Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9556. 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 03-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Xylyle neSO2 Optimisation Freeze Endo.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=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 3.21522 -0.84293 -0.04621 C 1.94225 -1.40172 -0.16804 C 0.82254 -0.57717 -0.3723 C 0.99641 0.8193 -0.43212 C 2.27719 1.37257 -0.30582 C 3.38566 0.54418 -0.12125 H 4.07898 -1.48879 0.10639 H 1.81905 -2.48165 -0.11243 H 2.40945 2.45313 -0.34962 H 4.38026 0.97683 -0.03031 O -1.74541 0.89857 0.40942 S -2.609 -0.54154 0.43166 O -2.24436 -1.31312 1.62237 C -0.2096 1.70247 -0.58148 H -0.01703 2.75875 -0.30485 H -0.63666 1.66948 -1.60237 C -0.52041 -1.1786 -0.56167 H -0.75302 -1.25233 -1.64751 H -0.57217 -2.21908 -0.19075 Add virtual bond connecting atoms C14 and O11 Dist= 3.77D+00. The following ModRedundant input section has been read: B 11 14 F B 12 17 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 estimate D2E/DX2 ! ! R2 R(1,6) 1.3995 estimate D2E/DX2 ! ! R3 R(1,7) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4055 estimate D2E/DX2 ! ! R5 R(2,8) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4085 estimate D2E/DX2 ! ! R7 R(3,17) 1.4836 estimate D2E/DX2 ! ! R8 R(4,5) 1.4009 estimate D2E/DX2 ! ! R9 R(4,14) 1.5023 estimate D2E/DX2 ! ! R10 R(5,6) 1.3961 estimate D2E/DX2 ! ! R11 R(5,9) 1.0895 estimate D2E/DX2 ! ! R12 R(6,10) 1.0884 estimate D2E/DX2 ! ! R13 R(11,12) 1.6793 estimate D2E/DX2 ! ! R14 R(11,14) 1.9967 Frozen ! ! R15 R(12,13) 1.465 estimate D2E/DX2 ! ! R16 R(12,17) 2.3989 Frozen ! ! R17 R(14,15) 1.1088 estimate D2E/DX2 ! ! R18 R(14,16) 1.1071 estimate D2E/DX2 ! ! R19 R(17,18) 1.1129 estimate D2E/DX2 ! ! R20 R(17,19) 1.1058 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.2154 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.8769 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.9076 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2974 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.743 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.9578 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3061 estimate D2E/DX2 ! ! A8 A(2,3,17) 120.1243 estimate D2E/DX2 ! ! A9 A(4,3,17) 120.5459 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0395 estimate D2E/DX2 ! ! A11 A(3,4,14) 119.2087 estimate D2E/DX2 ! ! A12 A(5,4,14) 120.7139 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.2314 estimate D2E/DX2 ! ! A14 A(4,5,9) 119.9384 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.8301 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9004 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.0506 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.0481 estimate D2E/DX2 ! ! A19 A(12,11,14) 138.3628 estimate D2E/DX2 ! ! A20 A(11,12,13) 109.5379 estimate D2E/DX2 ! ! A21 A(4,14,11) 109.357 estimate D2E/DX2 ! ! A22 A(4,14,15) 113.318 estimate D2E/DX2 ! ! A23 A(4,14,16) 112.5719 estimate D2E/DX2 ! ! A24 A(11,14,15) 113.1621 estimate D2E/DX2 ! ! A25 A(11,14,16) 98.5642 estimate D2E/DX2 ! ! A26 A(15,14,16) 108.993 estimate D2E/DX2 ! ! A27 A(3,17,18) 109.9128 estimate D2E/DX2 ! ! A28 A(3,17,19) 112.3947 estimate D2E/DX2 ! ! A29 A(18,17,19) 104.7814 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.2563 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.7596 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.6587 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.1554 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.6114 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.7276 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.4736 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 0.1874 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.9661 estimate D2E/DX2 ! ! D10 D(1,2,3,17) 177.2728 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 179.5317 estimate D2E/DX2 ! ! D12 D(8,2,3,17) -2.2294 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.8171 estimate D2E/DX2 ! ! D14 D(2,3,4,14) -176.9592 estimate D2E/DX2 ! ! D15 D(17,3,4,5) -177.4143 estimate D2E/DX2 ! ! D16 D(17,3,4,14) 4.8095 estimate D2E/DX2 ! ! D17 D(2,3,17,18) -96.9574 estimate D2E/DX2 ! ! D18 D(2,3,17,19) 19.3226 estimate D2E/DX2 ! ! D19 D(4,3,17,18) 81.2595 estimate D2E/DX2 ! ! D20 D(4,3,17,19) -162.4605 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.0412 estimate D2E/DX2 ! ! D22 D(3,4,5,9) -179.833 estimate D2E/DX2 ! ! D23 D(14,4,5,6) 177.7835 estimate D2E/DX2 ! ! D24 D(14,4,5,9) -2.0907 estimate D2E/DX2 ! ! D25 D(3,4,14,11) 34.7127 estimate D2E/DX2 ! ! D26 D(3,4,14,15) 161.971 estimate D2E/DX2 ! ! D27 D(3,4,14,16) -73.767 estimate D2E/DX2 ! ! D28 D(5,4,14,11) -143.0482 estimate D2E/DX2 ! ! D29 D(5,4,14,15) -15.7898 estimate D2E/DX2 ! ! D30 D(5,4,14,16) 108.4721 estimate D2E/DX2 ! ! D31 D(4,5,6,1) -0.7588 estimate D2E/DX2 ! ! D32 D(4,5,6,10) 179.5802 estimate D2E/DX2 ! ! D33 D(9,5,6,1) 179.1155 estimate D2E/DX2 ! ! D34 D(9,5,6,10) -0.5455 estimate D2E/DX2 ! ! D35 D(14,11,12,13) 106.1364 estimate D2E/DX2 ! ! D36 D(12,11,14,4) -57.1153 estimate D2E/DX2 ! ! D37 D(12,11,14,15) 175.5384 estimate D2E/DX2 ! ! D38 D(12,11,14,16) 60.5519 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.215222 -0.842928 -0.046212 2 6 0 1.942254 -1.401716 -0.168041 3 6 0 0.822544 -0.577175 -0.372299 4 6 0 0.996415 0.819296 -0.432122 5 6 0 2.277188 1.372566 -0.305825 6 6 0 3.385659 0.544176 -0.121250 7 1 0 4.078976 -1.488786 0.106390 8 1 0 1.819046 -2.481653 -0.112428 9 1 0 2.409449 2.453130 -0.349619 10 1 0 4.380265 0.976828 -0.030312 11 8 0 -1.745415 0.898566 0.409423 12 16 0 -2.608995 -0.541535 0.431661 13 8 0 -2.244356 -1.313121 1.622366 14 6 0 -0.209598 1.702471 -0.581485 15 1 0 -0.017025 2.758748 -0.304855 16 1 0 -0.636663 1.669481 -1.602375 17 6 0 -0.520405 -1.178598 -0.561666 18 1 0 -0.753022 -1.252335 -1.647509 19 1 0 -0.572171 -2.219079 -0.190751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395541 0.000000 3 C 2.429376 1.405468 0.000000 4 C 2.799111 2.428424 1.408524 0.000000 5 C 2.419860 2.797822 2.433495 1.400870 0.000000 6 C 1.399549 2.423242 2.808917 2.425040 1.396068 7 H 1.089262 2.156032 3.415337 3.888370 3.406420 8 H 2.153860 1.088364 2.165083 3.416898 3.886168 9 H 3.406659 3.887297 3.420750 2.161686 1.089509 10 H 2.160808 3.408862 3.897340 3.411262 2.157649 11 O 5.277150 4.384479 3.063219 2.869165 4.113099 12 S 5.851555 4.670484 3.524639 3.949299 5.299288 13 O 5.728195 4.554240 3.731780 4.389842 5.601356 14 C 4.300577 3.799655 2.511148 1.502257 2.523674 15 H 4.846276 4.600756 3.440611 2.191970 2.680469 16 H 4.854983 4.259152 2.947853 2.181571 3.203081 17 C 3.785931 2.503879 1.483604 2.511793 3.794788 18 H 4.298689 3.078255 2.136448 2.971422 4.227575 19 H 4.032249 2.644037 2.161952 3.427892 4.586066 6 7 8 9 10 6 C 0.000000 7 H 2.159964 0.000000 8 H 3.407344 2.478094 0.000000 9 H 2.156211 4.305109 4.975632 0.000000 10 H 1.088439 2.487713 4.304379 2.483051 0.000000 11 O 5.170601 6.301968 4.939999 4.500634 6.141941 12 S 6.117218 6.762547 4.864939 5.896032 7.167189 13 O 6.179548 6.504888 4.570143 6.303274 7.201445 14 C 3.805172 5.389727 4.673575 2.734348 4.679444 15 H 4.064025 5.915056 5.556077 2.446054 4.752554 16 H 4.431604 5.927207 5.048006 3.385602 5.302897 17 C 4.291766 4.657985 2.715290 4.671023 5.380034 18 H 4.762940 5.145899 3.237782 5.041449 5.825387 19 H 4.827507 4.717498 2.406865 5.544802 5.896286 11 12 13 14 15 11 O 0.000000 12 S 1.679333 0.000000 13 O 2.571329 1.464952 0.000000 14 C 1.996721 3.437897 4.253351 0.000000 15 H 2.637764 4.260591 5.025465 1.108751 0.000000 16 H 2.423009 3.593882 4.677558 1.107109 1.803888 17 C 2.599668 2.398907 2.785695 2.897853 3.977692 18 H 3.137226 2.876251 3.594420 3.187883 4.293390 19 H 3.384733 2.711125 2.627614 3.957611 5.009987 16 17 18 19 16 H 0.000000 17 C 3.034493 0.000000 18 H 2.924480 1.112925 0.000000 19 H 4.137359 1.105829 1.757682 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 -2.973321 -1.182526 -0.209079 2 6 0 -1.678063 -1.512322 0.192264 3 6 0 -0.718716 -0.504381 0.389874 4 6 0 -1.072724 0.839208 0.158812 5 6 0 -2.374197 1.161688 -0.246910 6 6 0 -3.325299 0.155026 -0.423098 7 1 0 -3.712963 -1.968768 -0.354832 8 1 0 -1.413772 -2.554651 0.360301 9 1 0 -2.645483 2.201259 -0.427811 10 1 0 -4.337527 0.409578 -0.731798 11 8 0 1.738528 1.192285 -0.293198 12 16 0 2.766693 -0.082418 0.078509 13 8 0 2.701596 -1.089906 -0.983007 14 6 0 -0.027221 1.908151 0.303931 15 1 0 -0.301875 2.860923 -0.192174 16 1 0 0.227126 2.112988 1.361777 17 6 0 0.639241 -0.853666 0.874675 18 1 0 0.697729 -0.707188 1.976368 19 1 0 0.880487 -1.921549 0.718842 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1089145 0.5888726 0.4970066 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 330.8128764225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.102906184230 A.U. after 24 cycles NFock= 23 Conv=0.60D-08 -V/T= 1.0030 ********************************************************************** 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 -- -1.12482 -1.10103 -0.99692 -0.97671 -0.94656 Alpha occ. eigenvalues -- -0.88666 -0.83415 -0.77707 -0.75393 -0.71302 Alpha occ. eigenvalues -- -0.62451 -0.58776 -0.57237 -0.55556 -0.53718 Alpha occ. eigenvalues -- -0.52128 -0.51758 -0.51231 -0.48151 -0.47933 Alpha occ. eigenvalues -- -0.46458 -0.44879 -0.43864 -0.41999 -0.38933 Alpha occ. eigenvalues -- -0.36719 -0.36193 -0.34709 -0.29432 Alpha virt. eigenvalues -- -0.05243 -0.02162 0.01056 0.02375 0.04140 Alpha virt. eigenvalues -- 0.06121 0.09544 0.12570 0.15034 0.16893 Alpha virt. eigenvalues -- 0.17095 0.17548 0.18085 0.18391 0.18625 Alpha virt. eigenvalues -- 0.18916 0.19636 0.20478 0.21007 0.21144 Alpha virt. eigenvalues -- 0.21842 0.21943 0.22338 0.22402 0.22744 Alpha virt. eigenvalues -- 0.23158 0.25388 0.26020 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.052761 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.267167 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.757802 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.216257 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.074422 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.220805 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859209 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.835522 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862256 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846213 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.750926 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.813838 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.619952 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.798163 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.872606 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.873567 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.575468 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855245 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.847821 Mulliken charges: 1 1 C -0.052761 2 C -0.267167 3 C 0.242198 4 C -0.216257 5 C -0.074422 6 C -0.220805 7 H 0.140791 8 H 0.164478 9 H 0.137744 10 H 0.153787 11 O -0.750926 12 S 1.186162 13 O -0.619952 14 C 0.201837 15 H 0.127394 16 H 0.126433 17 C -0.575468 18 H 0.144755 19 H 0.152179 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.088030 2 C -0.102689 3 C 0.242198 4 C -0.216257 5 C 0.063322 6 C -0.067019 11 O -0.750926 12 S 1.186162 13 O -0.619952 14 C 0.455663 17 C -0.278534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1065 Y= 2.1410 Z= 4.3650 Tot= 4.9862 N-N= 3.308128764225D+02 E-N=-5.915874673672D+02 KE=-3.376825395042D+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 -0.006988112 -0.007838772 -0.000441276 2 6 0.012339011 -0.002096764 0.003668749 3 6 -0.043587333 -0.002346246 0.002356329 4 6 -0.040987043 0.014720696 0.004506983 5 6 0.009799889 0.001926466 0.005712052 6 6 -0.003080665 0.010280906 -0.002139054 7 1 0.000250916 -0.000130051 -0.000001014 8 1 -0.000612749 -0.000035720 0.000598441 9 1 0.000496346 -0.000102561 0.000220622 10 1 -0.000426938 -0.000095069 -0.000266929 11 8 -0.005438022 0.012340039 -0.022026361 12 16 0.135323522 0.035125121 -0.007855249 13 8 -0.021104542 0.003871105 -0.009295734 14 6 0.012436039 -0.036475966 -0.007391126 15 1 -0.018952763 -0.013624435 0.016611348 16 1 -0.012712578 -0.008584807 0.016093859 17 6 -0.008416018 -0.027766331 -0.018652639 18 1 -0.006174015 0.010213469 0.015092219 19 1 -0.002164944 0.010618919 0.003208780 ------------------------------------------------------------------- Cartesian Forces: Max 0.135323522 RMS 0.022836663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085532822 RMS 0.020308073 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00278 0.00983 0.01152 0.01535 0.01570 Eigenvalues --- 0.01796 0.02071 0.02087 0.02104 0.02117 Eigenvalues --- 0.02118 0.02129 0.02330 0.05512 0.05970 Eigenvalues --- 0.07939 0.11503 0.13877 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21999 Eigenvalues --- 0.22471 0.23376 0.24483 0.24989 0.24990 Eigenvalues --- 0.25000 0.31968 0.32292 0.32733 0.32908 Eigenvalues --- 0.33046 0.34048 0.34869 0.34898 0.34994 Eigenvalues --- 0.35002 0.38476 0.41120 0.41525 0.44723 Eigenvalues --- 0.45314 0.45848 0.46194 0.895611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.99748498D-02 EMin= 2.77892593D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.738 Iteration 1 RMS(Cart)= 0.15595090 RMS(Int)= 0.01497070 Iteration 2 RMS(Cart)= 0.02252316 RMS(Int)= 0.00220700 Iteration 3 RMS(Cart)= 0.00041448 RMS(Int)= 0.00219624 Iteration 4 RMS(Cart)= 0.00000312 RMS(Int)= 0.00219624 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00219624 Iteration 1 RMS(Cart)= 0.00069431 RMS(Int)= 0.00008719 Iteration 2 RMS(Cart)= 0.00002997 RMS(Int)= 0.00008896 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00008912 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63719 -0.00634 0.00000 -0.00830 -0.00780 2.62939 R2 2.64476 0.00380 0.00000 0.00464 0.00525 2.65002 R3 2.05841 0.00028 0.00000 0.00045 0.00045 2.05886 R4 2.65595 0.00970 0.00000 0.01350 0.01340 2.66935 R5 2.05671 0.00014 0.00000 0.00022 0.00022 2.05693 R6 2.66173 0.02941 0.00000 0.03994 0.03850 2.70023 R7 2.80361 -0.01322 0.00000 -0.01930 -0.01817 2.78544 R8 2.64726 0.00826 0.00000 0.01098 0.01050 2.65776 R9 2.83885 -0.03431 0.00000 -0.06392 -0.06628 2.77258 R10 2.63819 -0.00841 0.00000 -0.01143 -0.01130 2.62689 R11 2.05887 -0.00005 0.00000 -0.00008 -0.00008 2.05879 R12 2.05685 -0.00045 0.00000 -0.00074 -0.00074 2.05611 R13 3.17348 -0.08118 0.00000 -0.12449 -0.12447 3.04901 R14 3.77326 -0.08553 0.00000 0.00000 0.00000 3.77326 R15 2.76836 -0.01485 0.00000 -0.01101 -0.01101 2.75735 R16 4.53328 -0.04979 0.00000 0.00000 0.00000 4.53328 R17 2.09524 -0.01213 0.00000 -0.02095 -0.02095 2.07429 R18 2.09213 -0.00968 0.00000 -0.01666 -0.01666 2.07548 R19 2.10312 -0.01411 0.00000 -0.02463 -0.02463 2.07849 R20 2.08971 -0.00881 0.00000 -0.01512 -0.01512 2.07460 A1 2.09815 0.00292 0.00000 0.00389 0.00413 2.10229 A2 2.09225 -0.00142 0.00000 -0.00182 -0.00198 2.09027 A3 2.09278 -0.00151 0.00000 -0.00209 -0.00224 2.09055 A4 2.09958 0.00665 0.00000 0.01392 0.01341 2.11300 A5 2.08991 -0.00283 0.00000 -0.00558 -0.00535 2.08456 A6 2.09366 -0.00384 0.00000 -0.00845 -0.00826 2.08540 A7 2.08228 -0.01190 0.00000 -0.02327 -0.02358 2.05870 A8 2.09657 -0.02607 0.00000 -0.05209 -0.04971 2.04685 A9 2.10392 0.03775 0.00000 0.07408 0.07110 2.17502 A10 2.09509 -0.00264 0.00000 0.00033 0.00197 2.09706 A11 2.08058 0.02736 0.00000 0.04413 0.03744 2.11802 A12 2.10685 -0.02460 0.00000 -0.04380 -0.03893 2.06793 A13 2.09843 0.00418 0.00000 0.00676 0.00549 2.10392 A14 2.09332 -0.00155 0.00000 -0.00184 -0.00123 2.09209 A15 2.09143 -0.00264 0.00000 -0.00494 -0.00433 2.08710 A16 2.09266 0.00074 0.00000 -0.00188 -0.00202 2.09064 A17 2.09528 -0.00026 0.00000 0.00126 0.00132 2.09660 A18 2.09524 -0.00049 0.00000 0.00061 0.00068 2.09592 A19 2.41489 -0.06186 0.00000 -0.14666 -0.15651 2.25838 A20 1.91180 0.03635 0.00000 0.07668 0.07668 1.98848 A21 1.90864 -0.00087 0.00000 -0.03143 -0.04069 1.86795 A22 1.97777 0.02177 0.00000 0.07238 0.07172 2.04949 A23 1.96475 0.00117 0.00000 0.01799 0.01675 1.98150 A24 1.97505 -0.03447 0.00000 -0.11457 -0.10814 1.86691 A25 1.72027 0.00413 0.00000 0.01293 