0.46167 Eigenvalues --- 0.89668 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.77417387D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52422 -0.66879 -0.03261 0.39614 -0.21896 Iteration 1 RMS(Cart)= 0.00227346 RMS(Int)= 0.00001516 Iteration 2 RMS(Cart)= 0.00000274 RMS(Int)= 0.00001504 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001504 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 2.80369 R8 2.64686 0.00006 0.00011 0.00013 0.00024 2.64711 R9 2.83889 0.00002 0.00005 0.00004 0.00008 2.83897 R10 2.63856 -0.00003 -0.00016 0.00001 -0.00016 2.63840 R11 2.05884 0.00000 -0.00002 0.00003 0.00001 2.05885 R12 2.05683 0.00001 0.00001 0.00002 0.00002 2.05685 R13 2.08965 0.00003 0.00028 -0.00004 0.00023 2.08988 R14 3.47942 0.00003 -0.00010 0.00032 0.00023 3.47966 R15 2.10361 -0.00008 -0.00008 -0.00026 -0.00034 2.10326 R16 2.09199 0.00000 -0.00022 0.00016 -0.00007 2.09192 R17 2.70733 0.00006 0.00018 0.00005 0.00022 2.70755 R18 2.09555 -0.00005 -0.00003 -0.00022 -0.00025 2.09530 R19 2.76841 0.00000 0.00017 -0.00009 0.00008 2.76849 R20 3.17360 -0.00006 -0.00023 -0.00014 -0.00037 3.17323 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 -0.00048 2.09659 A9 2.10338 0.00003 0.00042 0.00007 0.00052 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 -0.00014 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 -0.00001 -0.00002 -0.00011 -0.00013 2.09540 A18 2.09500 0.00001 0.00000 0.00011 0.00012 2.09511 A19 1.96223 0.00000 -0.00041 0.00001 -0.00042 1.96180 A20 1.98102 -0.00002 0.00005 0.00014 0.00025 1.98127 A21 1.91771 0.00001 0.00011 0.00009 0.00018 1.91789 A22 1.87255 0.00000 -0.00070 0.00006 -0.00068 1.87188 A23 1.82796 0.00001 0.00049 -0.00012 0.00038 1.82833 A24 1.89490 0.00001 0.00053 -0.00020 0.00031 1.89521 A25 1.96496 0.00000 -0.00005 -0.00002 -0.00007 1.96489 A26 1.90117 0.00000 -0.00056 0.00024 -0.00030 1.90086 A27 1.97752 0.00001 0.00028 -0.00001 0.00026 1.97778 A28 1.91548 0.00001 -0.00009 0.00008 -0.00002 1.91546 A29 1.90225 0.00000 0.00010 -0.00008 0.00002 1.90227 A30 1.79449 -0.00001 0.00034 -0.00021 0.00012 1.79462 A31 2.08414 0.00001 -0.00001 -0.00015 -0.00010 2.08404 A32 1.80202 -0.00001 0.00002 -0.00006 -0.00006 1.80197 A33 1.77600 0.00001 0.00004 0.00022 0.00035 1.77635 A34 1.91169 0.00001 0.00061 -0.00018 0.00041 1.91210 D1 0.00452 0.00000 -0.00038 0.00007 -0.00031 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 -3.13593 D4 -0.00258 0.00000 -0.00090 0.00046 -0.00044 -0.00302 D5 0.01229 -0.00001 -0.00091 -0.00021 -0.00112 0.01117 D6 -3.13511 -0.00001 -0.00112 -0.00001 -0.00113 -3.13624 D7 -3.13075 -0.00001 -0.00079 -0.00034 -0.00113 -3.13188 D8 0.00503 -0.00001 -0.00100 -0.00013 -0.00114 0.00390 D9 -0.01927 0.00002 0.00183 0.00023 0.00207 -0.01721 D10 3.09041 0.00003 0.00246 0.00049 0.00295 3.09336 D11 3.13089 0.00002 0.00223 -0.00004 0.00220 3.13309 D12 -0.04261 0.00003 0.00286 0.00022 0.00308 -0.03953 D13 0.01739 -0.00002 -0.00201 -0.00039 -0.00240 0.01499 D14 -3.08446 -0.00003 -0.00222 -0.00073 -0.00296 -3.08742 D15 -3.09218 -0.00003 -0.00263 -0.00065 -0.00327 -3.09545 D16 0.08916 -0.00003 -0.00284 -0.00099 -0.00383 0.08532 D17 0.33315 0.00003 0.00275 0.00059 0.00333 0.33648 D18 2.46267 0.00001 0.00152 0.00078 0.00229 2.46496 D19 -1.69524 0.00001 0.00232 0.00068 0.00300 -1.69223 D20 -2.84074 0.00003 0.00338 0.00085 0.00422 -2.83652 D21 -0.71122 0.00001 0.00215 0.00104 0.00318 -0.70804 D22 1.41406 0.00002 0.00295 0.00094 0.00389 1.41795 D23 -0.00078 0.00001 0.00074 0.00025 0.00099 0.00021 D24 -3.13992 0.00001 0.00083 -0.00015 0.00068 -3.13925 D25 3.10047 0.00001 0.00095 0.00060 0.00156 3.10203 D26 -0.03868 0.00001 0.00104 0.00020 0.00124 -0.03743 D27 -1.29164 0.00002 0.00242 0.00026 0.00268 -1.28896 D28 0.83719 0.00002 0.00187 0.00051 0.00239 0.83958 D29 2.82285 0.00001 0.00210 0.00040 0.00250 2.82535 D30 1.88997 0.00001 0.00221 -0.00009 0.00211 1.89208 D31 -2.26439 0.00001 0.00166 0.00016 0.00183 -2.26256 D32 -0.27872 0.00001 0.00189 0.00005 0.00194 -0.27679 D33 -0.01413 0.00001 0.00073 0.00005 0.00078 -0.01335 D34 3.13327 0.00001 0.00094 -0.00015 0.00079 3.13405 D35 3.12502 0.00001 0.00064 0.00045 0.00109 3.12611 D36 -0.01077 0.00001 0.00085 0.00025 0.00110 -0.00967 D37 2.39837 0.00002 -0.00007 -0.00052 -0.00058 2.39779 D38 0.41623 0.00000 -0.00074 -0.00038 -0.00112 0.41511 D39 -1.70619 0.00000 -0.00110 -0.00037 -0.00146 -1.70765 D40 2.59486 -0.00001 -0.00177 -0.00023 -0.00200 2.59286 D41 0.26043 0.00001 -0.00062 -0.00058 -0.00121 0.25922 D42 -1.72171 0.00000 -0.00130 -0.00044 -0.00175 -1.72346 D43 -1.10417 0.00000 -0.00046 0.00021 -0.00027 -1.10444 D44 1.05437 0.00000 -0.00096 0.00039 -0.00057 1.05380 D45 3.07661 0.00000 -0.00070 0.00022 -0.00049 3.07611 D46 0.46697 -0.00002 0.00010 -0.00023 -0.00012 0.46685 D47 -1.43189 -0.00001 -0.00015 -0.00020 -0.00035 -1.43224 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.010438 0.001800 NO RMS Displacement 0.002274 0.001200 NO Predicted change in Energy=-5.259921D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001569 -1.053200 -0.141612 2 6 0 -1.710257 -1.555068 0.027117 3 6 0 -0.627915 -0.678602 0.215444 4 6 0 -0.857349 0.711200 0.211128 5 6 0 -2.156047 1.206982 0.038524 6 6 0 -3.227571 0.327825 -0.129523 7 1 0 0.833130 -2.270265 0.132339 8 1 0 -3.836116 -1.739031 -0.281782 9 1 0 -1.544012 -2.630645 0.020580 10 6 0 0.733462 -1.217333 0.455529 11 6 0 0.310284 1.647369 0.342213 12 1 0 -2.331478 2.282251 0.033240 13 1 0 -4.236388 0.716282 -0.256359 14 1 0 0.718225 1.676637 1.370888 15 8 0 3.110825 -0.173362 0.632435 16 8 0 1.335091 1.242620 -0.573643 17 16 0 2.061734 -0.259608 -0.386517 18 1 0 0.946583 -1.234676 1.547795 19 1 0 0.082277 2.681909 0.014888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395646 0.000000 3 C 2.429413 1.405391 0.000000 4 C 2.799145 2.428432 1.408619 0.000000 5 C 2.419872 2.797817 2.433498 1.400788 0.000000 6 C 1.399447 2.423234 2.808933 2.425071 1.396181 7 H 4.032519 2.644124 2.162163 3.428273 4.586417 8 H 1.089257 2.156047 3.415304 3.888399 3.406498 9 H 2.153860 1.088369 2.165105 3.416978 3.886167 10 C 3.786023 2.503870 1.483651 2.511902 3.794794 11 C 4.300643 3.799667 2.511260 1.502319 2.523678 12 H 3.406586 3.887283 3.420814 2.161689 1.089498 13 H 2.160790 3.408919 3.897355 3.411228 2.157675 14 H 4.855567 4.259948 2.948608 2.181638 3.202687 15 O 6.223715 5.051569 3.795699 4.087341 5.477045 16 O 4.925856 4.178770 2.857822 2.388528 3.544582 17 S 5.130965 4.009641 2.787853 3.133798 4.485668 18 H 4.298247 3.077971 2.136216 2.971074 4.226808 19 H 4.846199 4.600576 3.440585 2.192054 2.680683 6 7 8 9 10 6 C 0.000000 7 H 4.827829 0.000000 8 H 2.159955 4.717580 0.000000 9 H 3.407264 2.406900 2.477931 0.000000 10 C 4.291804 1.105916 4.657987 2.715422 0.000000 11 C 3.805279 3.957937 5.389778 4.673677 2.898006 12 H 2.156214 5.545265 4.305100 4.975622 4.671110 13 H 1.088439 5.896657 2.487856 4.304359 5.380062 14 H 4.431685 4.138265 5.927911 5.049131 3.035321 15 O 6.403673 3.136079 7.179631 5.299067 2.602504 16 O 4.674609 3.618112 5.976354 4.862563 2.733592 17 S 5.328026 2.412762 6.081472 4.334622 1.841354 18 H 4.762180 1.757507 5.145477 3.237928 1.112999 19 H 4.064192 5.010150 5.914942 5.555905 3.977725 11 12 13 14 15 11 C 0.000000 12 H 2.734491 0.000000 13 H 4.679470 2.482904 0.000000 14 H 1.106999 3.384783 5.302679 0.000000 15 O 3.352957 6.000644 7.454057 3.113253 0.000000 16 O 1.432775 3.859127 5.605272 2.085688 2.571549 17 S 2.689830 5.092892 6.374609 2.939818 1.465024 18 H 3.188179 5.040667 5.824465 2.925608 2.578413 19 H 1.108784 2.446686 4.752698 1.803812 4.207855 16 17 18 19 16 O 0.000000 17 S 1.679201 0.000000 18 H 3.284575 2.436367 0.000000 19 H 1.996863 3.568178 4.293770 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 -0.041028 3 6 0 -0.605308 -0.665212 0.163503 4 6 0 -0.779370 0.731317 0.223617 5 6 0 -2.060239 1.284359 0.098202 6 6 0 -3.168709 0.455783 -0.086401 7 1 0 0.789593 -2.307358 -0.016937 8 1 0 -3.861557 -1.577159 -0.315557 9 1 0 -1.601620 -2.569702 -0.097194 10 6 0 0.737689 -1.266527 0.353235 11 6 0 0.426717 1.614686 0.371860 12 1 0 -2.192866 2.364837 0.142728 13 1 0 -4.163414 0.888396 -0.176445 14 1 0 0.853972 1.582928 1.392590 15 8 0 3.157464 -0.324632 0.528022 16 8 0 1.417957 1.210901 -0.580634 17 16 0 2.087581 -0.325228 -0.472800 18 1 0 0.969603 -1.340020 1.439320 19 1 0 0.234142 2.670671 0.093989 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254796 0.6885694 0.5673294 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 341.1009138848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\irc product clean up.