0.01432 1.73459 A26 1.90229 0.00488 0.00000 0.03201 0.02829 1.93058 A27 1.91834 0.01197 0.00000 0.04211 0.04127 1.95961 A28 1.96166 0.00354 0.00000 0.01778 0.01696 1.97862 A29 1.82878 0.00445 0.00000 0.02840 0.02693 1.85571 D1 0.00447 -0.00133 0.00000 -0.00807 -0.00733 -0.00286 D2 3.13740 -0.00382 0.00000 -0.02275 -0.02160 3.11580 D3 -3.13564 0.00091 0.00000 0.00504 0.00515 -3.13049 D4 -0.00271 -0.00158 0.00000 -0.00963 -0.00911 -0.01183 D5 0.01067 0.00204 0.00000 0.01168 0.01146 0.02213 D6 -3.13684 0.00168 0.00000 0.00951 0.00909 -3.12775 D7 -3.13241 -0.00019 0.00000 -0.00144 -0.00102 -3.13343 D8 0.00327 -0.00055 0.00000 -0.00360 -0.00340 -0.00013 D9 -0.01686 -0.00209 0.00000 -0.01168 -0.01185 -0.02871 D10 3.09399 -0.00949 0.00000 -0.05780 -0.05508 3.03891 D11 3.13342 0.00040 0.00000 0.00302 0.00241 3.13583 D12 -0.03891 -0.00700 0.00000 -0.04311 -0.04083 -0.07974 D13 0.01426 0.00499 0.00000 0.02820 0.02746 0.04172 D14 -3.08852 0.00216 0.00000 0.00996 0.00905 -3.07948 D15 -3.09646 0.01358 0.00000 0.07681 0.07649 -3.01997 D16 0.08394 0.01075 0.00000 0.05857 0.05808 0.14202 D17 -1.69223 -0.00611 0.00000 -0.03004 -0.03069 -1.72292 D18 0.33724 0.00921 0.00000 0.04289 0.04336 0.38060 D19 1.41824 -0.01451 0.00000 -0.07851 -0.07898 1.33927 D20 -2.83547 0.00081 0.00000 -0.00558 -0.00493 -2.84040 D21 0.00072 -0.00452 0.00000 -0.02518 -0.02432 -0.02360 D22 -3.13868 -0.00264 0.00000 -0.01424 -0.01378 3.13073 D23 3.10291 -0.00047 0.00000 -0.00467 -0.00473 3.09818 D24 -0.03649 0.00141 0.00000 0.00628 0.00581 -0.03068 D25 0.60585 0.02876 0.00000 0.15154 0.14833 0.75418 D26 2.82693 -0.00116 0.00000 0.02905 0.02482 2.85175 D27 -1.28748 0.02371 0.00000 0.14437 0.14582 -1.14166 D28 -2.49666 0.02540 0.00000 0.13215 0.12932 -2.36734 D29 -0.27558 -0.00452 0.00000 0.00966 0.00581 -0.26977 D30 1.89320 0.02035 0.00000 0.12498 0.12681 2.02000 D31 -0.01324 0.00094 0.00000 0.00506 0.00453 -0.00871 D32 3.13427 0.00130 0.00000 0.00722 0.00690 3.14117 D33 3.12616 -0.00093 0.00000 -0.00586 -0.00598 3.12018 D34 -0.00952 -0.00057 0.00000 -0.00370 -0.00360 -0.01312 D35 1.85243 0.03237 0.00000 0.20656 0.20656 2.05899 D36 -0.99685 0.01886 0.00000 0.13324 0.13673 -0.86012 D37 3.06372 0.01706 0.00000 0.15022 0.14869 -3.07077 D38 1.05683 0.02183 0.00000 0.14836 0.14748 1.20431 Item Value Threshold Converged? Maximum Force 0.081277 0.000450 NO RMS Force 0.017516 0.000300 NO Maximum Displacement 0.622758 0.001800 NO RMS Displacement 0.157168 0.001200 NO Predicted change in Energy=-6.108867D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.153774 -0.844250 0.003546 2 6 0 1.899534 -1.413547 -0.193452 3 6 0 0.765791 -0.609794 -0.446289 4 6 0 0.939335 0.808477 -0.458108 5 6 0 2.217439 1.365376 -0.272778 6 6 0 3.318794 0.547354 -0.048725 7 1 0 4.015778 -1.484871 0.186760 8 1 0 1.794598 -2.496772 -0.173337 9 1 0 2.346066 2.447037 -0.292768 10 1 0 4.304261 0.986139 0.093298 11 8 0 -1.686871 1.016207 0.498438 12 16 0 -2.279446 -0.480981 0.601210 13 8 0 -2.141260 -1.082775 1.923253 14 6 0 -0.200045 1.715540 -0.636100 15 1 0 -0.055731 2.768497 -0.361651 16 1 0 -0.674779 1.634793 -1.623196 17 6 0 -0.493562 -1.302114 -0.773968 18 1 0 -0.682801 -1.333007 -1.857016 19 1 0 -0.521513 -2.342972 -0.426025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391412 0.000000 3 C 2.441266 1.412557 0.000000 4 C 2.801494 2.435039 1.428899 0.000000 5 C 2.415683 2.798173 2.457374 1.406425 0.000000 6 C 1.402328 2.424949 2.831055 2.428498 1.390088 7 H 1.089502 2.151311 3.424752 3.890990 3.401339 8 H 2.146970 1.088482 2.166479 3.425966 3.886499 9 H 3.401876 3.887591 3.444569 2.165896 1.089465 10 H 2.163792 3.409315 3.919046 3.414430 2.152361 11 O 5.209421 4.386880 3.090622 2.802694 3.995038 12 S 5.478051 4.354887 3.222936 3.625660 4.939116 13 O 5.637336 4.573605 3.780131 4.328716 5.460243 14 C 4.267291 3.794121 2.525084 1.467185 2.469584 15 H 4.846259 4.619615 3.477775 2.200259 2.672816 16 H 4.842495 4.238352 2.915223 2.155364 3.203301 17 C 3.757290 2.465020 1.473991 2.570517 3.836173 18 H 4.291839 3.072846 2.147466 3.028898 4.266436 19 H 3.992297 2.603725 2.159043 3.473721 4.612720 6 7 8 9 10 6 C 0.000000 7 H 2.161291 0.000000 8 H 3.406670 2.467236 0.000000 9 H 2.148151 4.298580 4.975905 0.000000 10 H 1.088048 2.489548 4.301182 2.473418 0.000000 11 O 5.057261 6.234801 4.991286 4.351765 6.004889 12 S 5.728889 6.388224 4.610984 5.546877 6.764289 13 O 6.029776 6.409852 4.678254 6.124248 7.012409 14 C 3.753917 5.356575 4.683623 2.671263 4.620911 15 H 4.052014 5.913466 5.584107 2.424192 4.732156 16 H 4.428330 5.916889 5.026903 3.399306 5.306405 17 C 4.298903 4.614168 2.650216 4.727702 5.385847 18 H 4.776865 5.126083 3.213508 5.090151 5.835490 19 H 4.821234 4.658203 2.334925 5.584349 5.885641 11 12 13 14 15 11 O 0.000000 12 S 1.613468 0.000000 13 O 2.577265 1.459127 0.000000 14 C 1.996721 3.267957 4.260184 0.000000 15 H 2.543795 4.053532 4.939890 1.097665 0.000000 16 H 2.430702 3.464020 4.702451 1.098294 1.805547 17 C 2.901313 2.398907 3.168283 3.035028 4.114800 18 H 3.474928 3.052556 4.059575 3.319236 4.410405 19 H 3.673796 2.759085 3.119421 4.076640 5.133051 16 17 18 19 16 H 0.000000 17 C 3.062589 0.000000 18 H 2.977008 1.099890 0.000000 19 H 4.156841 1.097830 1.758914 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 -2.866055 -1.143062 -0.337995 2 6 0 -1.626947 -1.503949 0.182004 3 6 0 -0.655416 -0.527499 0.495034 4 6 0 -0.970289 0.840430 0.227869 5 6 0 -2.233754 1.187754 -0.283067 6 6 0 -3.178144 0.205981 -0.559820 7 1 0 -3.603574 -1.913024 -0.562136 8 1 0 -1.411097 -2.554074 0.370256 9 1 0 -2.472493 2.233172 -0.475521 10 1 0 -4.153451 0.483116 -0.954561 11 8 0 1.760683 1.249395 -0.251329 12 16 0 2.510113 -0.153746 0.018537 13 8 0 2.704892 -0.961060 -1.181195 14 6 0 0.011483 1.907538 0.451554 15 1 0 -0.179835 2.878335 -0.023648 16 1 0 0.281537 2.040571 1.507785 17 6 0 0.574575 -0.988498 1.163804 18 1 0 0.542051 -0.830181 2.251755 19 1 0 0.777741 -2.056827 1.013382 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9219718 0.6309457 0.5375858 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 331.5927183526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\XylyleneSO2 Optimisation Freeze Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999763 -0.020752 0.003911 0.005267 Ang= -2.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.559593939214E-01 A.U. after 19 cycles NFock= 18 Conv=0.80D-08 -V/T= 1.0017 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 -0.006354033 -0.008422464 -0.000807095 2 6 0.012562660 0.000731814 0.005987674 3 6 -0.025963842 0.000387566 -0.010370168 4 6 -0.031984831 -0.002433572 0.002995225 5 6 0.010471386 -0.000924480 0.009329981 6 6 -0.002224050 0.009544823 -0.001500040 7 1 0.000647443 -0.000061851 0.000100769 8 1 -0.000644693 -0.000427284 0.000676401 9 1 -0.000076718 0.000399080 -0.000144131 10 1 0.000224597 -0.000377023 -0.000463732 11 8 0.021567537 -0.004083673 -0.034477959 12 16 0.071396561 0.025904306 -0.020345113 13 8 -0.000075643 0.001203046 -0.019246859 14 6 -0.005236867 -0.031173011 0.004798978 15 1 -0.011459607 -0.009014892 0.013043380 16 1 -0.014444758 -0.006390492 0.012449336 17 6 -0.002313307 0.006686382 0.023657736 18 1 -0.012961191 0.011504721 0.013973927 19 1 -0.003130642 0.006947004 0.000341691 ------------------------------------------------------------------- Cartesian Forces: Max 0.071396561 RMS 0.015458877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074981642 RMS 0.014337840 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.69D-02 DEPred=-6.11D-02 R= 7.69D-01 TightC=F SS= 1.41D+00 RLast= 5.44D-01 DXNew= 5.0454D-01 1.6318D+00 Trust test= 7.69D-01 RLast= 5.44D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00320 0.00962 0.01277 0.01543 0.01794 Eigenvalues --- 0.01905 0.02074 0.02089 0.02104 0.02117 Eigenvalues --- 0.02118 0.02129 0.03357 0.04921 0.06758 Eigenvalues --- 0.08696 0.11261 0.15107 0.15594 0.15996 Eigenvalues --- 0.15999 0.15999 0.16000 0.16014 0.19254 Eigenvalues --- 0.21999 0.22483 0.23941 0.24577 0.24995 Eigenvalues --- 0.27706 0.30634 0.32352 0.32663 0.32870 Eigenvalues --- 0.33033 0.34767 0.34872 0.34898 0.34996 Eigenvalues --- 0.35003 0.35610 0.41506 0.41813 0.45220 Eigenvalues --- 0.45762 0.46000 0.46573 0.893821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.26862694D-02 EMin= 3.19829714D-03 Quartic linear search produced a step of 0.45379. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.959 Iteration 1 RMS(Cart)= 0.14465535 RMS(Int)= 0.03027934 Iteration 2 RMS(Cart)= 0.06082811 RMS(Int)= 0.00680401 Iteration 3 RMS(Cart)= 0.00320869 RMS(Int)= 0.00653758 Iteration 4 RMS(Cart)= 0.00005785 RMS(Int)= 0.00653757 Iteration 5 RMS(Cart)= 0.00000143 RMS(Int)= 0.00653757 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.00653757 Iteration 1 RMS(Cart)= 0.00139476 RMS(Int)= 0.00018830 Iteration 2 RMS(Cart)= 0.00005899 RMS(Int)= 0.00019205 Iteration 3 RMS(Cart)= 0.00000248 RMS(Int)= 0.00019237 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00019239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62939 -0.00665 -0.00354 -0.02297 -0.02538 2.60401 R2 2.65002 0.00404 0.00238 0.01308 0.01706 2.66707 R3 2.05886 0.00057 0.00021 0.00212 0.00233 2.06119 R4 2.66935 0.00879 0.00608 0.03236 0.03805 2.70740 R5 2.05693 0.00050 0.00010 0.00176 0.00186 2.05879 R6 2.70023 -0.00211 0.01747 0.02260 0.03489 2.73511 R7 2.78544 -0.02481 -0.00824 -0.09438 -0.10146 2.68398 R8 2.65776 0.01000 0.00476 0.03374 0.03741 2.69517 R9 2.77258 -0.01520 -0.03008 -0.09063 -0.12672 2.64586 R10 2.62689 -0.00528 -0.00513 -0.02140 -0.02607 2.60081 R11 2.05879 0.00039 -0.00004 0.00121 0.00118 2.05997 R12 2.05611 -0.00001 -0.00034 -0.00050 -0.00084 2.05528 R13 3.04901 -0.05432 -0.05648 -0.24430 -0.29799 2.75102 R14 3.77326 -0.07498 0.00000 0.00000 0.00000 3.77326 R15 2.75735 -0.01794 -0.00500 -0.03353 -0.03853 2.71882 R16 4.53328 -0.05832 0.00000 0.00000 0.00000 4.53328 R17 2.07429 -0.00689 -0.00951 -0.03667 -0.04618 2.02811 R18 2.07548 -0.00448 -0.00756 -0.02566 -0.03322 2.04226 R19 2.07849 -0.01185 -0.01118 -0.05635 -0.06753 2.01096 R20 2.07460 -0.00640 -0.00686 -0.03120 -0.03805 2.03654 A1 2.10229 -0.00063 0.00188 -0.00284 -0.00060 2.10169 A2 2.09027 0.00066 -0.00090 0.00358 0.00248 2.09274 A3 2.09055 -0.00002 -0.00102 -0.00061 -0.00183 2.08872 A4 2.11300 0.00281 0.00609 0.02073 0.02513 2.13813 A5 2.08456 -0.00089 -0.00243 -0.00660 -0.00821 2.07635 A6 2.08540 -0.00189 -0.00375 -0.01383 -0.01677 2.06863 A7 2.05870 -0.00092 -0.01070 -0.01542 -0.02588 2.03282 A8 2.04685 -0.00182 -0.02256 -0.03968 -0.05506 1.99179 A9 2.17502 0.00288 0.03226 0.05804 0.08230 2.25732 A10 2.09706 -0.00423 0.00090 -0.01962 -0.01443 2.08263 A11 2.11802 0.01550 0.01699 0.09932 0.09957 2.21759 A12 2.06793 -0.01125 -0.01766 -0.07943 -0.08497 1.98296 A13 2.10392 0.00370 0.00249 0.02304 0.02242 2.12634 A14 2.09209 -0.00200 -0.00056 -0.01165 -0.01076 2.08134 A15 2.08710 -0.00169 -0.00196 -0.01111 -0.01162 2.07548 A16 2.09064 -0.00069 -0.00092 -0.00524 -0.00648 2.08416 A17 2.09660 -0.00004 0.00060 0.00044 0.00119 2.09779 A18 2.09592 0.00073 0.00031 0.00483 0.00530 2.10122 A19 2.25838 -0.03630 -0.07102 -0.22306 -0.31185 1.94653 A20 1.98848 0.01497 0.03480 0.10695 0.14175 2.13022 A21 1.86795 0.01002 -0.01846 0.03585 -0.00100 1.86695 A22 2.04949 0.00190 0.03255 0.04188 0.06422 2.11371 A23 1.98150 0.01092 0.00760 0.09538 0.09178 2.07328 A24 1.86691 -0.01723 -0.04907 -0.17733 -0.21189 1.65502 A25 1.73459 -0.01417 0.00650 -0.08654 -0.07529 1.65929 A26 1.93058 0.00380 0.01284 0.04463 0.03425 1.96483 A27 1.95961 0.01686 0.01873 0.13879 0.14296 2.10257 A28 1.97862 0.00522 0.00770 0.05796 0.05067 2.02929 A29 1.85571 0.00177 0.01222 0.05807 0.05085 1.90656 D1 -0.00286 0.00052 -0.00333 0.00980 0.00701 0.00415 D2 3.11580 0.00138 -0.00980 0.02508 0.01611 3.13191 D3 -3.13049 -0.00003 0.00234 -0.00077 0.00153 -3.12896 D4 -0.01183 0.00083 -0.00414 0.01452 0.01063 -0.00119 D5 0.02213 -0.00031 0.00520 -0.00590 -0.00101 0.02113 D6 -3.12775 -0.00004 0.00412 -0.00177 0.00174 -3.12601 D7 -3.13343 0.00025 -0.00046 0.00470 0.00449 -3.12893 D8 -0.00013 0.00052 -0.00154 0.00883 0.00724 0.00711 D9 -0.02871 0.00019 -0.00538 0.00360 -0.00139 -0.03010 D10 3.03891 0.00236 -0.02500 0.04767 0.02390 3.06281 D11 3.13583 -0.00068 0.00109 -0.01178 -0.01056 3.12526 D12 -0.07974 0.00149 -0.01853 0.03228 0.01472 -0.06501 D13 0.04172 -0.00134 0.01246 -0.02157 -0.01020 0.03152 D14 -3.07948 -0.00221 0.00410 -0.03667 -0.03380 -3.11327 D15 -3.01997 -0.00345 0.03471 -0.06433 -0.03265 -3.05262 D16 0.14202 -0.00432 0.02636 -0.07943 -0.05625 0.08578 D17 -1.72292 -0.01696 -0.01393 -0.24485 -0.26507 -1.98799 D18 0.38060 0.00170 0.01968 -0.02323 0.00124 0.38185 D19 1.33927 -0.01483 -0.03584 -0.20137 -0.24201 1.09725 D20 -2.84040 0.00383 -0.00224 0.02024 0.02430 -2.81610 D21 -0.02360 0.00150 -0.01103 0.02515 0.01552 -0.00807 D22 3.13073 -0.00002 -0.00625 0.00060 -0.00450 3.12623 D23 3.09818 0.00266 -0.00215 0.04187 0.03813 3.13630 D24 -0.03068 0.00114 0.00264 0.01732 0.01811 -0.01257 D25 0.75418 0.00476 0.06731 0.05830 0.11905 0.87323 D26 2.85175 -0.00865 0.01126 -0.11751 -0.11679 2.73495 D27 -1.14166 0.01082 0.06617 0.09609 0.16746 -0.97420 D28 -2.36734 0.00383 0.05868 0.04281 0.09593 -2.27141 D29 -0.26977 -0.00958 0.00264 -0.13300 -0.13991 -0.40968 D30 2.02000 0.00989 0.05754 0.08060 0.14435 2.16435 D31 -0.00871 -0.00071 0.00206 -0.01150 -0.01019 -0.01890 D32 3.14117 -0.00097 0.00313 -0.01560 -0.01292 3.12824 D33 3.12018 0.00080 -0.00271 0.01298 0.00977 3.12995 D34 -0.01312 0.00054 -0.00164 0.00887 0.00704 -0.00609 D35 2.05899 -0.01141 0.09374 -0.27410 -0.18036 1.87863 D36 -0.86012 -0.00595 0.06205 -0.17712 -0.10576 -0.96588 D37 -3.07077 -0.00386 0.06747 -0.14164 -0.06977 -3.14055 D38 1.20431 0.00345 0.06692 -0.09702 -0.03775 1.16655 Item Value Threshold Converged? Maximum Force 0.054319 0.000450 NO RMS Force 0.010210 0.000300 NO Maximum Displacement 1.046264 0.001800 NO RMS Displacement 0.195952 0.001200 NO Predicted change in Energy=-5.332635D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.123208 -0.844398 0.007330 2 6 0 1.891158 -1.432398 -0.180135 3 6 0 0.704993 -0.670195 -0.434444 4 6 0 0.853754 0.769434 -0.448213 5 6 0 2.146161 1.340031 -0.252742 6 6 0 3.259789 0.559494 -0.041158 7 1 0 4.001038 -1.466475 0.186605 8 1 0 1.814396 -2.518648 -0.146885 9 1 0 2.259214 2.423952 -0.277744 10 1 0 4.236392 1.019021 0.092886 11 8 0 -1.641703 1.254521 0.608408 12 16 0 -2.091125 -0.116797 0.416585 13 8 0 -1.802477 -1.155270 1.369594 14 6 0 -0.155747 1.720195 -0.641382 15 1 0 -0.046852 2.725442 -0.281601 16 1 0 -0.760887 1.662591 -1.534933 17 6 0 -0.445940 -1.458905 -0.700047 18 1 0 -0.903513 -1.439411 -1.660607 19 1 0 -0.422498 -2.473844 -0.338424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377982 0.000000 3 C 2.464402 1.432694 0.000000 4 C 2.821771 2.448700 1.447360 0.000000 5 C 2.407071 2.785078 2.480119 1.426221 0.000000 6 C 1.411353 2.420764 2.862480 2.449239 1.376290 7 H 1.090735 2.141787 3.447270 3.912502 3.392649 8 H 2.130701 1.089467 2.174912 3.438766 3.874362 9 H 3.392619 3.875103 3.466108 2.177569 1.090088 10 H 2.172287 3.403545 3.949976 3.434723 2.142795 11 O 5.241291 4.508041 3.209214 2.753010 3.885461 12 S 5.280736 4.236208 2.974690 3.194620 4.530446 13 O 5.120037 4.015146 3.126861 3.750263 4.944719 14 C 4.213017 3.787005 2.549051 1.400126 2.365237 15 H 4.782941 4.588443 3.481233 2.159819 2.594129 16 H 4.873374 4.295088 2.966778 2.141438 3.193586 17 C 3.690098 2.394376 1.420301 2.591934 3.840979 18 H 4.398925 3.162599 2.163899 3.071950 4.359804 19 H 3.917483 2.542178 2.129227 3.487079 4.599021 6 7 8 9 10 6 C 0.000000 7 H 2.169303 0.000000 8 H 3.402249 2.449426 0.000000 9 H 2.129161 4.287772 4.964301 0.000000 10 H 1.087606 2.498373 4.294027 2.453656 0.000000 11 O 4.992958 6.278715 5.172223 4.167732 5.905356 12 S 5.412872 6.244115 4.619468 5.085563 6.436796 13 O 5.527854 5.931028 4.152141 5.658788 6.544117 14 C 3.656964 5.302762 4.700402 2.541563 4.507957 15 H 3.960180 5.846092 5.566226 2.325694 4.625829 16 H 4.428773 5.952367 5.103090 3.358751 5.294977 17 C 4.270890 4.534514 2.556983 4.751082 5.356594 18 H 4.894009 5.240948 3.292892 5.180803 5.961313 19 H 4.780036 4.567069 2.245526 5.584234 5.838784 11 12 13 14 15 11 O 0.000000 12 S 1.455778 0.000000 13 O 2.532260 1.438739 0.000000 14 