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000242 -0.000004 0.000042 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677495156E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-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 0.000038779 -0.000026065 0.000002196 2 6 -0.000039611 0.000011810 -0.000005005 3 6 0.000026830 0.000017333 -0.000009907 4 6 0.000014825 -0.000015670 0.000006241 5 6 -0.000030800 -0.000024541 0.000001616 6 6 0.000024942 0.000039901 0.000013607 7 1 0.000002129 0.000011158 0.000002460 8 1 -0.000006330 0.000005068 0.000005424 9 1 0.000007447 0.000003583 0.000002756 10 6 -0.000043954 -0.000005937 0.000040614 11 6 -0.000041712 -0.000009731 -0.000034496 12 1 0.000009806 -0.000000264 -0.000005228 13 1 0.000000177 -0.000006893 -0.000008752 14 1 0.000007337 -0.000005677 0.000009135 15 8 -0.000043102 0.000000192 -0.000031893 16 8 0.000031339 -0.000007860 0.000019383 17 16 0.000032080 0.000024102 0.000010978 18 1 0.000008206 -0.000004380 -0.000027508 19 1 0.000001611 -0.000006129 0.000008377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043954 RMS 0.000020451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053036 RMS 0.000010718 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= -8.57D-07 DEPred=-5.26D-07 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.40D-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 0.15937 0.16000 0.16001 0.16003 Eigenvalues --- 0.19345 0.22000 0.22255 0.22764 0.23051 Eigenvalues --- 0.23703 0.24583 0.31377 0.32519 0.32693 Eigenvalues --- 0.32967 0.33073 0.33632 0.34879 0.34892 Eigenvalues --- 0.34986 0.35013 0.36630 0.38090 0.40368 Eigenvalues --- 0.41697 0.43765 0.45222 0.45795 0.46234 Eigenvalues --- 0.90293 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.16715000D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23272 -0.25964 -0.03944 0.08527 -0.01892 Iteration 1 RMS(Cart)= 0.00051605 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000124 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 -0.00009 -0.00010 2.66181 R7 2.80369 -0.00002 0.00000 -0.00009 -0.00009 2.80360 R8 2.64711 -0.00001 0.00003 -0.00003 -0.00001 2.64710 R9 2.83897 -0.00002 0.00000 -0.00009 -0.00009 2.83888 R10 2.63840 -0.00004 -0.00002 -0.00009 -0.00010 2.63830 R11 2.05885 0.00000 0.00000 -0.00001 -0.00001 2.05885 R12 2.05685 0.00000 0.00001 -0.00001 0.00000 2.05685 R13 2.08988 -0.00001 0.00001 -0.00004 -0.00003 2.08985 R14 3.47966 0.00001 0.00012 0.00001 0.00012 3.47978 R15 2.10326 -0.00003 -0.00014 0.00002 -0.00013 2.10314 R16 2.09192 0.00001 -0.00001 0.00005 0.00004 2.09196 R17 2.70755 0.00000 0.00002 -0.00001 0.00001 2.70756 R18 2.09530 -0.00001 -0.00008 0.00003 -0.00005 2.09525 R19 2.76849 -0.00005 -0.00004 -0.00004 -0.00008 2.76842 R20 3.17323 -0.00003 -0.00003 -0.00004 -0.00007 3.17316 A1 2.09814 0.00000 0.00001 -0.00001 0.00001 2.09815 A2 2.09212 0.00001 0.00002 0.00004 0.00007 2.09219 A3 2.09292 -0.00001 -0.00004 -0.00004 -0.00007 2.09285 A4 2.09960 0.00000 -0.00001 0.00000 -0.00001 2.09959 A5 2.08975 0.00001 0.00004 0.00004 0.00008 2.08983 A6 2.09380 -0.00001 -0.00003 -0.00004 -0.00007 2.09373 A7 2.08227 0.00000 0.00000 -0.00001 0.00000 2.08227 A8 2.09659 0.00000 0.00003 -0.00001 0.00002 2.09661 A9 2.10390 0.00000 -0.00003 0.00002 -0.00002 2.10389 A10 2.09507 0.00001 0.00002 0.00001 0.00003 2.09510 A11 2.08055 0.00000 -0.00008 0.00004 -0.00004 2.08051 A12 2.10688 -0.00001 0.00007 -0.00005 0.00002 2.10690 A13 2.09844 0.00000 -0.00002 0.00001 -0.00001 2.09843 A14 2.09346 -0.00001 -0.00003 -0.00004 -0.00007 2.09339 A15 2.09128 0.00001 0.00005 0.00003 0.00009 2.09137 A16 2.09266 0.00000 0.00001 -0.00001 0.00000 2.09266 A17 2.09540 -0.00001 -0.00003 -0.00003 -0.00006 2.09533 A18 2.09511 0.00001 0.00003 0.00004 0.00007 2.09518 A19 1.96180 0.00000 0.00003 -0.00004 0.00000 1.96180 A20 1.98127 0.00000 -0.00011 0.00001 -0.00010 1.98117 A21 1.91789 0.00001 0.00007 0.00015 0.00023 1.91812 A22 1.87188 0.00000 0.00000 -0.00008 -0.00007 1.87180 A23 1.82833 0.00000 -0.00002 0.00000 -0.00002 1.82831 A24 1.89521 -0.00001 0.00003 -0.00005 -0.00003 1.89519 A25 1.96489 -0.00001 -0.00003 -0.00008 -0.00011 1.96478 A26 1.90086 0.00001 0.00006 0.00004 0.00010 1.90096 A27 1.97778 0.00000 0.00003 0.00005 0.00008 1.97786 A28 1.91546 -0.00001 -0.00006 -0.00006 -0.00012 1.91534 A29 1.90227 0.00000 -0.00001 0.00000 -0.00001 1.90226 A30 1.79462 0.00000 0.00001 0.00005 0.00007 1.79468 A31 2.08404 -0.00001 0.00004 0.00000 0.00004 2.08408 A32 1.80197 -0.00001 -0.00005 -0.00004 -0.00009 1.80188 A33 1.77635 0.00000 0.00005 0.00002 0.00006 1.77641 A34 1.91210 0.00000 -0.00003 -0.00003 -0.00006 1.91205 D1 0.00420 0.00000 -0.00010 0.00019 0.00009 0.00430 D2 3.13712 0.00000 -0.00005 0.00006 0.00000 3.13712 D3 -3.13593 0.00000 -0.00012 0.00022 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 -0.00038 -3.13662 D7 -3.13188 0.00000 -0.00016 -0.00013 -0.00029 -3.13217 D8 0.00390 -0.00001 -0.00028 -0.00012 -0.00039 0.00351 D9 -0.01721 0.00000 0.00039 -0.00012 0.00027 -0.01694 D10 3.09336 0.00000 0.00038 -0.00009 0.00029 3.09365 D11 3.13309 0.00000 0.00034 0.00002 0.00035 3.13344 D12 -0.03953 0.00000 0.00033 0.00004 0.00037 -0.03915 D13 0.01499 0.00000 -0.00040 -0.00004 -0.00043 0.01456 D14 -3.08742 0.00000 -0.00054 -0.00004 -0.00058 -3.08801 D15 -3.09545 0.00000 -0.00039 -0.00006 -0.00045 -3.09590 D16 0.08532 0.00000 -0.00053 -0.00007 -0.00060 0.08472 D17 0.33648 0.00001 -0.00008 0.00018 0.00010 0.33659 D18 2.46496 0.00000 -0.00014 0.00006 -0.00008 2.46489 D19 -1.69223 0.00000 -0.00012 0.00011 -0.00001 -1.69225 D20 -2.83652 0.00000 -0.00009 0.00021 0.00012 -2.83640 D21 -0.70804 0.00000 -0.00015 0.00009 -0.00006 -0.70810 D22 1.41795 0.00000 -0.00013 0.00014 0.00000 1.41795 D23 0.00021 0.00000 0.00012 0.00013 0.00025 0.00046 D24 -3.13925 0.00000 0.00021 0.00009 0.00031 -3.13894 D25 3.10203 0.00000 0.00026 0.00013 0.00040 3.10242 D26 -0.03743 0.00001 0.00036 0.00010 0.00046 -0.03698 D27 -1.28896 0.00001 0.00059 0.00009 0.00068 -1.28828 D28 0.83958 0.00000 0.00054 -0.00001 0.00053 0.84011 D29 2.82535 0.00001 0.00061 0.00011 0.00072 2.82607 D30 1.89208 0.00000 0.00045 0.00008 0.00053 1.89261 D31 -2.26256 0.00000 0.00040 -0.00002 0.00038 -2.26218 D32 -0.27679 0.00001 0.00047 0.00010 0.00057 -0.27622 D33 -0.01335 0.00000 0.00017 -0.00006 0.00011 -0.01324 D34 3.13405 0.00000 0.00029 -0.00007 0.00022 3.13427 D35 3.12611 0.00000 0.00008 -0.00002 0.00005 3.12616 D36 -0.00967 0.00000 0.00019 -0.00004 0.00015 -0.00952 D37 2.39779 0.00000 0.00075 -0.00005 0.00070 2.39850 D38 0.41511 0.00000 0.00078 -0.00001 0.00077 0.41589 D39 -1.70765 0.00000 0.00072 -0.00014 0.00057 -1.70708 D40 2.59286 0.00000 0.00075 -0.00011 0.00064 2.59350 D41 0.25922 -0.00001 0.00071 -0.00021 0.00050 0.25973 D42 -1.72346 0.00000 0.00074 -0.00017 0.00057 -1.72289 D43 -1.10444 0.00001 0.00035 0.00013 0.00048 -1.10396 D44 1.05380 0.00000 0.00032 0.00002 0.00034 1.05413 D45 3.07611 0.00000 0.00028 0.00003 0.00031 3.07642 D46 0.46685 -0.00002 -0.00091 -0.00010 -0.00101 0.46583 D47 -1.43224 0.00000 -0.00087 -0.00006 -0.00092 -1.43317 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002052 0.001800 NO RMS Displacement 0.000516 0.001200 YES Predicted change in Energy=-3.785703D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001558 -1.053224 -0.141447 2 6 0 -1.710314 -1.555063 0.027479 3 6 0 -0.627952 -0.678557 0.215557 4 6 0 -0.857402 0.711190 0.211106 5 6 0 -2.156041 1.206975 0.038099 6 6 0 -3.227512 0.327835 -0.129921 7 1 0 0.833118 -2.270110 0.132313 8 1 0 -3.836184 -1.739021 -0.281333 9 1 0 -1.544034 -2.630632 0.021387 10 6 0 0.733435 -1.217194 0.455494 11 6 0 0.310156 1.647307 0.342682 12 1 0 -2.331341 2.282261 0.032438 13 1 0 -4.236289 0.716223 -0.257278 14 1 0 0.718006 1.675989 1.371432 15 8 0 3.111071 -0.173828 0.631350 16 8 0 1.335162 1.243047 -0.573178 17 16 0 2.061453 -0.259434 -0.387055 18 1 0 0.946937 -1.234491 1.547618 19 1 0 0.082195 2.682014 0.015943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.429369 1.405398 0.000000 4 C 2.799082 2.428391 1.408568 0.000000 5 C 2.419843 2.797792 2.433470 1.400785 0.000000 6 C 1.399469 2.423215 2.808895 2.425012 1.396126 7 H 4.032431 2.644112 2.162105 3.428151 4.586292 8 H 1.089259 2.156045 3.415295 3.888338 3.406437 9 H 2.153859 1.088364 2.165065 3.416904 3.886138 10 C 3.785948 2.503850 1.483603 2.511803 3.794719 11 C 4.300547 3.799583 2.511146 1.502272 2.523646 12 H 3.406595 3.887255 3.420746 2.161638 1.089495 13 H 2.160769 3.408868 3.897317 3.411200 2.157665 14 H 4.855158 4.259418 2.948141 2.181537 3.202795 15 O 6.223728 5.051557 3.795778 4.087621 5.477320 16 O 4.926094 4.179131 2.858056 2.388579 3.544497 17 S 5.130742 4.009579 2.787779 3.133628 4.485351 18 H 4.298420 3.078079 2.136288 2.971125 4.227042 19 H 4.846268 4.600657 3.440580 2.192049 2.680659 6 7 8 9 10 6 C 0.000000 7 H 4.827712 0.000000 8 H 2.159931 4.717578 0.000000 9 H 3.407275 2.406892 2.478016 0.000000 10 C 4.291729 1.105900 4.657965 2.715349 0.000000 11 C 3.805188 3.957765 5.389690 4.673545 2.897803 12 H 2.156215 5.545075 4.305080 4.975590 4.670976 13 H 1.088437 5.896512 2.487748 4.304339 5.379991 14 H 4.431556 4.137676 5.927442 5.048409 3.034747 15 O 6.403815 3.135683 7.179636 5.298863 2.602439 16 O 4.674621 3.618293 5.976682 4.862990 2.733685 17 S 5.327679 2.412752 6.081323 4.334621 1.841420 18 H 4.762461 1.757427 5.145665 3.237828 1.112932 19 H 4.064185 5.010086 5.915034 5.555975 3.977580 11 12 13 14 15 11 C 0.000000 12 H 2.734396 0.000000 13 H 4.679427 2.482989 0.000000 14 H 1.107019 3.385112 5.302724 0.000000 15 O 3.353355 6.000910 7.454231 3.113890 0.000000 16 O 1.432781 3.858753 5.605212 2.085625 2.571435 17 S 2.689837 5.092428 6.374191 2.939897 1.464983 18 H 3.187809 5.040875 5.824841 2.924781 2.578377 19 H 1.108758 2.446473 4.752714 1.803800 4.208165 16 17 18 19 16 O 0.000000 17 S 1.679164 0.000000 18 H 3.284310 2.436359 0.000000 19 H 1.996901 3.568191 4.293346 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997967 -0.931183 -0.162411 2 6 0 -1.724864 -1.489828 -0.040694 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 -0.086911 7 1 0 0.789611 -2.307245 -0.016803 8 1 0 -3.861565 -1.577177 -0.315302 9 1 0 -1.601598 -2.569752 -0.096421 10 6 0 0.737669 -1.266434 0.353372 11 6 0 0.426613 1.614562 0.372510 12 1 0 -2.192703 2.364849 0.141916 13 1 0 -4.163278 0.888362 -0.177550 14 1 0 0.853675 1.582202 1.393325 15 8 0 3.157666 -0.325125 0.527277 16 8 0 1.418142 1.211265 -0.579899 17 16 0 2.087369 -0.325064 -0.473042 18 1 0 0.969879 -1.339908 1.439326 19 1 0 0.234128 2.670691 0.095231 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255103 0.6885915 0.5673342 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 341.1029932521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\irc product clean up.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000048 -0.000003 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677988354E-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 0.000007430 -0.000020623 -0.000001934 2 6 -0.000023093 -0.000008383 0.000000179 3 6 0.000016572 0.000002942 0.000000451 4 6 0.000018373 -0.000005435 0.000004665 5 6 -0.000023534 0.000006200 -0.000000466 6 6 -0.000003544 0.000021076 0.000001087 7 1 0.000002781 -0.000001410 0.000002052 8 1 -0.000003456 0.000000956 0.000001835 9 1 0.000003157 -0.000001968 -0.000003294 10 6 -0.000012697 -0.000008779 0.000002778 11 6 -0.000005856 0.000000851 -0.000014762 12 1 0.000001764 0.000003202 -0.000001979 13 1 -0.000002122 -0.000002455 -0.000000659 14 1 0.000004702 0.000001411 0.000008641 15 8 -0.000011430 0.000000066 -0.000012418 16 8 0.000007926 0.000002880 0.000004736 17 16 0.000015579 0.000008211 0.000009596 18 1 0.000005360 -0.000000006 -0.000000514 19 1 0.000002088 0.000001264 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023534 RMS 0.000008693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024938 RMS 0.000004997 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= -4.93D-08 DEPred=-3.79D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.11D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00121 0.00720 0.01332 0.01639 0.01959 Eigenvalues --- 0.02035 0.02112 0.02113 0.02118 0.02242 Eigenvalues --- 0.02558 0.04140 0.06424 0.06521 0.06805 Eigenvalues --- 0.07363 0.09945 0.11196 0.11463 0.11828 Eigenvalues --- 0.14826 0.15437 0.16000 0.16002 0.16009 Eigenvalues --- 0.18807 0.21998 0.22242 0.22755 0.22860 Eigenvalues --- 0.23784 0.24544 0.31492 0.31842 0.32696 Eigenvalues --- 0.32953 0.33248 0.34012 0.34887 0.34901 Eigenvalues --- 0.34989 0.35043 0.36295 0.37992 0.40565 Eigenvalues --- 0.41683 0.43133 0.44988 0.45804 0.50443 Eigenvalues --- 0.88068 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.30241556D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02334 0.01847 -0.06532 0.03059 -0.00708 Iteration 1 RMS(Cart)= 0.00007529 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 0.00000 0.00001 0.00001 2.66182 R7 2.80360 0.00000 0.00000 0.00000 0.00000 2.80360 R8 2.64710 0.00002 0.00000 0.00005 0.00006 2.64716 R9 2.83888 0.00001 0.00000 0.00001 0.00001 2.83890 R10 2.63830 0.00000 0.00000 0.00000 -0.00001 2.63829 R11 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 R14 3.47978 0.00001 0.00002 0.00004 0.00006 3.47984 R15 2.10314 0.00000 -0.00002 0.00001 -0.00002 2.10312 R16 2.09196 0.00001 0.00000 0.00003 0.00004 2.09200 R17 2.70756 0.00000 0.00000 0.00000 0.00000 2.70756 R18 2.09525 0.00000 -0.00001 0.00001 0.00000 2.09524 R19 2.76842 -0.00002 -0.00001 -0.00002 -0.00003 2.76839 R20 3.17316 0.00000 0.00000 -0.00001 -0.00001 3.17315 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 0.00001 0.00002 0.00003 2.09521 A19 1.96180 0.00000 0.00002 0.00002 0.00004 1.96184 A20 1.98117 0.00000 -0.00004 0.00002 -0.00002 1.98115 A21 1.91812 0.00000 0.00003 0.00003 0.00005 1.91817 A22 1.87180 0.00000 0.00001 -0.00001 0.00000 1.87180 A23 1.82831 0.00000 -0.00001 -0.00001 -0.00002 1.82829 A24 1.89519 -0.00001 0.00000 -0.00006 -0.00006 1.89513 A25 1.96478 0.00000 -0.00001 -0.00002 -0.00002 1.96476 A26 1.90096 0.00000 0.00001 0.00004 0.00006 1.90102 A27 1.97786 0.00000 0.00001 0.00002 0.00003 1.97789 A28 1.91534 0.00000 -0.00001 -0.00003 -0.00004 1.91530 A29 1.90226 0.00000 0.00000 -0.00001 -0.00002 1.90224 A30 1.79468 0.00000 0.00000 -0.00001 -0.00001 1.79468 A31 2.08408 0.00000 0.00002 0.00000 0.00002 2.08410 A32 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A33 1.77641 0.00000 0.00001 0.00003 0.00004 1.77645 A34 1.91205 0.00000 -0.00001 -0.00001 -0.00001 1.91203 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 0.00001 -0.01692 D10 3.09365 0.00000 0.00002 -0.00001 0.00001 3.09366 D11 3.13344 0.00000 0.00007 -0.00010 -0.00004 3.13341 D12 -0.03915 0.00000 0.00008 -0.00012 -0.00004 -0.03919 D13 0.01456 0.00000 -0.00005 0.00000 -0.00005 0.01450 D14 -3.08801 0.00000 -0.00007 -0.00001 -0.00008 -3.08809 D15 -3.09590 0.00000 -0.00006 0.00001 -0.00005 -3.09595 D16 0.08472 0.00000 -0.00008 0.00000 -0.00008 0.08464 D17 0.33659 0.00000 -0.00010 0.00012 0.00002 0.33661 D18 2.46489 0.00000 -0.00010 0.00014 0.00003 2.46492 D19 -1.69225 0.00000 -0.00011 0.00010 -0.00001 -1.69226 D20 -2.83640 0.00000 -0.00009 0.00010 0.00001 -2.83638 D21 -0.70810 0.00000 -0.00009 0.00012 0.00003 -0.70807 D22 1.41795 0.00000 -0.00010 0.00009 -0.00001 1.41794 D23 0.00046 0.00000 0.00005 0.00000 0.00005 0.00051 D24 -3.13894 0.00000 -0.00001 0.00010 0.00009 -3.13885 D25 3.10242 0.00000 0.00007 0.00001 0.00008 3.10250 D26 -0.03698 0.00000 0.00002 0.00011 0.00013 -0.03685 D27 -1.28828 0.00000 0.00012 -0.00007 0.00005 -1.28824 D28 0.84011 0.00000 0.00011 -0.00009 0.00002 0.84013 D29 2.82607 0.00000 0.00012 -0.00006 0.00006 2.82613 D30 1.89261 0.00000 0.00009 -0.00008 0.00001 1.89262 D31 -2.26218 0.00000 0.00008 -0.00010 -0.00001 -2.26219 D32 -0.27622 0.00000 0.00010 -0.00006 0.00003 -0.27619 D33 -0.01324 0.00000 -0.00001 0.00001 0.00000 -0.01324 D34 3.13427 0.00000 -0.00001 0.00005 0.00003 3.13430 D35 3.12616 0.00000 0.00004 -0.00009 -0.00005 3.12611 D36 -0.00952 0.00000 0.00004 -0.00005 -0.00001 -0.00953 D37 2.39850 0.00000 0.00023 -0.00012 0.00011 2.39860 D38 0.41589 0.00000 0.00023 -0.00013 0.00011 0.41599 D39 -1.70708 0.00000 0.00023 -0.00009 0.00014 -1.70694 D40 2.59350 0.00000 0.00024 -0.00009 0.00014 2.59364 D41 0.25973 0.00000 0.00022 -0.00014 0.00009 0.25981 D42 -1.72289 0.00000 0.00023 -0.00014 0.00009 -1.72279 D43 -1.10396 0.00000 0.00010 0.00006 0.00017 -1.10379 D44 1.05413 0.00000 0.00010 0.00005 0.00015 1.05428 D45 3.07642 0.00000 0.00009 0.00002 0.00011 3.07653 D46 0.46583 0.00000 -0.00025 0.00004 -0.00020 0.46563 D47 -1.43317 0.00000 -0.00025 0.00003 -0.00022 -1.43338 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000302 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-5.351652D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1059 -DE/DX = 0.0 ! ! R14 R(10,17) 1.8414 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1129 -DE/DX = 0.0 ! ! R16 R(11,14) 1.107 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,19) 1.1088 -DE/DX = 0.0 ! ! R19 R(15,17) 1.465 -DE/DX = 0.0 ! ! R20 R(16,17) 1.6792 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2149 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8736 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9115 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2978 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7383 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.962 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3052 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1269 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5438 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0405 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2046 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7165 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2311 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9422 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8266 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9005 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0538 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0448 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.4028 -DE/DX = 0.0 ! ! A20 A(3,10,17) 113.5125 -DE/DX = 0.0 ! ! A21 A(3,10,18) 109.9 -DE/DX = 0.0 ! ! A22 A(7,10,17) 107.2465 -DE/DX = 0.0 ! ! A23 A(7,10,18) 104.7547 -DE/DX = 0.0 ! ! A24 A(17,10,18) 108.5862 -DE/DX = 0.0 ! ! A25 A(4,11,14) 112.5737 -DE/DX = 0.0 ! ! A26 A(4,11,16) 108.917 -DE/DX = 0.0 ! ! A27 A(4,11,19) 113.3231 -DE/DX = 0.0 ! ! A28 A(14,11,16) 109.7409 -DE/DX = 0.0 ! ! A29 A(14,11,19) 108.9912 -DE/DX = 0.0 ! ! A30 A(16,11,19) 102.8278 -DE/DX = 0.0 ! ! A31 A(11,16,17) 119.409 -DE/DX = 0.0 ! ! A32 A(10,17,15) 103.24 -DE/DX = 0.0 ! ! A33 A(10,17,16) 101.781 -DE/DX = 0.0 ! ! A34 A(15,17,16) 109.5521 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2461 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.7437 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.6701 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1725 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7153 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4602 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2009 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9705 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.2531 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.533 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.2434 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.834 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -176.9298 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -177.3821 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8542 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 19.2849 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 141.2276 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -96.9588 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -162.5137 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -40.571 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 81.2426 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0264 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.848 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.7558 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.1185 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -73.8132 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 48.1348 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 161.9218 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 108.4386 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -129.6134 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -15.8263 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7586 