C 1.996721 2.870457 3.876086 0.000000 15 H 2.345053 3.569992 4.568215 1.073230 0.000000 16 H 2.352928 2.957056 4.178699 1.080716 1.791742 17 C 3.241077 2.398907 2.493151 3.192856 4.224113 18 H 3.598697 2.733945 3.173482 3.403099 4.470070 19 H 4.035301 2.984966 2.561309 4.213419 5.213148 16 17 18 19 16 H 0.000000 17 C 3.246531 0.000000 18 H 3.107821 1.064156 0.000000 19 H 4.319287 1.077693 1.746309 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 -2.873747 -0.935551 -0.335428 2 6 0 -1.669269 -1.458695 0.082170 3 6 0 -0.553689 -0.633508 0.438766 4 6 0 -0.738575 0.795506 0.302439 5 6 0 -2.001086 1.298367 -0.130345 6 6 0 -3.050889 0.461266 -0.432586 7 1 0 -3.699231 -1.603239 -0.585373 8 1 0 -1.561427 -2.540204 0.157310 9 1 0 -2.143511 2.375491 -0.218723 10 1 0 -4.007646 0.870640 -0.748679 11 8 0 1.873839 1.283702 -0.415908 12 16 0 2.323526 -0.048605 -0.039041 13 8 0 2.206314 -1.173882 -0.927850 14 6 0 0.206819 1.796618 0.556129 15 1 0 0.127913 2.763123 0.096276 16 1 0 0.672999 1.837447 1.530273 17 6 0 0.563929 -1.352981 0.939312 18 1 0 0.872319 -1.235308 1.950982 19 1 0 0.619979 -2.394951 0.669910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9436384 0.7246188 0.5834567 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 338.0729317479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\XylyleneSO2 Optimisation Freeze Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999012 -0.030591 -0.013536 0.029249 Ang= -5.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.457995372649E-01 A.U. after 19 cycles NFock= 18 Conv=0.88D-08 -V/T= 1.0013 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 -0.010988556 -0.019505944 -0.000669215 2 6 0.024070717 0.000305113 0.014792107 3 6 -0.015730854 -0.002394470 -0.015756257 4 6 -0.012764318 -0.008974047 -0.002988851 5 6 0.025083002 -0.003585434 0.014841228 6 6 -0.005666249 0.019805721 -0.001812819 7 1 0.000659647 0.000759296 -0.000717303 8 1 -0.001096631 -0.000813046 0.000135897 9 1 -0.001026512 0.000880127 -0.000073112 10 1 0.000704942 -0.001052089 -0.000663079 11 8 0.024624922 0.024433800 -0.027263785 12 16 0.017846015 -0.045039564 0.005497677 13 8 -0.018170926 0.001021847 0.014371447 14 6 -0.011451704 -0.011576969 -0.003811953 15 1 -0.000282834 0.005858226 0.005258003 16 1 -0.014631010 -0.004844145 0.006056907 17 6 0.017721731 0.037635094 -0.013799321 18 1 -0.011629689 0.008453422 -0.000864612 19 1 -0.007271693 -0.001366939 0.007467042 ------------------------------------------------------------------- Cartesian Forces: Max 0.045039564 RMS 0.013934428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094335018 RMS 0.018362288 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.02D-02 DEPred=-5.33D-02 R= 1.91D-01 Trust test= 1.91D-01 RLast= 8.14D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00424 0.00989 0.01213 0.01525 0.01824 Eigenvalues --- 0.02047 0.02072 0.02088 0.02104 0.02117 Eigenvalues --- 0.02120 0.02129 0.02583 0.04600 0.06619 Eigenvalues --- 0.08883 0.11764 0.14113 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16009 0.16967 0.21793 Eigenvalues --- 0.22004 0.22519 0.24137 0.24577 0.27349 Eigenvalues --- 0.28887 0.32237 0.32616 0.32863 0.33021 Eigenvalues --- 0.34314 0.34869 0.34894 0.34992 0.35001 Eigenvalues --- 0.35117 0.41155 0.41611 0.42342 0.45575 Eigenvalues --- 0.45742 0.46058 0.55363 0.891631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.57036518D-02 EMin= 4.24197651D-03 Quartic linear search produced a step of -0.40962. Iteration 1 RMS(Cart)= 0.17723551 RMS(Int)= 0.02247389 Iteration 2 RMS(Cart)= 0.03296057 RMS(Int)= 0.00250578 Iteration 3 RMS(Cart)= 0.00161620 RMS(Int)= 0.00238059 Iteration 4 RMS(Cart)= 0.00000920 RMS(Int)= 0.00238059 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00238059 Iteration 1 RMS(Cart)= 0.00081116 RMS(Int)= 0.00011564 Iteration 2 RMS(Cart)= 0.00004519 RMS(Int)= 0.00011864 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00011898 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00011900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60401 -0.00790 0.01040 -0.02537 -0.01447 2.58954 R2 2.66707 0.01934 -0.00699 0.03179 0.02551 2.69258 R3 2.06119 -0.00002 -0.00095 0.00209 0.00114 2.06233 R4 2.70740 0.01403 -0.01559 0.03847 0.02272 2.73012 R5 2.05879 0.00089 -0.00076 0.00292 0.00216 2.06095 R6 2.73511 -0.03428 -0.01429 -0.04895 -0.06543 2.66969 R7 2.68398 -0.02502 0.04156 -0.12267 -0.08034 2.60364 R8 2.69517 0.01637 -0.01532 0.04373 0.02791 2.72308 R9 2.64586 -0.00625 0.05191 -0.06794 -0.01849 2.62737 R10 2.60081 -0.00532 0.01068 -0.01891 -0.00800 2.59281 R11 2.05997 0.00077 -0.00048 0.00241 0.00192 2.06189 R12 2.05528 0.00011 0.00034 0.00019 0.00053 2.05580 R13 2.75102 0.03302 0.12206 -0.14016 -0.01730 2.73372 R14 3.77326 -0.00758 0.00000 0.00000 0.00000 3.77326 R15 2.71882 0.00514 0.01578 -0.02789 -0.01211 2.70672 R16 4.53328 -0.01574 0.00000 0.00000 0.00000 4.53328 R17 2.02811 0.00722 0.01891 -0.01610 0.00282 2.03093 R18 2.04226 0.00344 0.01361 -0.01150 0.00211 2.04437 R19 2.01096 0.00594 0.02766 -0.03761 -0.00995 2.00102 R20 2.03654 0.00363 0.01559 -0.01918 -0.00359 2.03295 A1 2.10169 0.00000 0.00024 -0.00300 -0.00244 2.09925 A2 2.09274 0.00098 -0.00101 0.00595 0.00478 2.09753 A3 2.08872 -0.00099 0.00075 -0.00293 -0.00233 2.08639 A4 2.13813 -0.00755 -0.01029 -0.00365 -0.01446 2.12366 A5 2.07635 0.00476 0.00336 0.00705 0.01070 2.08706 A6 2.06863 0.00276 0.00687 -0.00339 0.00373 2.07236 A7 2.03282 0.00894 0.01060 0.01304 0.02353 2.05635 A8 1.99179 0.04172 0.02255 0.07550 0.10089 2.09269 A9 2.25732 -0.05075 -0.03371 -0.08656 -0.12333 2.13399 A10 2.08263 0.00503 0.00591 -0.00903 -0.00161 2.08101 A11 2.21759 -0.04870 -0.04079 -0.02588 -0.07301 2.14459 A12 1.98296 0.04366 0.03480 0.03489 0.07462 2.05758 A13 2.12634 -0.00692 -0.00918 0.00377 -0.00666 2.11968 A14 2.08134 0.00231 0.00441 -0.00596 -0.00091 2.08043 A15 2.07548 0.00462 0.00476 0.00210 0.00749 2.08297 A16 2.08416 0.00036 0.00265 -0.00146 0.00119 2.08535 A17 2.09779 -0.00138 -0.00049 -0.00465 -0.00514 2.09265 A18 2.10122 0.00102 -0.00217 0.00611 0.00394 2.10516 A19 1.94653 0.09434 0.12774 -0.02463 0.09289 2.03943 A20 2.13022 0.00009 -0.05806 0.06031 0.00225 2.13247 A21 1.86695 0.00904 0.00041 0.02915 0.01963 1.88658 A22 2.11371 0.01052 -0.02631 0.02598 0.00547 2.11918 A23 2.07328 -0.00704 -0.03759 0.07074 0.03669 2.10997 A24 1.65502 -0.01982 0.08679 -0.15053 -0.05829 1.59673 A25 1.65929 0.00147 0.03084 -0.10773 -0.07651 1.58278 A26 1.96483 0.00098 -0.01403 0.02013 0.01008 1.97491 A27 2.10257 0.00482 -0.05856 0.13267 0.07125 2.17382 A28 2.02929 0.00872 -0.02076 0.06918 0.04552 2.07481 A29 1.90656 0.00057 -0.02083 0.03823 0.01414 1.92070 D1 0.00415 -0.00011 -0.00287 0.01290 0.01073 0.01488 D2 3.13191 -0.00297 -0.00660 0.01369 0.00864 3.14055 D3 -3.12896 0.00178 -0.00063 0.00967 0.00891 -3.12005 D4 -0.00119 -0.00107 -0.00436 0.01045 0.00682 0.00562 D5 0.02113 0.00180 0.00041 0.00184 0.00168 0.02280 D6 -3.12601 0.00127 -0.00071 0.00206 0.00085 -3.12516 D7 -3.12893 -0.00008 -0.00184 0.00511 0.00353 -3.12541 D8 0.00711 -0.00061 -0.00297 0.00533 0.00270 0.00981 D9 -0.03010 -0.00342 0.00057 -0.01476 -0.01434 -0.04444 D10 3.06281 -0.00678 -0.00979 0.02100 0.01542 3.07824 D11 3.12526 -0.00059 0.00433 -0.01562 -0.01233 3.11294 D12 -0.06501 -0.00395 -0.00603 0.02014 0.01744 -0.04757 D13 0.03152 0.00513 0.00418 0.00185 0.00514 0.03666 D14 -3.11327 0.00447 0.01384 -0.00568 0.00807 -3.10520 D15 -3.05262 0.00562 0.01337 -0.04639 -0.03292 -3.08554 D16 0.08578 0.00496 0.02304 -0.05392 -0.02999 0.05578 D17 -1.98799 -0.01041 0.10858 -0.28942 -0.18161 -2.16960 D18 0.38185 0.00869 -0.00051 0.04509 0.04511 0.42695 D19 1.09725 -0.01170 0.09913 -0.24365 -0.14505 0.95221 D20 -2.81610 0.00740 -0.00995 0.09086 0.08167 -2.73443 D21 -0.00807 -0.00340 -0.00636 0.01276 0.00760 -0.00047 D22 3.12623 -0.00174 0.00184 -0.00334 -0.00114 3.12509 D23 3.13630 -0.00268 -0.01562 0.01942 0.00507 3.14138 D24 -0.01257 -0.00101 -0.00742 0.00331 -0.00367 -0.01624 D25 0.87323 0.02236 -0.04877 0.14252 0.08871 0.96194 D26 2.73495 0.00895 0.04784 -0.01467 0.03145 2.76641 D27 -0.97420 0.01792 -0.06860 0.22295 0.15359 -0.82061 D28 -2.27141 0.02168 -0.03930 0.13529 0.09148 -2.17993 D29 -0.40968 0.00828 0.05731 -0.02190 0.03423 -0.37546 D30 2.16435 0.01725 -0.05913 0.21572 0.15636 2.32071 D31 -0.01890 -0.00010 0.00417 -0.01481 -0.01107 -0.02997 D32 3.12824 0.00043 0.00529 -0.01499 -0.01021 3.11804 D33 3.12995 -0.00175 -0.00400 0.00128 -0.00228 3.12767 D34 -0.00609 -0.00122 -0.00288 0.00110 -0.00142 -0.00751 D35 1.87863 0.05211 0.07388 0.14481 0.21869 2.09732 D36 -0.96588 0.02544 0.04332 0.13007 0.17282 -0.79306 D37 -3.14055 0.01963 0.02858 0.15715 0.18582 -2.95473 D38 1.16655 0.02108 0.01546 0.17076 0.18648 1.35303 Item Value Threshold Converged? Maximum Force 0.095108 0.000450 NO RMS Force 0.018479 0.000300 NO Maximum Displacement 1.029029 0.001800 NO RMS Displacement 0.196933 0.001200 NO Predicted change in Energy=-4.413714D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.150479 -0.860910 0.043666 2 6 0 1.942006 -1.448843 -0.224134 3 6 0 0.770540 -0.664918 -0.540900 4 6 0 0.891819 0.742343 -0.513795 5 6 0 2.173185 1.332738 -0.220562 6 6 0 3.276970 0.558278 0.033217 7 1 0 4.024504 -1.477447 0.260416 8 1 0 1.858309 -2.536189 -0.214030 9 1 0 2.269790 2.419544 -0.215077 10 1 0 4.242724 1.018127 0.231586 11 8 0 -1.652255 1.122406 0.499868 12 16 0 -1.955475 -0.284002 0.650827 13 8 0 -1.864059 -0.952789 1.914133 14 6 0 -0.177097 1.596836 -0.759386 15 1 0 -0.171705 2.614484 -0.413858 16 1 0 -0.831511 1.438584 -1.606179 17 6 0 -0.407428 -1.295368 -0.877389 18 1 0 -0.945489 -1.124324 -1.773205 19 1 0 -0.575945 -2.300211 -0.532105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370325 0.000000 3 C 2.458504 1.444719 0.000000 4 C 2.825372 2.447059 1.412737 0.000000 5 C 2.415990 2.791174 2.461841 1.440990 0.000000 6 C 1.424851 2.424230 2.847456 2.453986 1.372054 7 H 1.091338 2.138318 3.448274 3.916707 3.399392 8 H 2.131355 1.090609 2.189004 3.431142 3.881724 9 H 3.406455 3.882261 3.444970 2.191128 1.091105 10 H 2.181534 3.403957 3.935154 3.443867 2.141591 11 O 5.216121 4.478194 3.185539 2.764828 3.898365 12 S 5.174190 4.160862 2.999411 3.242964 4.518739 13 O 5.352820 4.393676 3.612640 4.045142 5.106848 14 C 4.214044 3.748767 2.461967 1.390343 2.425676 15 H 4.829555 4.584146 3.414446 2.155454 2.679318 16 H 4.885274 4.235526 2.850633 2.155903 3.310489 17 C 3.700783 2.443386 1.377788 2.443872 3.741380 18 H 4.488581 3.292805 2.162033 2.906245 4.263095 19 H 4.036005 2.675771 2.118321 3.378136 4.566519 6 7 8 9 10 6 C 0.000000 7 H 2.180505 0.000000 8 H 3.413129 2.457323 0.000000 9 H 2.130815 4.300193 4.972787 0.000000 10 H 1.087885 2.505263 4.303158 2.460884 0.000000 11 O 4.983298 6.248374 5.120452 4.192392 5.902002 12 S 5.335668 6.110392 4.512789 5.090366 6.347360 13 O 5.679026 6.138829 4.570804 5.744117 6.633874 14 C 3.692885 5.305154 4.639200 2.638253 4.566372 15 H 4.039953 5.899722 5.539884 2.457319 4.738369 16 H 4.510229 5.963916 4.997202 3.537727 5.413135 17 C 4.223741 4.579276 2.667066 4.626740 5.310932 18 H 4.891162 5.381556 3.505092 5.032374 5.960440 19 H 4.830683 4.740164 2.466261 5.520399 5.900353 11 12 13 14 15 11 O 0.000000 12 S 1.446623 0.000000 13 O 2.520207 1.432332 0.000000 14 C 1.996721 2.947690 4.061296 0.000000 15 H 2.291990 3.566036 4.583562 1.074722 0.000000 16 H 2.282329 3.053633 4.379203 1.081831 1.799920 17 C 3.048289 2.398907 3.167290 2.903759 3.944283 18 H 3.273252 2.757198 3.803900 3.003825 4.052807 19 H 3.733326 2.714320 3.075527 3.923992 4.932709 16 17 18 19 16 H 0.000000 17 C 2.861027 0.000000 18 H 2.570873 1.058893 0.000000 19 H 3.898403 1.075792 1.749173 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 -2.836249 -1.012677 -0.376386 2 6 0 -1.683932 -1.460954 0.214378 3 6 0 -0.630068 -0.553975 0.606772 4 6 0 -0.797212 0.817676 0.312721 5 6 0 -2.015923 1.259005 -0.316902 6 6 0 -3.016445 0.376459 -0.637217 7 1 0 -3.625229 -1.717324 -0.644716 8 1 0 -1.558392 -2.526564 0.409680 9 1 0 -2.150970 2.320617 -0.529626 10 1 0 -3.940062 0.727412 -1.092472 11 8 0 1.881530 1.208653 -0.249196 12 16 0 2.262316 -0.178158 -0.092757 13 8 0 2.450437 -1.048800 -1.214438 14 6 0 0.167743 1.775140 0.604573 15 1 0 0.192498 2.719787 0.092659 16 1 0 0.645603 1.804389 1.574703 17 6 0 0.480300 -1.035074 1.265502 18 1 0 0.821864 -0.682137 2.203598 19 1 0 0.752613 -2.068079 1.138715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8943638 0.6917031 0.5933814 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 336.7843647527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\XylyleneSO2 Optimisation Freeze Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999649 0.024521 0.008952 -0.004619 Ang= 3.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.152300681048E-01 A.U. after 18 cycles NFock= 17 Conv=0.66D-08 -V/T= 1.0004 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 -0.007754220 -0.011782989 -0.001357558 2 6 0.012146511 -0.002227604 0.012271781 3 6 0.006585289 -0.012179260 -0.008678341 4 6 0.003739853 0.022375939 -0.002932492 5 6 0.015076293 -0.002152440 0.012083312 6 6 -0.007042986 0.013575017 -0.001323128 7 1 0.000432427 0.001533560 -0.000563190 8 1 -0.001998669 0.000819286 -0.000737151 9 1 -0.002189974 -0.000338113 -0.000447165 10 1 0.000350635 -0.001411437 -0.000492822 11 8 0.022605733 0.023983907 -0.026265014 12 16 0.002469305 -0.024137867 0.003122880 13 8 0.002087588 -0.007057854 -0.004064498 14 6 -0.010509903 0.002483320 -0.000740538 15 1 0.001014105 0.006351303 0.002028640 16 1 -0.009435854 -0.005179193 0.005144876 17 6 -0.019723763 -0.007936466 0.017056609 18 1 -0.009541429 0.011433522 -0.001931833 19 1 0.001689060 -0.008152629 -0.002174367 ------------------------------------------------------------------- Cartesian Forces: Max 0.026265014 RMS 0.010014058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027122178 RMS 0.006953566 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.06D-02 DEPred=-4.41D-02 R= 6.93D-01 TightC=F SS= 1.41D+00 RLast= 5.98D-01 DXNew= 8.4853D-01 1.7953D+00 Trust test= 6.93D-01 RLast= 5.98D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00368 0.00972 0.01264 0.01547 0.01834 Eigenvalues --- 0.01853 0.02073 0.02088 0.02104 0.02117 Eigenvalues --- 0.02119 0.02129 0.02630 0.04332 0.07288 Eigenvalues --- 0.09512 0.11929 0.14171 0.15972 0.15998 Eigenvalues --- 0.15999 0.16000 0.16014 0.16901 0.21952 Eigenvalues --- 0.22014 0.22550 0.24063 0.24586 0.26156 Eigenvalues --- 0.27907 0.32297 0.32655 0.32866 0.33029 Eigenvalues --- 0.34381 0.34527 0.34870 0.34899 0.34995 Eigenvalues --- 0.35002 0.37225 0.41501 0.43514 0.44526 Eigenvalues --- 0.45763 0.46090 0.56869 0.891601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.16904937D-02 EMin= 3.68218229D-03 Quartic linear search produced a step of 0.00295. Iteration 1 RMS(Cart)= 0.12082752 RMS(Int)= 0.01420896 Iteration 2 RMS(Cart)= 0.01760767 RMS(Int)= 0.00121065 Iteration 3 RMS(Cart)= 0.00054472 RMS(Int)= 0.00107678 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00107678 Iteration 1 RMS(Cart)= 0.00034300 RMS(Int)= 0.00005038 Iteration 2 RMS(Cart)= 0.00002036 RMS(Int)= 0.00005176 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00005193 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00005194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58954 -0.00621 -0.00004 -0.01091 -0.01082 2.57872 R2 2.69258 0.00991 0.00008 0.02009 0.02034 2.71292 R3 2.06233 -0.00063 0.00000 -0.00198 -0.00198 2.06035 R4 2.73012 0.00609 0.00007 0.01108 0.01111 2.74123 R5 2.06095 -0.00067 0.00001 -0.00183 -0.00183 2.05913 R6 2.66969 0.02712 -0.00019 0.05038 0.04947 2.71916 R7 2.60364 0.01856 -0.00024 0.05903 0.05903 2.66267 R8 2.72308 0.00663 0.00008 0.01180 0.01174 2.73482 R9 2.62737 0.00774 -0.00005 0.02828 0.02739 2.65476 R10 2.59281 -0.00771 -0.00002 -0.01407 -0.01405 2.57876 R11 2.06189 -0.00053 0.00001 -0.00144 -0.00144 2.06045 R12 2.05580 -0.00038 0.00000 -0.00093 -0.00093 2.05488 R13 2.73372 0.02520 -0.00005 0.09840 0.09855 2.83227 R14 3.77326 -0.02027 0.00000 0.00000 0.00000 3.77326 R15 2.70672 -0.00016 -0.00004 0.00542 0.00539 2.71210 R16 4.53328 -0.01958 0.00000 0.00000 0.00000 4.53328 R17 2.03093 0.00667 0.00001 0.02450 0.02450 2.05543 R18 2.04437 0.00244 0.00001 0.01039 0.01040 2.05476 