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.5804 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.1159 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.5452 -DE/DX = 0.0 ! ! D37 D(3,10,17,15) 137.4237 -DE/DX = 0.0 ! ! D38 D(3,10,17,16) 23.8285 -DE/DX = 0.0 ! ! D39 D(7,10,17,15) -97.8083 -DE/DX = 0.0 ! ! D40 D(7,10,17,16) 148.5965 -DE/DX = 0.0 ! ! D41 D(18,10,17,15) 14.8812 -DE/DX = 0.0 ! ! D42 D(18,10,17,16) -98.7141 -DE/DX = 0.0 ! ! D43 D(4,11,16,17) -63.2521 -DE/DX = 0.0 ! ! D44 D(14,11,16,17) 60.3974 -DE/DX = 0.0 ! ! D45 D(19,11,16,17) 176.2659 -DE/DX = 0.0 ! ! D46 D(11,16,17,10) 26.6903 -DE/DX = 0.0 ! ! D47 D(11,16,17,15) -82.1145 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001558 -1.053224 -0.141447 2 6 0 -1.710314 -1.555063 0.027479 3 6 0 -0.627952 -0.678557 0.215557 4 6 0 -0.857402 0.711190 0.211106 5 6 0 -2.156041 1.206975 0.038099 6 6 0 -3.227512 0.327835 -0.129921 7 1 0 0.833118 -2.270110 0.132313 8 1 0 -3.836184 -1.739021 -0.281333 9 1 0 -1.544034 -2.630632 0.021387 10 6 0 0.733435 -1.217194 0.455494 11 6 0 0.310156 1.647307 0.342682 12 1 0 -2.331341 2.282261 0.032438 13 1 0 -4.236289 0.716223 -0.257278 14 1 0 0.718006 1.675989 1.371432 15 8 0 3.111071 -0.173828 0.631350 16 8 0 1.335162 1.243047 -0.573178 17 16 0 2.061453 -0.259434 -0.387055 18 1 0 0.946937 -1.234491 1.547618 19 1 0 0.082195 2.682014 0.015943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.429369 1.405398 0.000000 4 C 2.799082 2.428391 1.408568 0.000000 5 C 2.419843 2.797792 2.433470 1.400785 0.000000 6 C 1.399469 2.423215 2.808895 2.425012 1.396126 7 H 4.032431 2.644112 2.162105 3.428151 4.586292 8 H 1.089259 2.156045 3.415295 3.888338 3.406437 9 H 2.153859 1.088364 2.165065 3.416904 3.886138 10 C 3.785948 2.503850 1.483603 2.511803 3.794719 11 C 4.300547 3.799583 2.511146 1.502272 2.523646 12 H 3.406595 3.887255 3.420746 2.161638 1.089495 13 H 2.160769 3.408868 3.897317 3.411200 2.157665 14 H 4.855158 4.259418 2.948141 2.181537 3.202795 15 O 6.223728 5.051557 3.795778 4.087621 5.477320 16 O 4.926094 4.179131 2.858056 2.388579 3.544497 17 S 5.130742 4.009579 2.787779 3.133628 4.485351 18 H 4.298420 3.078079 2.136288 2.971125 4.227042 19 H 4.846268 4.600657 3.440580 2.192049 2.680659 6 7 8 9 10 6 C 0.000000 7 H 4.827712 0.000000 8 H 2.159931 4.717578 0.000000 9 H 3.407275 2.406892 2.478016 0.000000 10 C 4.291729 1.105900 4.657965 2.715349 0.000000 11 C 3.805188 3.957765 5.389690 4.673545 2.897803 12 H 2.156215 5.545075 4.305080 4.975590 4.670976 13 H 1.088437 5.896512 2.487748 4.304339 5.379991 14 H 4.431556 4.137676 5.927442 5.048409 3.034747 15 O 6.403815 3.135683 7.179636 5.298863 2.602439 16 O 4.674621 3.618293 5.976682 4.862990 2.733685 17 S 5.327679 2.412752 6.081323 4.334621 1.841420 18 H 4.762461 1.757427 5.145665 3.237828 1.112932 19 H 4.064185 5.010086 5.915034 5.555975 3.977580 11 12 13 14 15 11 C 0.000000 12 H 2.734396 0.000000 13 H 4.679427 2.482989 0.000000 14 H 1.107019 3.385112 5.302724 0.000000 15 O 3.353355 6.000910 7.454231 3.113890 0.000000 16 O 1.432781 3.858753 5.605212 2.085625 2.571435 17 S 2.689837 5.092428 6.374191 2.939897 1.464983 18 H 3.187809 5.040875 5.824841 2.924781 2.578377 19 H 1.108758 2.446473 4.752714 1.803800 4.208165 16 17 18 19 16 O 0.000000 17 S 1.679164 0.000000 18 H 3.284310 2.436359 0.000000 19 H 1.996901 3.568191 4.293346 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997967 -0.931183 -0.162411 2 6 0 -1.724864 -1.489828 -0.040694 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 -0.086911 7 1 0 0.789611 -2.307245 -0.016803 8 1 0 -3.861565 -1.577177 -0.315302 9 1 0 -1.601598 -2.569752 -0.096421 10 6 0 0.737669 -1.266434 0.353372 11 6 0 0.426613 1.614562 0.372510 12 1 0 -2.192703 2.364849 0.141916 13 1 0 -4.163278 0.888362 -0.177550 14 1 0 0.853675 1.582202 1.393325 15 8 0 3.157666 -0.325125 0.527277 16 8 0 1.418142 1.211265 -0.579899 17 16 0 2.087369 -0.325064 -0.473042 18 1 0 0.969879 -1.339908 1.439326 19 1 0 0.234128 2.670691 0.095231 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255103 0.6885915 0.5673342 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111162 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207576 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904300 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100438 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125093 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166730 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.811360 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854125 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846410 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611934 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020730 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851093 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861600 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.703597 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.558790 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779660 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.845418 Mulliken charges: 1 1 C -0.111162 2 C -0.207576 3 C 0.095700 4 C -0.100438 5 C -0.125093 6 C -0.166730 7 H 0.188640 8 H 0.145875 9 H 0.153590 10 C -0.611934 11 C -0.020730 12 H 0.148907 13 H 0.150860 14 H 0.138400 15 O -0.703597 16 O -0.558790 17 S 1.220340 18 H 0.209158 19 H 0.154582 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034713 2 C -0.053985 3 C 0.095700 4 C -0.100438 5 C 0.023814 6 C -0.015870 10 C -0.214137 11 C 0.272252 15 O -0.703597 16 O -0.558790 17 S 1.220340 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411029932521D+02 E-N=-6.104234010114D+02 KE=-3.436856959582D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C8H8O2S1|TW2115|15-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-3.0015583375,-1.0532242111,-0.1414472553|C,-1.71 03137928,-1.5550630391,0.027478927|C,-0.627952314,-0.6785568574,0.2155 574249|C,-0.8574018793,0.7111900791,0.2111059162|C,-2.1560407273,1.206 9754866,0.0380985629|C,-3.2275122256,0.327835449,-0.1299211014|H,0.833 1178572,-2.2701104765,0.132312819|H,-3.8361842607,-1.7390210589,-0.281 3334761|H,-1.5440336664,-2.6306323953,0.0213866362|C,0.7334354403,-1.2 171943058,0.4554943081|C,0.3101563566,1.6473072047,0.3426819897|H,-2.3 313406255,2.2822605076,0.0324384324|H,-4.236288813,0.7162234413,-0.257 2783587|H,0.7180055523,1.6759886708,1.371432325|O,3.1110714159,-0.1738 284079,0.6313496999|O,1.3351619694,1.2430474067,-0.573178223|S,2.06145 342,-0.2594342017,-0.3870552808|H,0.9469372875,-1.2344913713,1.5476181 444|H,0.0821953427,2.6820140792,0.0159425096||Version=EM64W-G09RevD.01 |State=1-A|HF=-0.0789678|RMSD=6.609e-009|RMSF=8.693e-006|Dipole=-1.540 1601,-0.4385522,-0.339203|PG=C01 [X(C8H8O2S1)]||@ TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 3 minutes 46.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 14:21:05 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\irc product clean up.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.0015583375,-1.0532242111,-0.1414472553 C,0,-1.7103137928,-1.5550630391,0.027478927 C,0,-0.627952314,-0.6785568574,0.2155574249 C,0,-0.8574018793,0.7111900791,0.2111059162 C,0,-2.1560407273,1.2069754866,0.0380985629 C,0,-3.2275122256,0.327835449,-0.1299211014 H,0,0.8331178572,-2.2701104765,0.132312819 H,0,-3.8361842607,-1.7390210589,-0.2813334761 H,0,-1.5440336664,-2.6306323953,0.0213866362 C,0,0.7334354403,-1.2171943058,0.4554943081 C,0,0.3101563566,1.6473072047,0.3426819897 H,0,-2.3313406255,2.2822605076,0.0324384324 H,0,-4.236288813,0.7162234413,-0.2572783587 H,0,0.7180055523,1.6759886708,1.371432325 O,0,3.1110714159,-0.1738284079,0.6313496999 O,0,1.3351619694,1.2430474067,-0.573178223 S,0,2.06145342,-0.2594342017,-0.3870552808 H,0,0.9469372875,-1.2344913713,1.5476181444 H,0,0.0821953427,2.6820140792,0.0159425096 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4054 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1059 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.8414 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.1129 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.107 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.4328 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.1088 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.465 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.6792 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2149 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.8736 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9115 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2978 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.7383 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.962 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3052 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1269 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.5438 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0405 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.2046 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7165 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2311 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9422 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.8266 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9005 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0538 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0448 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 112.4028 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 113.5125 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 109.9 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 107.2465 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 104.7547 calculate D2E/DX2 analytically ! ! A24 A(17,10,18) 108.5862 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 112.5737 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 108.917 calculate D2E/DX2 analytically ! ! A27 A(4,11,19) 113.3231 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 109.7409 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 108.9912 calculate D2E/DX2 analytically ! ! A30 A(16,11,19) 102.8278 calculate D2E/DX2 analytically ! ! A31 A(11,16,17) 119.409 calculate D2E/DX2 analytically ! ! A32 A(10,17,15) 103.24 calculate D2E/DX2 analytically ! ! A33 A(10,17,16) 101.781 calculate D2E/DX2 analytically ! ! A34 A(15,17,16) 109.5521 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2461 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.7437 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.6701 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.1725 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6237 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7153 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.4602 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2009 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.9705 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 177.2531 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.533 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -2.2434 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.834 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -176.9298 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -177.3821 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 4.8542 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 19.2849 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 141.2276 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -96.9588 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -162.5137 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) -40.571 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 81.2426 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0264 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.848 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 177.7558 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -2.1185 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -73.8132 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) 48.1348 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) 161.9218 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 108.4386 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) -129.6134 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) -15.8263 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.7586 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.5804 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.1159 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.5452 calculate D2E/DX2 analytically ! ! D37 D(3,10,17,15) 137.4237 calculate D2E/DX2 analytically ! ! D38 D(3,10,17,16) 23.8285 calculate D2E/DX2 analytically ! ! D39 D(7,10,17,15) -97.8083 calculate D2E/DX2 analytically ! ! D40 D(7,10,17,16) 148.5965 calculate D2E/DX2 analytically ! ! D41 D(18,10,17,15) 14.8812 calculate D2E/DX2 analytically ! ! D42 D(18,10,17,16) -98.7141 calculate D2E/DX2 analytically ! ! D43 D(4,11,16,17) -63.2521 calculate D2E/DX2 analytically ! ! D44 D(14,11,16,17) 60.3974 calculate D2E/DX2 analytically ! ! D45 D(19,11,16,17) 176.2659 calculate D2E/DX2 analytically ! ! D46 D(11,16,17,10) 26.6903 calculate D2E/DX2 analytically ! ! D47 D(11,16,17,15) -82.1145 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 -3.001558 -1.053224 -0.141447 2 6 0 -1.710314 -1.555063 0.027479 3 6 0 -0.627952 -0.678557 0.215557 4 6 0 -0.857402 0.711190 0.211106 5 6 0 -2.156041 1.206975 0.038099 6 6 0 -3.227512 0.327835 -0.129921 7 1 0 0.833118 -2.270110 0.132313 8 1 0 -3.836184 -1.739021 -0.281333 9 1 0 -1.544034 -2.630632 0.021387 10 6 0 0.733435 -1.217194 0.455494 11 6 0 0.310156 1.647307 0.342682 12 1 0 -2.331341 2.282261 0.032438 13 1 0 -4.236289 0.716223 -0.257278 14 1 0 0.718006 1.675989 1.371432 15 8 0 3.111071 -0.173828 0.631350 16 8 0 1.335162 1.243047 -0.573178 17 16 0 2.061453 -0.259434 -0.387055 18 1 0 0.946937 -1.234491 1.547618 19 1 0 0.082195 2.682014 0.015943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.429369 1.405398 0.000000 4 C 2.799082 2.428391 1.408568 0.000000 5 C 2.419843 2.797792 2.433470 1.400785 0.000000 6 C 1.399469 2.423215 2.808895 2.425012 1.396126 7 H 4.032431 2.644112 2.162105 3.428151 4.586292 8 H 1.089259 2.156045 3.415295 3.888338 3.406437 9 H 2.153859 1.088364 2.165065 3.416904 3.886138 10 C 3.785948 2.503850 1.483603 2.511803 3.794719 11 C 4.300547 3.799583 2.511146 1.502272 2.523646 12 H 3.406595 3.887255 3.420746 2.161638 1.089495 13 H 2.160769 3.408868 3.897317 3.411200 2.157665 14 H 4.855158 4.259418 2.948141 2.181537 3.202795 15 O 6.223728 5.051557 3.795778 4.087621 5.477320 16 O 4.926094 4.179131 2.858056 2.388579 3.544497 17 S 5.130742 4.009579 2.787779 3.133628 4.485351 18 H 4.298420 3.078079 2.136288 2.971125 4.227042 19 H 4.846268 4.600657 3.440580 2.192049 2.680659 6 7 8 9 10 6 C 0.000000 7 H 4.827712 0.000000 8 H 2.159931 4.717578 0.000000 9 H 3.407275 2.406892 2.478016 0.000000 10 C 4.291729 1.105900 4.657965 2.715349 0.000000 11 C 3.805188 3.957765 5.389690 4.673545 2.897803 12 H 2.156215 5.545075 4.305080 4.975590 4.670976 13 H 1.088437 5.896512 2.487748 4.304339 5.379991 14 H 4.431556 4.137676 5.927442 5.048409 3.034747 15 O 6.403815 3.135683 7.179636 5.298863 2.602439 16 O 4.674621 3.618293 5.976682 4.862990 2.733685 17 S 5.327679 2.412752 6.081323 4.334621 1.841420 18 H 4.762461 1.757427 5.145665 3.237828 1.112932 19 H 4.064185 5.010086 5.915034 5.555975 3.977580 11 12 13 14 15 11 C 0.000000 12 H 2.734396 0.000000 13 H 4.679427 2.482989 0.000000 14 H 1.107019 3.385112 5.302724 0.000000 15 O 3.353355 6.000910 7.454231 3.113890 0.000000 16 O 1.432781 3.858753 5.605212 2.085625 2.571435 17 S 2.689837 5.092428 6.374191 2.939897 1.464983 18 H 3.187809 5.040875 5.824841 2.924781 2.578377 19 H 1.108758 2.446473 4.752714 1.803800 4.208165 16 17 18 19 16 O 0.000000 17 S 1.679164 0.000000 18 H 3.284310 2.436359 0.000000 19 H 1.996901 3.568191 4.293346 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997967 -0.931183 -0.162411 2 6 0 -1.724864 -1.489828 -0.040694 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 -0.086911 7 1 0 0.789611 -2.307245 -0.016803 8 1 0 -3.861565 -1.577177 -0.315302 9 1 0 -1.601598 -2.569752 -0.096421 10 6 0 0.737669 -1.266434 0.353372 11 6 0 0.426613 1.614562 0.372510 12 1 0 -2.192703 2.364849 0.141916 13 1 0 -4.163278 0.888362 -0.177550 14 1 0 0.853675 1.582202 1.393325 15 8 0 3.157666 -0.325125 0.527277 16 8 0 1.418142 1.211265 -0.579899 17 16 0 2.087369 -0.325064 -0.473042 18 1 0 0.969879 -1.339908 1.439326 19 1 0 0.234128 2.670691 0.095231 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255103 0.6885915 0.5673342 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 341.1029932521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\irc product clean up.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677988358E-01 A.U. after 2 cycles NFock= 1 Conv=0.15D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111162 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207576 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904300 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100438 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125093 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166730 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.811360 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854125 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846410 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611935 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020730 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851093 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861600 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.703597 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.558790 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779660 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.845418 Mulliken charges: 1 1 C -0.111162 2 C -0.207576 3 C 0.095700 4 C -0.100438 5 C -0.125093 6 C -0.166730 7 H 0.188640 8 H 0.145875 9 H 0.153590 10 C -0.611935 11 C -0.020730 12 H 0.148907 13 H 0.150860 14 H 0.138400 15 O -0.703597 16 O -0.558790 17 S 1.220340 18 H 0.209158 19 H 0.154582 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034713 2 C -0.053985 3 C 0.095700 4 C -0.100438 5 C 0.023814 6 C -0.015870 10 C -0.214137 11 C 0.272252 15 O -0.703597 16 O -0.558790 17 S 1.220340 APT charges: 1 1 C -0.104364 2 C -0.271628 3 C 0.210340 4 C -0.146029 5 C -0.105660 6 C -0.263744 7 H 0.214073 8 H 0.181975 9 H 0.180918 10 C -0.820992 11 C 0.101601 12 H 0.173439 13 H 0.194149 14 H 0.108385 15 O -0.817162 16 O -0.760381 17 S 1.587655 18 H 0.207808 19 H 0.129596 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077611 2 C -0.090710 3 C 0.210340 4 C -0.146029 5 C 0.067779 6 C -0.069595 10 C -0.399112 11 C 0.339582 15 O -0.817162 16 O -0.760381 17 S 1.587655 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411029932521D+02 E-N=-6.104234010309D+02 KE=-3.436856959541D+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 --- -2.2843 -1.2505 -0.9108 0.0719 0.3057 0.7698 Low frequencies --- 46.1230 115.6797 147.1056 Diagonal vibrational polarizability: 36.8175711 35.3995308 54.1963262 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 115.6797 147.1056 Red. masses -- 5.4260 4.9211 3.6135 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5077 3.4667 5.3434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.11 -0.06 -0.05 0.21 0.00 0.04 0.03 2 6 -0.03 0.01 -0.05 -0.04 -0.02 0.16 -0.04 -0.02 0.16 3 6 0.00 -0.02 -0.13 -0.02 0.00 -0.06 0.00 -0.06 0.09 4 6 0.02 -0.02 -0.06 -0.02 0.00 -0.14 0.04 -0.05 0.08 5 6 0.01 0.00 0.10 -0.02 -0.01 -0.20 0.09 0.01 -0.10 6 6 -0.02 0.02 0.19 -0.04 -0.03 -0.03 0.07 0.06 -0.17 7 1 -0.05 -0.01 -0.49 -0.02 0.05 -0.36 -0.03 -0.03 -0.27 8 1 -0.06 0.04 0.17 -0.08 -0.07 0.42 -0.03 0.07 0.05 9 1 -0.05 0.01 -0.12 -0.05 -0.03 0.31 -0.10 -0.03 0.28 10 6 -0.01 -0.09 -0.25 -0.01 -0.01 -0.18 0.01 -0.09 -0.09 11 6 0.02 -0.01 -0.14 -0.06 0.03 0.01 0.07 -0.10 0.16 12 1 0.03 0.00 0.16 -0.02 0.00 -0.36 0.15 0.02 -0.19 13 1 -0.02 0.04 0.32 -0.04 -0.04 -0.06 0.11 0.11 -0.36 14 1 0.05 0.05 -0.15 -0.23 0.03 0.08 0.17 -0.32 0.11 15 8 -0.14 0.12 0.29 0.03 -0.20 0.00 -0.09 0.17 0.02 16 8 0.01 -0.05 -0.15 0.13 0.12 0.19 -0.08 -0.01 -0.04 17 16 0.09 0.01 0.04 0.04 0.08 -0.01 -0.02 0.02 -0.05 18 1 -0.06 -0.34 -0.25 0.00 -0.20 -0.19 0.10 -0.26 -0.12 19 1 0.01 -0.02 -0.20 -0.06 0.03 0.00 0.09 -0.04 0.39 4 5 6 A A A Frequencies -- 236.6985 270.8252 296.5535 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 0.05 -0.04 0.27 0.07 -0.04 0.41 -0.04 -0.14 -0.10 8 1 -0.13 0.05 0.31 0.08 -0.07 0.20 -0.01 0.07 -0.13 9 1 -0.10 0.00 -0.24 0.17 -0.02 -0.20 -0.07 -0.05 0.03 10 6 -0.02 0.02 0.08 0.01 0.06 0.10 -0.03 -0.17 0.01 11 6 0.02 -0.13 0.09 0.09 0.00 0.07 -0.03 0.12 -0.13 12 1 0.07 0.03 -0.23 0.05 0.00 -0.21 0.15 -0.04 0.10 13 1 -0.05 0.06 0.29 0.06 -0.09 0.22 0.10 0.07 0.06 14 1 -0.05 -0.37 0.12 0.13 -0.21 0.06 -0.17 0.49 -0.05 15 8 0.11 0.21 -0.07 -0.29 -0.10 0.12 -0.07 0.19 -0.08 16 8 0.04 -0.02 0.07 0.04 0.10 -0.04 0.21 0.13 0.16 17 16 0.02 -0.05 0.03 -0.12 0.01 -0.08 -0.15 -0.06 0.01 18 1 -0.14 0.24 0.12 0.04 0.37 0.13 -0.03 -0.29 0.00 19 1 0.11 -0.06 0.31 0.12 0.06 0.29 -0.19 0.02 -0.46 7 8 9 A A A Frequencies -- 341.1178 351.3913 431.1367 Red. masses -- 3.8775 4.5252 3.4632 Frc consts -- 0.2658 0.3292 0.3793 IR Inten -- 7.5946 13.1070 39.4211 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 0.07 -0.01 -0.07 -0.08 -0.01 0.06 0.07 2 6 0.16 0.08 -0.07 0.00 0.02 0.15 0.00 0.03 -0.08 3 6 0.06 0.18 0.01 -0.04 0.11 -0.04 0.04 -0.05 0.07 4 6 -0.03 0.16 0.05 -0.06 0.11 -0.06 -0.05 -0.07 0.14 5 6 -0.07 0.05 -0.10 -0.14 0.00 0.15 -0.01 0.01 -0.05 6 6 0.00 -0.07 0.01 -0.07 -0.07 -0.07 -0.04 0.07 -0.03 7 1 -0.23 0.00 -0.38 -0.11 0.05 0.15 0.09 -0.06 0.27 8 1 0.15 -0.15 0.19 0.04 -0.11 -0.19 -0.02 0.05 0.17 9 1 0.29 0.10 -0.20 0.05 0.01 0.42 -0.03 0.04 -0.30 10 6 -0.03 -0.08 -0.09 -0.03 0.12 -0.05 0.10 0.02 0.00 11 6 0.01 0.11 0.07 0.08 -0.06 0.02 -0.13 0.03 -0.01 12 1 -0.16 0.05 -0.26 -0.26 -0.03 0.40 0.08 0.03 -0.21 13 1 -0.04 -0.17 0.02 -0.08 -0.12 -0.16 -0.02 0.07 -0.12 14 1 0.01 0.12 0.07 -0.01 -0.23 0.06 -0.18 0.41 0.01 15 8 0.02 0.07 -0.05 -0.08 0.11 0.05 -0.08 0.03 0.06 16 8 -0.08 -0.11 0.07 0.19 0.00 0.09 -0.02 -0.10 0.15 17 16 -0.05 -0.11 0.03 0.06 -0.11 -0.11 0.09 -0.03 -0.13 18 1 -0.06 -0.42 -0.12 -0.03 0.30 -0.03 0.23 0.31 0.00 19 1 0.13 0.10 -0.01 0.23 -0.01 0.12 -0.20 -0.08 -0.41 10 11 12 A A A Frequencies -- 445.6496 468.6270 558.3032 Red. masses -- 3.0386 3.5955 4.0350 Frc consts -- 0.3556 0.4652 0.7410 IR Inten -- 9.9210 0.2458 5.8651 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.13 -0.14 -0.10 0.14 -0.03 -0.09 -0.10 2 6 -0.04 0.03 -0.02 -0.08 -0.01 -0.14 -0.09 -0.15 0.06 3 6 -0.06 0.01 0.26 -0.10 0.02 0.02 -0.15 0.01 -0.09 4 6 -0.02 0.02 0.06 0.05 0.03 0.22 0.08 0.04 0.07 5 6 -0.03 -0.03 -0.15 0.01 -0.08 0.04 0.13 0.05 -0.07 6 6 -0.08 -0.04 0.16 0.01 -0.07 -0.14 0.19 -0.07 0.11 7 1 -0.11 0.07 -0.21 -0.07 0.07 -0.02 -0.07 0.09 0.07 8 1 0.00 -0.02 -0.42 -0.19 -0.10 0.43 -0.11 0.07 -0.28 9 1 0.01 0.04 -0.21 0.03 0.02 -0.43 -0.04 -0.15 0.26 10 6 -0.02 0.00 0.01 -0.09 0.06 -0.01 -0.12 0.15 -0.10 11 6 0.06 -0.04 -0.02 0.13 0.03 -0.01 0.03 0.11 0.06 12 1 -0.01 -0.01 -0.49 -0.05 -0.08 -0.04 0.08 0.04 -0.24 13 1 -0.11 -0.05 0.42 0.08 0.02 -0.45 0.18 -0.02 0.30 14 1 0.08 -0.11 -0.03 0.27 0.15 -0.07 0.05 0.36 0.05 15 8 0.00 0.01 0.01 0.03 0.01 -0.01 0.02 0.02 0.00 16 8 0.10 0.04 -0.03 0.11 0.07 -0.08 -0.08 -0.13 0.07 17 16 0.04 0.01 -0.03 0.01 0.00 0.02 0.02 0.01 -0.01 18 1 0.17 -0.21 -0.05 -0.11 0.06 0.00 -0.20 0.34 -0.05 19 1 0.07 -0.02 0.05 0.03 0.00 -0.08 0.02 0.04 -0.22 13 14 15 A A A Frequencies -- 578.4809 643.4439 692.2064 Red. masses -- 5.4966 7.7069 4.5216 Frc consts -- 1.0837 1.8800 1.2765 IR Inten -- 5.6321 72.2075 23.6747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.02 -0.08 0.05 0.03 -0.03 0.09 0.08 -0.03 2 6 -0.08 0.25 0.06 0.00 -0.06 0.05 0.06 0.02 0.08 3 6 0.14 0.02 -0.13 0.00 -0.02 -0.10 0.08 -0.01 -0.21 4 6 0.18 0.03 -0.01 -0.05 -0.04 0.16 -0.06 -0.06 0.28 5 6 0.05 -0.28 -0.05 0.00 0.03 -0.05 -0.05 -0.04 -0.06 6 6 -0.17 -0.06 0.01 0.00 0.03 0.05 -0.14 0.04 0.05 7 1 0.11 -0.16 0.24 -0.03 -0.09 0.17 0.25 0.04 0.05 8 1 -0.11 -0.15 -0.10 0.04 0.07 -0.17 0.16 -0.01 -0.18 9 1 -0.11 0.22 0.33 -0.05 -0.07 0.15 -0.03 0.00 0.30 10 6 0.09 -0.11 0.04 0.02 0.01 -0.08 0.08 0.10 -0.11 11 6 0.09 0.19 0.11 -0.13 0.11 0.06 0.06 -0.14 -0.04 12 1 0.01 -0.27 0.00 0.06 0.05 -0.32 0.07 0.00 -0.50 13 1 -0.09 0.15 0.20 -0.01 -0.01 0.08 -0.16 -0.02 0.03 14 1 0.15 0.26 0.07 0.00 0.09 0.00 0.21 0.08 -0.10 15 8 -0.01 -0.01 0.01 0.07 -0.02 0.05 -0.01 0.00 -0.03 16 8 -0.09 -0.02 0.01 -0.13 0.44 -0.12 0.12 -0.06 -0.03 17 16 0.02 0.00 -0.02 0.09 -0.25 0.01 -0.10 0.03 0.07 18 1 0.04 0.10 0.06 -0.12 0.20 -0.01 -0.14 0.22 -0.03 19 1 0.09 0.17 0.03 -0.46 0.12 0.31 -0.07 -0.20 -0.21 16 17 18 A A A Frequencies -- 742.8811 798.4019 831.0015 Red. masses -- 4.8007 1.2224 5.2345 Frc consts -- 1.5610 0.4591 2.1298 IR Inten -- 26.7451 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 0.20 0.39 -0.39 0.01 -0.11 0.18 0.07 0.05 -0.12 8 1 -0.02 0.01 -0.08 0.06 0.03 -0.54 -0.23 -0.13 0.05 9 1 0.01 0.06 -0.35 0.06 0.04 -0.40 0.12 0.25 0.28 10 6 0.20 0.37 -0.16 -0.01 -0.05 -0.03 0.11 0.00 0.05 11 6 -0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.14 -0.19 -0.09 12 1 0.14 -0.11 0.14 0.03 0.02 -0.34 -0.02 0.14 -0.22 13 1 0.07 0.15 -0.11 0.08 0.04 -0.55 0.31 0.02 0.02 14 1 -0.13 -0.08 0.04 -0.05 -0.10 0.01 -0.20 -0.20 -0.05 15 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 16 8 -0.06 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 17 16 -0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 -0.01 0.00 18 1 0.25 0.05 -0.16 -0.04 0.15 0.00 0.09 -0.19 0.03 19 1 -0.02 0.02 0.08 0.07 0.05 0.08 -0.21 -0.18 -0.04 19 20 21 A A A Frequencies -- 862.7707 881.2997 902.3465 Red. masses -- 1.7942 2.9482 1.4702 Frc consts -- 0.7869 1.3491 0.7053 IR Inten -- 82.8161 5.0140 11.7191 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.02 -0.09 -0.02 -0.02 0.03 0.02 -0.06 2 6 0.01 -0.01 -0.03 -0.06 -0.14 -0.06 0.03 0.01 -0.09 3 6 0.00 0.03 -0.08 0.01 -0.10 -0.04 -0.02 0.00 0.07 4 6 0.02 -0.03 -0.01 -0.06 0.07 0.00 0.02 0.00 -0.02 5 6 0.02 -0.07 0.03 -0.08 0.16 0.04 0.02 -0.05 0.10 6 6 -0.03 0.02 0.05 -0.02 -0.01 0.03 -0.01 0.00 0.04 7 1 -0.07 0.29 -0.49 0.42 0.06 -0.17 -0.11 -0.07 0.13 8 1 0.05 0.03 -0.15 -0.18 0.09 0.04 -0.01 -0.03 0.41 9 1 -0.01 -0.02 0.19 -0.23 -0.17 0.21 -0.06 -0.03 0.54 10 6 -0.05 0.09 0.17 0.22 -0.02 0.06 -0.04 -0.01 -0.06 11 6 -0.01 -0.02 0.02 0.08 0.15 0.02 -0.03 0.02 -0.04 12 1 0.11 -0.04 -0.25 -0.18 0.15 -0.27 0.11 -0.01 -0.53 13 1 0.03 0.07 -0.35 -0.03 -0.07 -0.20 0.04 0.05 -0.24 14 1 -0.03 0.07 0.03 0.10 0.00 0.01 -0.09 -0.18 0.00 15 8 -0.04 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 16 8 -0.01 0.00 0.01 0.02 -0.02 -0.01 -0.01 -0.01 0.01 17 16 0.03 -0.01 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.01 18 1 -0.21 -0.51 0.11 0.24 -0.27 0.02 0.08 0.19 -0.05 19 1 -0.08 -0.05 -0.07 0.30 0.19 0.10 0.09 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 -0.08 -0.05 0.08 0.01 -0.01 0.02 0.04 0.01 -0.02 8 1 0.03 0.00 -0.24 -0.05 -0.05 0.43 -0.07 -0.03 0.55 9 1 -0.03 -0.02 0.47 0.07 0.03 -0.35 0.02 0.02 -0.28 10 6 0.01 -0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 0.01 11 6 0.05 -0.06 0.07 0.08 -0.08 0.10 -0.03 0.02 -0.03 12 1 -0.08 0.01 0.38 0.01 0.06 -0.40 -0.04 -0.03 0.40 13 1 0.03 -0.02 -0.46 -0.04 -0.07 -0.03 0.08 0.06 -0.57 14 1 0.13 0.33 0.02 0.13 0.46 0.05 -0.03 -0.14 -0.02 15 8 0.02 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 16 8 -0.01 0.02 -0.02 -0.02 0.03 -0.02 0.01 -0.01 0.01 17 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.17 0.11 -0.05 0.01 0.00 0.00 -0.07 -0.03 0.02 19 1 -0.20 -0.16 -0.23 -0.24 -0.21 -0.33 0.07 0.06 0.10 25 26 27 A A A Frequencies -- 1048.1962 1067.9889 1084.6596 Red. masses -- 1.8463 6.4592 2.4135 Frc consts -- 1.1952 4.3407 1.6729 IR Inten -- 79.4001 150.8206 78.6173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.01 -0.03 0.11 0.01 -0.02 0.03 0.00 2 6 0.08 0.04 -0.01 0.11 0.03 0.02 0.03 -0.05 0.01 3 6 -0.05 -0.08 0.06 -0.08 -0.10 -0.02 -0.02 0.00 -0.06 4 6 -0.04 0.06 -0.01 -0.07 0.11 0.02 -0.02 0.06 0.04 5 6 0.06 0.02 0.00 0.12 -0.01 0.01 0.04 -0.01 -0.01 6 6 -0.02 -0.07 -0.01 -0.03 -0.11 -0.01 -0.03 -0.03 -0.01 7 1 0.60 0.03 -0.04 0.21 0.03 -0.10 -0.52 -0.04 0.06 8 1 0.13 -0.15 0.00 0.19 -0.19 0.00 0.00 0.00 -0.01 9 1 -0.09 0.02 0.08 -0.21 0.00 -0.04 -0.11 -0.05 -0.07 10 6 -0.01 -0.02 -0.03 -0.04 -0.01 0.03 0.03 0.01 0.03 11 6 0.06 -0.04 -0.02 0.03 -0.06 -0.01 0.16 -0.10 -0.14 12 1 -0.15 -0.01 0.02 -0.24 -0.06 0.00 -0.08 -0.03 0.01 13 1 0.03 0.05 0.00 0.11 0.21 0.03 0.03 0.11 0.02 14 1 -0.09 0.09 0.04 -0.29 0.03 0.12 -0.21 -0.01 0.04 15 8 -0.09 0.00 -0.07 0.33 0.00 0.29 -0.05 0.00 -0.05 16 8 -0.04 0.03 0.02 -0.04 0.04 0.01 -0.13 0.08 0.09 17 16 0.05 -0.01 0.03 -0.15 0.00 -0.15 0.03 0.00 0.03 18 1 -0.65 0.06 0.12 -0.10 -0.11 0.03 0.59 -0.06 -0.11 19 1 0.10 -0.04 -0.15 0.36 -0.05 -0.34 0.33 -0.05 -0.23 28 29 30 A A A Frequencies -- 1104.0491 1131.3831 1150.4649 Red. masses -- 2.5043 1.3014 1.4232 Frc consts -- 1.7985 0.9815 1.1099 IR Inten -- 7.1128 20.6053 8.3801 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 0.01 0.01 0.03 0.00 0.08 0.06 0.01 2 6 0.08 0.03 0.03 0.01 0.01 0.00 -0.06 0.04 -0.01 3 6 -0.02 -0.11 -0.05 -0.01 -0.01 0.00 0.02 0.03 0.01 4 6 -0.07 0.07 -0.02 0.01 0.02 -0.02 0.03 0.01 0.01 5 6 0.09 0.00 0.02 0.01 0.00 0.00 -0.05 -0.08 -0.01 6 6 0.02 -0.12 -0.01 0.01 -0.02 0.00 0.09 -0.03 0.01 7 1 -0.33 0.01 -0.03 -0.01 0.01 -0.01 0.03 -0.01 0.03 8 1 0.15 -0.12 0.00 0.03 -0.01 0.00 -0.27 0.51 0.00 9 1 -0.43 -0.02 -0.11 -0.13 0.00 -0.02 -0.40 0.00 -0.04 10 6 -0.04 0.03 0.02 0.00 0.00 0.01 0.01 0.00 -0.01 11 6 -0.12 0.04 0.12 0.03 -0.01 -0.09 0.01 -0.02 0.00 12 1 -0.39 -0.06 -0.07 -0.18 -0.02 -0.03 -0.46 -0.13 -0.06 13 1 0.12 0.14 0.02 -0.01 -0.05 -0.01 -0.08 -0.41 -0.03 14 1 0.09 0.10 0.01 0.68 -0.01 -0.34 -0.15 -0.03 0.07 15 8 -0.05 0.00 -0.05 0.02 0.00 0.02 0.00 0.00 0.00 16 8 0.10 -0.04 -0.09 -0.04 -0.01 0.09 -0.01 0.01 0.00 17 16 0.02 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 18 1 0.50 0.01 -0.11 -0.04 -0.03 0.01 -0.12 -0.02 0.03 19 1 -0.21 -0.02 0.04 -0.48 0.01 0.34 0.07 -0.02 -0.08 31 32 33 A A A Frequencies -- 1156.8453 1199.9594 1236.7804 Red. masses -- 1.4209 1.1320 1.2294 Frc consts -- 1.1204 0.9604 1.1080 IR Inten -- 9.1061 54.9167 25.8602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.01 -0.01 0.00 -0.03 0.05 0.00 2 6 0.03 -0.09 0.00 0.01 -0.01 -0.01 0.04 0.01 0.01 3 6 -0.02 0.07 0.01 0.02 0.00 0.02 -0.06 -0.02 -0.02 4 6 0.00 0.09 0.00 -0.01 -0.01 0.00 -0.01 0.04 0.00 5 6 0.01 -0.07 0.00 0.00 0.01 0.00 0.07 0.00 0.01 6 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.01 7 1 0.14 -0.05 0.10 -0.34 -0.19 0.56 0.26 -0.07 0.26 8 1 -0.29 0.37 -0.01 0.04 -0.08 0.00 -0.20 0.28 -0.01 9 1 0.40 -0.04 0.05 -0.20 -0.03 0.00 0.37 0.05 0.04 10 6 0.05 -0.03 0.00 0.06 0.06 -0.04 -0.03 0.02 -0.01 11 6 -0.04 -0.05 0.01 0.00 0.01 0.01 -0.03 -0.01 0.01 12 1 -0.32 -0.10 -0.05 0.05 0.01 0.01 0.30 0.02 0.04 13 1 0.23 0.59 0.07 0.03 0.08 0.01 -0.22 -0.50 -0.06 14 1 0.03 0.00 -0.02 0.00 -0.02 0.01 0.06 0.00 -0.03 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 18 1 -0.02 -0.08 0.01 -0.37 -0.57 0.02 0.26 -0.33 -0.09 19 1 -0.15 -0.07 -0.03 -0.01 -0.01 -0.03 -0.03 -0.01 -0.02 34 35 36 A A A Frequencies -- 1245.9273 1265.1452 1268.5965 Red. masses -- 1.2916 1.2162 1.1287 Frc consts -- 1.1813 1.1469 1.0702 IR Inten -- 29.8430 18.3197 26.1510 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 -0.04 0.02 0.00 0.02 -0.01 0.00 2 6 -0.08 -0.01 -0.01 0.02 -0.02 0.00 -0.01 0.02 0.00 3 6 -0.06 0.05 -0.02 -0.01 -0.02 0.00 0.01 -0.01 0.00 4 6 0.08 0.02 0.02 0.03 0.02 0.02 -0.01 -0.02 -0.01 5 6 -0.01 -0.01 0.00 0.04 0.03 0.00 -0.03 -0.01 0.00 6 6 0.01 0.05 0.00 -0.04 0.00 -0.01 0.02 0.00 0.00 7 1 0.45 -0.04 0.21 -0.28 0.01 -0.09 0.14 -0.01 0.10 8 1 0.34 -0.42 0.01 -0.05 0.03 0.00 0.02 -0.01 0.00 9 1 -0.07 -0.01 -0.01 0.17 0.00 0.03 0.01 0.02 0.00 10 6 -0.02 0.00 0.00 0.05 -0.01 0.01 -0.04 0.02 -0.01 11 6 0.01 -0.01 -0.02 0.05 -0.01 -0.04 -0.04 -0.06 -0.03 12 1 -0.29 -0.04 -0.04 -0.13 0.01 0.00 -0.04 -0.02 0.00 13 1 0.00 0.00 0.00 -0.12 -0.20 -0.02 0.07 0.12 0.02 14 1 -0.27 -0.11 0.10 -0.50 0.26 0.21 0.05 0.67 -0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 0.02 -0.03 -0.02 0.00 0.00 0.00 17 16 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 18 1 0.31 -0.26 -0.09 -0.18 0.11 0.06 0.10 -0.13 -0.04 19 1 -0.27 -0.05 0.05 -0.40 0.03 0.47 0.44 0.17 0.48 37 38 39 A A A Frequencies -- 1272.8688 1294.1250 1354.1257 Red. masses -- 1.8487 1.5701 4.1433 Frc consts -- 1.7648 1.5493 4.4762 IR Inten -- 24.4455 39.6194 5.3398 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.02 0.03 0.00 -0.12 -0.15 -0.02 2 6 0.00 0.06 0.00 -0.05 -0.03 -0.01 0.14 -0.09 0.01 3 6 0.04 -0.12 0.00 -0.05 0.00 0.00 0.25 -0.04 0.04 4 6 -0.05 -0.16 -0.01 0.09 0.03 0.00 0.20 0.03 0.02 5 6 -0.02 0.04 0.00 0.06 0.01 0.01 0.08 0.15 0.02 6 6 0.02 0.01 0.00 -0.01 0.05 0.00 -0.16 0.09 -0.01 7 1 -0.07 0.00 0.10 -0.30 -0.01 -0.08 0.17 0.05 0.03 8 1 -0.01 0.04 0.00 0.21 -0.28 0.01 -0.34 0.17 -0.03 9 1 0.65 0.12 0.09 0.34 0.01 0.04 -0.44 -0.15 -0.07 10 6 -0.09 0.06 -0.01 0.10 -0.02 0.01 -0.20 0.07 -0.02 11 6 0.09 0.09 0.00 -0.12 -0.05 0.02 -0.09 -0.06 -0.02 12 1 -0.63 -0.05 -0.08 -0.39 -0.04 -0.05 -0.47 0.08 -0.05 13 1 0.05 0.08 0.01 -0.17 -0.33 -0.04 -0.22 -0.09 -0.03 14 1 -0.01 -0.14 0.03 0.27 0.01 -0.13 -0.01 -0.09 -0.03 15 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 16 8 -0.01 0.00 0.01 0.00 0.02 0.00 -0.02 0.01 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 0.05 -0.14 -0.04 -0.19 0.09 0.07 0.05 -0.03 -0.05 19 1 0.03 0.03 -0.08 0.40 0.02 -0.16 0.07 -0.03 -0.07 40 41 42 A A A Frequencies -- 1490.2003 1532.3521 1638.8128 Red. masses -- 4.9343 5.0442 10.4088 Frc consts -- 6.4560 6.9784 16.4706 IR Inten -- 14.7093 38.8997 4.0028 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.13 0.02 0.01 0.19 0.01 -0.06 0.33 0.01 2 6 -0.04 0.18 0.01 -0.21 -0.07 -0.03 -0.13 -0.19 -0.03 3 6 -0.23 -0.11 -0.04 0.25 -0.20 0.03 0.13 0.47 0.05 4 6 0.26 -0.04 0.03 0.16 0.23 0.03 0.04 -0.38 -0.02 5 6 -0.03 0.18 0.01 -0.21 0.02 -0.02 0.15 0.21 0.03 6 6 -0.19 -0.17 -0.03 0.06 -0.18 -0.01 -0.16 -0.45 -0.05 7 1 -0.12 -0.01 0.00 -0.13 0.03 -0.03 0.23 0.01 0.04 8 1 -0.23 0.47 0.00 0.20 -0.13 0.02 0.11 -0.02 0.01 9 1 -0.04 0.15 0.00 0.49 0.01 0.06 0.03 -0.08 0.00 10 6 0.08 0.00 0.01 -0.09 0.06 -0.01 -0.01 -0.03 -0.01 11 6 -0.07 -0.02 -0.01 -0.04 -0.06 -0.02 0.00 0.03 0.00 12 1 0.04 0.16 0.01 0.46 0.10 0.06 -0.10 0.09 0.00 13 1 0.13 0.52 0.05 0.16 0.15 0.03 0.06 0.12 0.02 14 1 -0.02 -0.08 0.00 -0.08 -0.06 0.03 0.04 0.00 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.04 0.00 -0.08 0.01 0.02 0.03 0.04 -0.01 19 1 0.07 0.01 -0.04 -0.15 -0.05 -0.03 0.17 0.03 0.02 43 44 45 A A A Frequencies -- 1649.9500 2652.9849 2655.3722 Red. masses -- 10.9574 1.0843 1.0856 Frc consts -- 17.5752 4.4962 4.5101 IR Inten -- 16.7964 67.7436 87.7303 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 0.20 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.02 -0.04 0.51 0.15 -0.02 0.23 0.07 8 1 -0.01 0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 0.06 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.03 0.01 -0.01 -0.01 -0.04 -0.07 0.00 -0.02 -0.03 11 6 0.03 0.00 0.01 0.01 -0.02 0.03 -0.03 0.04 -0.06 12 1 -0.13 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 -0.08 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.07 -0.02 -0.12 -0.01 -0.30 0.28 0.01 0.68 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 0.02 0.03 0.16 -0.08 0.72 0.07 -0.03 0.31 19 1 -0.12 -0.02 0.01 -0.04 0.22 -0.04 0.09 -0.52 0.10 46 47 48 A A A Frequencies -- 2720.0084 2734.2796 2747.4323 Red. masses -- 1.0458 1.0503 1.0696 Frc consts -- 4.5589 4.6264 4.7569 IR Inten -- 60.5088 89.7788 13.9360 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 7 1 0.00 0.06 0.02 -0.04 0.74 0.27 0.00 0.05 0.02 8 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.45 -0.33 -0.08 9 1 0.00 0.00 0.00 0.01 -0.12 -0.01 -0.04 0.34 0.02 10 6 0.00 0.00 0.00 0.01 -0.06 0.02 0.00 0.00 0.00 11 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.06 0.00 0.00 0.01 0.00 -0.07 0.52 0.02 13 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.48 -0.21 0.04 14 1 0.23 -0.03 0.54 -0.02 0.00 -0.04 0.01 0.00 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 -0.04 -0.12 0.03 -0.57 -0.01 0.00 -0.03 19 1 -0.15 0.76 -0.19 0.01 -0.05 0.01 -0.01 0.03 -0.01 49 50 51 A A A Frequencies -- 2752.1062 2757.7927 2766.7612 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8024 4.8671 IR Inten -- 64.7529 213.3214 135.8301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 2 6 -0.01 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 7 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 0.06 0.02 8 1 0.48 0.36 0.09 0.15 0.11 0.03 0.41 0.31 0.07 9 1 0.04 -0.32 -0.02 -0.08 0.71 0.04 -0.06 0.48 0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.09 0.69 0.03 -0.04 0.31 0.01 0.04 -0.35 -0.01 13 1 0.15 -0.07 0.01 -0.53 0.23 -0.05 0.54 -0.23 0.05 14 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 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 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 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 -- 744.066612620.917163181.08985 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 0.643986D-46 -46.191123 -106.358992 Total V=0 0.153439D+17 16.185936 37.269494 Vib (Bot) 0.843715D-60 -60.073804 -138.325047 Vib (Bot) 1 0.448362D+01 0.651629 1.500432 Vib (Bot) 2 0.176832D+01 0.247560 0.570029 Vib (Bot) 3 0.137953D+01 0.139732 0.321744 Vib (Bot) 4 0.829638D+00 -0.081111 -0.186766 Vib (Bot) 5 0.713302D+00 -0.146727 -0.337850 Vib (Bot) 6 0.642528D+00 -0.192108 -0.442344 Vib (Bot) 7 0.543958D+00 -0.264435 -0.608883 Vib (Bot) 8 0.524580D+00 -0.280188 -0.645158 Vib (Bot) 9 0.403780D+00 -0.393856 -0.906886 Vib (Bot) 10 0.386158D+00 -0.413235 -0.951508 Vib (Bot) 11 0.360349D+00 -0.443277 -1.020683 Vib (Bot) 12 0.278843D+00 -0.554640 -1.277105 Vib (Bot) 13 0.263818D+00 -0.578695 -1.332494 Vib (V=0) 0.201027D+03 2.303255 5.303440 Vib (V=0) 1 0.501142D+01 0.699961 1.611719 Vib (V=0) 2 0.233765D+01 0.368779 0.849145 Vib (V=0) 3 0.196735D+01 0.293881 0.676686 Vib (V=0) 4 0.146866D+01 0.166921 0.384349 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 0.202692 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 0.891594D+06 5.950167 13.700766 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007430 -0.000020622 -0.000001933 2 6 -0.000023092 -0.000008384 0.000000180 3 6 0.000016571 0.000002941 0.000000452 4 6 0.000018374 -0.000005434 0.000004666 5 6 -0.000023534 0.000006199 -0.000000467 6 6 -0.000003545 0.000021076 0.000001086 7 1 0.000002781 -0.000001410 0.000002053 8 1 -0.000003456 0.000000956 0.000001835 9 1 0.000003157 -0.000001968 -0.000003293 10 6 -0.000012699 -0.000008778 0.000002777 11 6 -0.000005857 0.000000851 -0.000014762 12 1 0.000001764 0.000003202 -0.000001979 13 1 -0.000002122 -0.000002455 -0.000000660 14 1 0.000004702 0.000001411 0.000008640 15 8 -0.000011432 0.000000069 -0.000012420 16 8 0.000007927 0.000002879 0.000004736 17 16 0.000015582 0.000008210 0.000009599 18 1 0.000005361 -0.000000006 -0.000000515 19 1 0.000002088 0.000001264 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023534 RMS 0.000008693 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024938 RMS 0.000004997 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= 69.