R19 2.00102 0.00833 -0.00003 0.03222 0.03219 2.03321 R20 2.03295 0.00665 -0.00001 0.02306 0.02305 2.05601 A1 2.09925 0.00345 -0.00001 0.00995 0.00996 2.10921 A2 2.09753 -0.00024 0.00001 0.00294 0.00294 2.10047 A3 2.08639 -0.00321 -0.00001 -0.01286 -0.01288 2.07351 A4 2.12366 -0.00044 -0.00004 -0.00737 -0.00759 2.11607 A5 2.08706 0.00247 0.00003 0.01550 0.01562 2.10268 A6 2.07236 -0.00203 0.00001 -0.00824 -0.00816 2.06420 A7 2.05635 -0.00321 0.00007 -0.00415 -0.00422 2.05213 A8 2.09269 0.00045 0.00030 0.01610 0.01698 2.10967 A9 2.13399 0.00279 -0.00036 -0.01116 -0.01295 2.12104 A10 2.08101 -0.00292 0.00000 0.00019 0.00057 2.08158 A11 2.14459 -0.00119 -0.00022 -0.03925 -0.04197 2.10262 A12 2.05758 0.00411 0.00022 0.03907 0.04070 2.09828 A13 2.11968 -0.00035 -0.00002 -0.00861 -0.00905 2.11063 A14 2.08043 -0.00210 0.00000 -0.00797 -0.00781 2.07262 A15 2.08297 0.00243 0.00002 0.01641 0.01661 2.09958 A16 2.08535 0.00345 0.00000 0.00956 0.00948 2.09483 A17 2.09265 -0.00313 -0.00002 -0.01227 -0.01225 2.08041 A18 2.10516 -0.00032 0.00001 0.00271 0.00277 2.10793 A19 2.03943 0.00719 0.00027 0.06541 0.06118 2.10061 A20 2.13247 0.01945 0.00001 0.05824 0.05825 2.19071 A21 1.88658 -0.00764 0.00006 -0.07275 -0.07614 1.81044 A22 2.11918 -0.00121 0.00002 0.01330 0.01144 2.13062 A23 2.10997 0.00451 0.00011 0.01441 0.01092 2.12089 A24 1.59673 0.00340 -0.00017 0.00631 0.00914 1.60587 A25 1.58278 -0.00366 -0.00023 -0.04694 -0.04733 1.53545 A26 1.97491 0.00020 0.00003 0.02223 0.02003 1.99493 A27 2.17382 -0.00136 0.00021 -0.00445 -0.00565 2.16818 A28 2.07481 0.00097 0.00013 0.02131 0.02003 2.09484 A29 1.92070 0.00212 0.00004 0.02768 0.02619 1.94690 D1 0.01488 0.00110 0.00003 0.02230 0.02266 0.03753 D2 3.14055 0.00096 0.00003 0.01429 0.01469 -3.12794 D3 -3.12005 0.00074 0.00003 0.01697 0.01702 -3.10303 D4 0.00562 0.00059 0.00002 0.00897 0.00906 0.01468 D5 0.02280 -0.00031 0.00000 -0.00542 -0.00553 0.01728 D6 -3.12516 -0.00019 0.00000 -0.00450 -0.00479 -3.12995 D7 -3.12541 0.00007 0.00001 -0.00007 0.00008 -3.12533 D8 0.00981 0.00019 0.00001 0.00085 0.00082 0.01063 D9 -0.04444 -0.00030 -0.00004 -0.01349 -0.01352 -0.05796 D10 3.07824 0.00205 0.00005 0.03245 0.03327 3.11150 D11 3.11294 -0.00019 -0.00004 -0.00575 -0.00594 3.10700 D12 -0.04757 0.00216 0.00005 0.04018 0.04085 -0.00673 D13 0.03666 -0.00087 0.00002 -0.01035 -0.01073 0.02593 D14 -3.10520 0.00065 0.00002 0.03059 0.02961 -3.07560 D15 -3.08554 -0.00325 -0.00010 -0.05776 -0.05818 3.13946 D16 0.05578 -0.00173 -0.00009 -0.01682 -0.01785 0.03793 D17 -2.16960 -0.01098 -0.00054 -0.30099 -0.30203 -2.47163 D18 0.42695 -0.00646 0.00013 -0.19356 -0.19344 0.23351 D19 0.95221 -0.00859 -0.00043 -0.25285 -0.25327 0.69894 D20 -2.73443 -0.00407 0.00024 -0.14542 -0.14468 -2.87910 D21 -0.00047 0.00143 0.00002 0.02682 0.02735 0.02687 D22 3.12509 0.00069 0.00000 0.01434 0.01483 3.13992 D23 3.14138 -0.00002 0.00001 -0.01208 -0.01287 3.12851 D24 -0.01624 -0.00076 -0.00001 -0.02456 -0.02539 -0.04163 D25 0.96194 -0.00010 0.00026 0.06620 0.06431 1.02625 D26 2.76641 -0.00177 0.00009 0.02925 0.02764 2.79405 D27 -0.82061 0.00762 0.00045 0.16802 0.16869 -0.65192 D28 -2.17993 0.00140 0.00027 0.10662 0.10503 -2.07490 D29 -0.37546 -0.00027 0.00010 0.06967 0.06836 -0.30710 D30 2.32071 0.00912 0.00046 0.20844 0.20940 2.53012 D31 -0.02997 -0.00081 -0.00003 -0.01882 -0.01929 -0.04926 D32 3.11804 -0.00092 -0.00003 -0.01969 -0.01998 3.09806 D33 3.12767 -0.00002 -0.00001 -0.00610 -0.00635 3.12132 D34 -0.00751 -0.00013 0.00000 -0.00697 -0.00705 -0.01455 D35 2.09732 -0.00999 0.00064 -0.12435 -0.12370 1.97362 D36 -0.79306 -0.00289 0.00051 -0.00226 -0.00297 -0.79604 D37 -2.95473 -0.00106 0.00055 -0.00102 -0.00114 -2.95587 D38 1.35303 -0.00122 0.00055 -0.02186 -0.01986 1.33318 Item Value Threshold Converged? Maximum Force 0.027200 0.000450 NO RMS Force 0.006335 0.000300 NO Maximum Displacement 0.623620 0.001800 NO RMS Displacement 0.128290 0.001200 NO Predicted change in Energy=-1.487394D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.104880 -0.869240 0.112416 2 6 0 1.912056 -1.453745 -0.200081 3 6 0 0.765799 -0.658520 -0.597501 4 6 0 0.909842 0.773060 -0.579924 5 6 0 2.182078 1.351551 -0.204203 6 6 0 3.250003 0.558980 0.101659 7 1 0 3.967112 -1.482905 0.374541 8 1 0 1.805238 -2.537907 -0.177656 9 1 0 2.282385 2.437236 -0.195255 10 1 0 4.215696 0.995903 0.344474 11 8 0 -1.548803 1.094473 0.489576 12 16 0 -1.825516 -0.348997 0.783088 13 8 0 -1.534053 -1.019489 2.018095 14 6 0 -0.184241 1.602841 -0.876596 15 1 0 -0.215504 2.647379 -0.574886 16 1 0 -0.908341 1.336519 -1.642785 17 6 0 -0.451647 -1.272199 -0.953269 18 1 0 -1.090420 -0.932759 -1.749745 19 1 0 -0.617203 -2.323843 -0.728856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364599 0.000000 3 C 2.453505 1.450597 0.000000 4 C 2.827487 2.471311 1.438916 0.000000 5 C 2.425639 2.818264 2.490164 1.447205 0.000000 6 C 1.435615 2.435614 2.853490 2.446782 1.364618 7 H 1.090292 2.134080 3.445705 3.917561 3.399328 8 H 2.134868 1.089642 2.188333 3.453413 3.907761 9 H 3.421103 3.908568 3.470669 2.191192 1.090346 10 H 2.183237 3.406476 3.940333 3.439890 2.136150 11 O 5.065095 4.352767 3.100339 2.700383 3.803537 12 S 5.002925 4.019519 2.952412 3.255610 4.464013 13 O 5.017359 4.121232 3.501565 3.991936 4.936605 14 C 4.231743 3.767606 2.468648 1.404837 2.472797 15 H 4.885074 4.635322 3.448541 2.186207 2.750451 16 H 4.904289 4.221565 2.806340 2.180126 3.408876 17 C 3.734561 2.487437 1.409023 2.485181 3.792317 18 H 4.590449 3.418735 2.201913 2.877386 4.279721 19 H 4.083811 2.726504 2.168697 3.456133 4.649705 6 7 8 9 10 6 C 0.000000 7 H 2.181286 0.000000 8 H 3.428713 2.468126 0.000000 9 H 2.133609 4.304704 4.998002 0.000000 10 H 1.087393 2.491423 4.309379 2.471121 0.000000 11 O 4.844148 6.089452 4.988885 4.117039 5.767168 12 S 5.200929 5.916688 4.347037 5.059160 6.204626 13 O 5.389943 5.760108 4.275253 5.604736 6.318420 14 C 3.720304 5.321739 4.646756 2.691595 4.606391 15 H 4.102300 5.954405 5.579282 2.535297 4.817482 16 H 4.575968 5.982374 4.951898 3.672554 5.506449 17 C 4.262430 4.618756 2.701319 4.670056 5.349067 18 H 4.948965 5.513064 3.665078 5.014889 6.021658 19 H 4.894457 4.789635 2.493565 5.600019 5.960677 11 12 13 14 15 11 O 0.000000 12 S 1.498774 0.000000 13 O 2.608720 1.435183 0.000000 14 C 1.996721 3.042697 4.132534 0.000000 15 H 2.307008 3.662581 4.680603 1.087689 0.000000 16 H 2.239585 3.093062 4.398219 1.087333 1.827234 17 C 2.981055 2.398907 3.172455 2.888467 3.944874 18 H 3.055215 2.701182 3.794858 2.830691 3.868224 19 H 3.746644 2.765142 3.176113 3.953243 4.989802 16 17 18 19 16 H 0.000000 17 C 2.736679 0.000000 18 H 2.279082 1.075929 0.000000 19 H 3.783950 1.087991 1.789208 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 -2.709593 -1.099132 -0.324895 2 6 0 -1.574442 -1.458616 0.341688 3 6 0 -0.584631 -0.471340 0.728718 4 6 0 -0.807067 0.890441 0.320608 5 6 0 -2.006341 1.220410 -0.419165 6 6 0 -2.938741 0.266025 -0.705458 7 1 0 -3.460832 -1.847967 -0.577134 8 1 0 -1.400815 -2.498662 0.616421 9 1 0 -2.167215 2.255179 -0.722854 10 1 0 -3.857682 0.524458 -1.226210 11 8 0 1.795915 1.215078 -0.320614 12 16 0 2.212934 -0.217641 -0.180131 13 8 0 2.223611 -1.190249 -1.235438 14 6 0 0.150558 1.881414 0.593547 15 1 0 0.181150 2.821244 0.046874 16 1 0 0.715190 1.885667 1.522775 17 6 0 0.567360 -0.846003 1.448365 18 1 0 1.006266 -0.259218 2.236190 19 1 0 0.838167 -1.896268 1.533998 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7595692 0.7261296 0.6244438 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 337.0862649261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\XylyleneSO2 Optimisation Freeze Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999180 0.039244 -0.009063 -0.004222 Ang= 4.