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010405 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 0.00002 0.00000 0.00009 0.00009 2.64719 R9 2.83888 0.00001 0.00000 0.00000 0.00000 2.83888 R10 2.63830 0.00000 0.00000 -0.00005 -0.00005 2.63825 R11 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.08985 0.00000 0.00000 0.00000 0.00000 2.08984 R14 3.47978 0.00001 0.00000 0.00007 0.00007 3.47985 R15 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 R16 2.09196 0.00001 0.00000 0.00005 0.00005 2.09201 R17 2.70756 0.00000 0.00000 -0.00001 -0.00001 2.70755 R18 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 R19 2.76842 -0.00002 0.00000 -0.00004 -0.00004 2.76838 R20 3.17316 0.00000 0.00000 -0.00002 -0.00002 3.17314 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 0.00005 0.00005 2.09523 A19 1.96180 0.00000 0.00000 0.00005 0.00005 1.96184 A20 1.98117 0.00000 0.00000 0.00000 0.00000 1.98117 A21 1.91812 0.00000 0.00000 0.00004 0.00004 1.91816 A22 1.87180 0.00000 0.00000 0.00000 0.00000 1.87180 A23 1.82831 0.00000 0.00000 -0.00002 -0.00002 1.82830 A24 1.89519 -0.00001 0.00000 -0.00008 -0.00008 1.89511 A25 1.96478 0.00000 0.00000 -0.00002 -0.00002 1.96476 A26 1.90096 0.00000 0.00000 0.00009 0.00009 1.90105 A27 1.97786 0.00000 0.00000 0.00001 0.00001 1.97787 A28 1.91534 0.00000 0.00000 -0.00004 -0.00004 1.91530 A29 1.90226 0.00000 0.00000 -0.00002 -0.00002 1.90223 A30 1.79468 0.00000 0.00000 -0.00002 -0.00002 1.79466 A31 2.08408 0.00000 0.00000 0.00005 0.00005 2.08414 A32 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A33 1.77641 0.00000 0.00000 0.00004 0.00004 1.77646 A34 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 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 -0.00011 -0.00011 3.13333 D12 -0.03915 0.00000 0.00000 -0.00014 -0.00014 -0.03930 D13 0.01456 0.00000 0.00000 0.00000 0.00000 0.01456 D14 -3.08801 0.00000 0.00000 -0.00004 -0.00004 -3.08805 D15 -3.09590 0.00000 0.00000 0.00003 0.00003 -3.09587 D16 0.08472 0.00000 0.00000 -0.00002 -0.00002 0.08471 D17 0.33659 0.00000 0.00000 0.00010 0.00010 0.33669 D18 2.46489 0.00000 0.00000 0.00014 0.00014 2.46502 D19 -1.69225 0.00000 0.00000 0.00007 0.00007 -1.69218 D20 -2.83640 0.00000 0.00000 0.00008 0.00008 -2.83632 D21 -0.70810 0.00000 0.00000 0.00011 0.00011 -0.70799 D22 1.41795 0.00000 0.00000 0.00004 0.00004 1.41800 D23 0.00046 0.00000 0.00000 0.00005 0.00005 0.00051 D24 -3.13894 0.00000 0.00000 0.00008 0.00008 -3.13886 D25 3.10242 0.00000 0.00000 0.00010 0.00010 3.10252 D26 -0.03698 0.00000 0.00000 0.00013 0.00013 -0.03685 D27 -1.28828 0.00000 0.00000 -0.00014 -0.00014 -1.28842 D28 0.84011 0.00000 0.00000 -0.00014 -0.00014 0.83997 D29 2.82607 0.00000 0.00000 -0.00010 -0.00010 2.82597 D30 1.89261 0.00000 0.00000 -0.00019 -0.00019 1.89243 D31 -2.26218 0.00000 0.00000 -0.00019 -0.00019 -2.26237 D32 -0.27622 0.00000 0.00000 -0.00015 -0.00015 -0.27637 D33 -0.01324 0.00000 0.00000 -0.00005 -0.00005 -0.01328 D34 3.13427 0.00000 0.00000 -0.00003 -0.00003 3.13424 D35 3.12616 0.00000 0.00000 -0.00007 -0.00007 3.12609 D36 -0.00952 0.00000 0.00000 -0.00006 -0.00006 -0.00957 D37 2.39850 0.00000 0.00000 0.00001 0.00001 2.39850 D38 0.41589 0.00000 0.00000 -0.00001 -0.00001 0.41588 D39 -1.70708 0.00000 0.00000 0.00007 0.00007 -1.70701 D40 2.59350 0.00000 0.00000 0.00005 0.00005 2.59355 D41 0.25973 0.00000 0.00000 0.00000 0.00000 0.25973 D42 -1.72289 0.00000 0.00000 -0.00001 -0.00001 -1.72290 D43 -1.10396 0.00000 0.00000 0.00026 0.00026 -1.10369 D44 1.05413 0.00000 0.00000 0.00027 0.00027 1.05441 D45 3.07642 0.00000 0.00000 0.00022 0.00022 3.07664 D46 0.46583 0.00000 0.00000 -0.00017 -0.00017 0.46567 D47 -1.43317 0.00000 0.00000 -0.00019 -0.00019 -1.43336 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000333 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-7.490638D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1059 -DE/DX = 0.0 ! ! R14 R(10,17) 1.8414 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1129 -DE/DX = 0.0 ! ! R16 R(11,14) 1.107 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,19) 1.1088 -DE/DX = 0.0 ! ! R19 R(15,17) 1.465 -DE/DX = 0.0 ! ! R20 R(16,17) 1.6792 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2149 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8736 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9115 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2978 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7383 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.962 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3052 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1269 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5438 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0405 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2046 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7165 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2311 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9422 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8266 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9005 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0538 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0448 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.4028 -DE/DX = 0.0 ! ! A20 A(3,10,17) 113.5125 -DE/DX = 0.0 ! ! A21 A(3,10,18) 109.9 -DE/DX = 0.0 ! ! A22 A(7,10,17) 107.2465 -DE/DX = 0.0 ! ! A23 A(7,10,18) 104.7547 -DE/DX = 0.0 ! ! A24 A(17,10,18) 108.5862 -DE/DX = 0.0 ! ! A25 A(4,11,14) 112.5737 -DE/DX = 0.0 ! ! A26 A(4,11,16) 108.917 -DE/DX = 0.0 ! ! A27 A(4,11,19) 113.3231 -DE/DX = 0.0 ! ! A28 A(14,11,16) 109.7409 -DE/DX = 0.0 ! ! A29 A(14,11,19) 108.9912 -DE/DX = 0.0 ! ! A30 A(16,11,19) 102.8278 -DE/DX = 0.0 ! ! A31 A(11,16,17) 119.409 -DE/DX = 0.0 ! ! A32 A(10,17,15) 103.24 -DE/DX = 0.0 ! ! A33 A(10,17,16) 101.781 -DE/DX = 0.0 ! ! A34 A(15,17,16) 109.5521 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2461 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.7437 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.6701 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1725 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7153 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4602 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2009 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9705 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.2531 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.533 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.2434 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.834 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -176.9298 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -177.3821 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8542 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 19.2849 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 141.2276 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -96.9588 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -162.5137 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -40.571 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 81.2426 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0264 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.848 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.7558 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.1185 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -73.8132 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 48.1348 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 161.9218 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 108.4386 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -129.6134 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -15.8263 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7586 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.5804 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.1159 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.5452 -DE/DX = 0.0 ! ! D37 D(3,10,17,15) 137.4237 -DE/DX = 0.0 ! ! D38 D(3,10,17,16) 23.8285 -DE/DX = 0.0 ! ! D39 D(7,10,17,15) -97.8083 -DE/DX = 0.0 ! ! D40 D(7,10,17,16) 148.5965 -DE/DX = 0.0 ! ! D41 D(18,10,17,15) 14.8812 -DE/DX = 0.0 ! ! D42 D(18,10,17,16) -98.7141 -DE/DX = 0.0 ! ! D43 D(4,11,16,17) -63.2521 -DE/DX = 0.0 ! ! D44 D(14,11,16,17) 60.3974 -DE/DX = 0.0 ! ! D45 D(19,11,16,17) 176.2659 -DE/DX = 0.0 ! ! D46 D(11,16,17,10) 26.6903 -DE/DX = 0.0 ! ! 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67,0.00002353,-0.00000620,0.00000047,0.00000354,-0.00002108,-0.0000010 9,-0.00000278,0.00000141,-0.00000205,0.00000346,-0.00000096,-0.0000018 4,-0.00000316,0.00000197,0.00000329,0.00001270,0.00000878,-0.00000278, 0.00000586,-0.00000085,0.00001476,-0.00000176,-0.00000320,0.00000198,0 .00000212,0.00000246,0.00000066,-0.00000470,-0.00000141,-0.00000864,0. 00001143,-0.00000007,0.00001242,-0.00000793,-0.00000288,-0.00000474,-0 .00001558,-0.00000821,-0.00000960,-0.00000536,0.,0.00000051,-0.0000020 9,-0.00000126,0.|||@ HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 14:21:44 2017.