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.279811766137E-02 A.U. after 18 cycles NFock= 17 Conv=0.26D-08 -V/T= 1.0001 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 -0.003916941 -0.004189609 -0.000594432 2 6 0.001580574 0.001315763 0.004520098 3 6 -0.018095883 -0.009561670 -0.012157113 4 6 -0.011406822 0.011895722 -0.006061458 5 6 0.001771680 -0.003481965 0.004625350 6 6 -0.002774069 0.004663757 -0.000484119 7 1 0.000750958 0.001046118 0.000110893 8 1 -0.001266149 0.000577951 -0.000537886 9 1 -0.001905888 -0.000340185 -0.000304802 10 1 0.000584703 -0.001247436 0.000211164 11 8 0.009305282 -0.015899054 -0.012894342 12 16 0.013073109 0.012812600 -0.008103553 13 8 0.001225584 0.000323882 -0.007785642 14 6 0.000354765 -0.008488696 0.011717230 15 1 0.002435380 -0.001490103 -0.001678866 16 1 -0.002360850 -0.001465744 0.005129461 17 6 0.007162597 0.006106549 0.023805381 18 1 -0.000167936 0.005197677 0.004248940 19 1 0.003649904 0.002224443 -0.003766304 ------------------------------------------------------------------- Cartesian Forces: Max 0.023805381 RMS 0.007212183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023982218 RMS 0.005337187 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.24D-02 DEPred=-1.49D-02 R= 8.36D-01 TightC=F SS= 1.41D+00 RLast= 6.13D-01 DXNew= 1.4270D+00 1.8389D+00 Trust test= 8.36D-01 RLast= 6.13D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00350 0.00959 0.01200 0.01550 0.01571 Eigenvalues --- 0.01864 0.02074 0.02092 0.02106 0.02118 Eigenvalues --- 0.02119 0.02130 0.02908 0.04139 0.07608 Eigenvalues --- 0.10357 0.12041 0.14423 0.15747 0.15995 Eigenvalues --- 0.15999 0.16000 0.16013 0.17639 0.21062 Eigenvalues --- 0.21991 0.22463 0.23292 0.24559 0.27630 Eigenvalues --- 0.31912 0.32514 0.32836 0.32945 0.33173 Eigenvalues --- 0.34107 0.34867 0.34897 0.34993 0.34997 Eigenvalues --- 0.36416 0.38767 0.41613 0.43751 0.45709 Eigenvalues --- 0.45811 0.47941 0.57368 0.892911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.36495307D-02 EMin= 3.49889549D-03 Quartic linear search produced a step of 0.19349. Iteration 1 RMS(Cart)= 0.13370551 RMS(Int)= 0.01750676 Iteration 2 RMS(Cart)= 0.02127308 RMS(Int)= 0.00140567 Iteration 3 RMS(Cart)= 0.00081329 RMS(Int)= 0.00112783 Iteration 4 RMS(Cart)= 0.00000077 RMS(Int)= 0.00112783 Iteration 1 RMS(Cart)= 0.00027823 RMS(Int)= 0.00004361 Iteration 2 RMS(Cart)= 0.00001819 RMS(Int)= 0.00004492 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00004510 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00004511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57872 -0.00378 -0.00209 -0.01671 -0.01876 2.55995 R2 2.71292 0.00127 0.00394 0.01361 0.01752 2.73044 R3 2.06035 0.00003 -0.00038 0.00038 -0.00001 2.06035 R4 2.74123 -0.00140 0.00215 0.01040 0.01262 2.75385 R5 2.05913 -0.00046 -0.00035 -0.00082 -0.00117 2.05795 R6 2.71916 0.00325 0.00957 0.01310 0.02219 2.74135 R7 2.66267 -0.02398 0.01142 -0.08742 -0.07594 2.58673 R8 2.73482 -0.00157 0.00227 0.01049 0.01271 2.74753 R9 2.65476 -0.01429 0.00530 -0.06857 -0.06385 2.59091 R10 2.57876 -0.00291 -0.00272 -0.01503 -0.01781 2.56094 R11 2.06045 -0.00052 -0.00028 -0.00109 -0.00137 2.05908 R12 2.05488 0.00007 -0.00018 -0.00010 -0.00028 2.05459 R13 2.83227 -0.02076 0.01907 -0.09851 -0.07924 2.75304 R14 3.77326 -0.02005 0.00000 0.00000 0.00000 3.77326 R15 2.71210 -0.00660 0.00104 -0.01583 -0.01479 2.69732 R16 4.53328 -0.01911 0.00000 0.00000 0.00000 4.53328 R17 2.05543 -0.00197 0.00474 -0.01066 -0.00592 2.04951 R18 2.05476 -0.00168 0.00201 -0.00976 -0.00775 2.04701 R19 2.03321 -0.00141 0.00623 -0.01373 -0.00750 2.02571 R20 2.05601 -0.00348 0.00446 -0.01432 -0.00986 2.04614 A1 2.10921 -0.00021 0.00193 0.00013 0.00196 2.11117 A2 2.10047 0.00144 0.00057 0.00955 0.01013 2.11059 A3 2.07351 -0.00122 -0.00249 -0.00967 -0.01216 2.06135 A4 2.11607 0.00042 -0.00147 0.00248 0.00106 2.11713 A5 2.10268 0.00126 0.00302 0.01027 0.01325 2.11593 A6 2.06420 -0.00167 -0.00158 -0.01254 -0.01417 2.05003 A7 2.05213 0.00049 -0.00082 -0.00048 -0.00165 2.05048 A8 2.10967 -0.00458 0.00329 -0.00824 -0.00549 2.10418 A9 2.12104 0.00406 -0.00251 0.00701 0.00247 2.12351 A10 2.08158 -0.00220 0.00011 -0.00928 -0.00896 2.07262 A11 2.10262 0.00524 -0.00812 0.01288 0.00258 2.10520 A12 2.09828 -0.00307 0.00787 -0.00522 0.00317 2.10145 A13 2.11063 0.00137 -0.00175 0.00595 0.00398 2.11461 A14 2.07262 -0.00261 -0.00151 -0.01628 -0.01770 2.05491 A15 2.09958 0.00125 0.00321 0.01020 0.01350 2.11309 A16 2.09483 0.00015 0.00183 0.00063 0.00228 2.09711 A17 2.08041 -0.00150 -0.00237 -0.01058 -0.01287 2.06754 A18 2.10793 0.00136 0.00054 0.00995 0.01057 2.11850 A19 2.10061 -0.00257 0.01184 -0.05285 -0.04456 2.05605 A20 2.19071 0.00591 0.01127 0.06022 0.07149 2.26221 A21 1.81044 -0.00331 -0.01473 -0.03322 -0.05011 1.76034 A22 2.13062 -0.00245 0.00221 -0.00397 -0.00520 2.12542 A23 2.12089 0.00272 0.00211 0.02885 0.02638 2.14727 A24 1.60587 0.00285 0.00177 -0.01733 -0.01343 1.59244 A25 1.53545 -0.00187 -0.00916 -0.05951 -0.06781 1.46764 A26 1.99493 0.00051 0.00387 0.00707 0.00732 2.00226 A27 2.16818 -0.00297 -0.00109 0.00678 0.00355 2.17173 A28 2.09484 -0.00044 0.00387 0.00545 0.00718 2.10202 A29 1.94690 0.00319 0.00507 0.02185 0.02469 1.97158 D1 0.03753 0.00014 0.00438 0.01580 0.02031 0.05784 D2 -3.12794 0.00052 0.00284 0.02607 0.02924 -3.09870 D3 -3.10303 -0.00013 0.00329 0.00282 0.00596 -3.09707 D4 0.01468 0.00025 0.00175 0.01309 0.01489 0.02957 D5 0.01728 -0.00027 -0.00107 -0.00893 -0.01013 0.00714 D6 -3.12995 -0.00024 -0.00093 -0.01099 -0.01207 3.14116 D7 -3.12533 -0.00001 0.00002 0.00386 0.00383 -3.12150 D8 0.01063 0.00003 0.00016 0.00180 0.00189 0.01252 D9 -0.05796 0.00028 -0.00262 -0.00066 -0.00314 -0.06110 D10 3.11150 0.00155 0.00644 0.06784 0.07470 -3.09698 D11 3.10700 -0.00013 -0.00115 -0.01100 -0.01210 3.09489 D12 -0.00673 0.00114 0.00790 0.05750 0.06574 0.05901 D13 0.02593 -0.00060 -0.00208 -0.02066 -0.02293 0.00300 D14 -3.07560 0.00035 0.00573 0.02613 0.03162 -3.04398 D15 3.13946 -0.00202 -0.01126 -0.08990 -0.10182 3.03764 D16 0.03793 -0.00107 -0.00345 -0.04310 -0.04727 -0.00934 D17 -2.47163 -0.00512 -0.05844 -0.28218 -0.34110 -2.81273 D18 0.23351 -0.00495 -0.03743 -0.18037 -0.21774 0.01577 D19 0.69894 -0.00374 -0.04901 -0.21082 -0.25988 0.43906 D20 -2.87910 -0.00356 -0.02799 -0.10900 -0.13652 -3.01562 D21 0.02687 0.00050 0.00529 0.02788 0.03342 0.06029 D22 3.13992 0.00053 0.00287 0.02272 0.02577 -3.11749 D23 3.12851 -0.00025 -0.00249 -0.01837 -0.02103 3.10748 D24 -0.04163 -0.00022 -0.00491 -0.02353 -0.02867 -0.07030 D25 1.02625 -0.00012 0.01244 0.07047 0.08037 1.10662 D26 2.79405 0.00022 0.00535 0.02468 0.02864 2.82269 D27 -0.65192 0.00343 0.03264 0.15507 0.18808 -0.46384 D28 -2.07490 0.00082 0.02032 0.11780 0.13610 -1.93880 D29 -0.30710 0.00115 0.01323 0.07201 0.08438 -0.22272 D30 2.53012 0.00437 0.04052 0.20240 0.24382 2.77393 D31 -0.04926 -0.00008 -0.00373 -0.01321 -0.01721 -0.06647 D32 3.09806 -0.00010 -0.00387 -0.01105 -0.01514 3.08292 D33 3.12132 -0.00005 -0.00123 -0.00753 -0.00880 3.11251 D34 -0.01455 -0.00007 -0.00136 -0.00537 -0.00673 -0.02128 D35 1.97362 -0.00823 -0.02394 -0.11110 -0.13503 1.83859 D36 -0.79604 -0.00283 -0.00057 0.08023 0.07811 -0.71792 D37 -2.95587 -0.00048 -0.00022 0.09672 0.09612 -2.85975 D38 1.33318 -0.00088 -0.00384 0.09059 0.08789 1.42107 Item Value Threshold Converged? Maximum Force 0.024001 0.000450 NO RMS Force 0.004486 0.000300 NO Maximum Displacement 0.841959 0.001800 NO RMS Displacement 0.143969 0.001200 NO Predicted change in Energy=-9.386430D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.027272 -0.885127 0.165423 2 6 0 1.864879 -1.468234 -0.213993 3 6 0 0.737515 -0.673701 -0.684540 4 6 0 0.878509 0.769849 -0.658198 5 6 0 2.123901 1.342181 -0.173065 6 6 0 3.166109 0.552954 0.183963 7 1 0 3.880762 -1.487626 0.477320 8 1 0 1.742285 -2.550108 -0.191910 9 1 0 2.203456 2.428352 -0.138806 10 1 0 4.117113 0.977718 0.495838 11 8 0 -1.464468 1.113045 0.477987 12 16 0 -1.583523 -0.289266 0.854481 13 8 0 -1.088508 -0.966799 2.009149 14 6 0 -0.179919 1.580804 -0.977358 15 1 0 -0.203363 2.627393 -0.693875 16 1 0 -0.984120 1.271125 -1.633672 17 6 0 -0.447455 -1.274110 -1.014794 18 1 0 -1.205591 -0.824206 -1.624639 19 1 0 -0.565492 -2.345906 -0.916218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354669 0.000000 3 C 2.451555 1.457274 0.000000 4 C 2.834516 2.485812 1.450658 0.000000 5 C 2.427252 2.822623 2.499490 1.453932 0.000000 6 C 1.444886 2.436548 2.856054 2.447323 1.355191 7 H 1.090289 2.131215 3.448535 3.924172 3.393725 8 H 2.133316 1.089021 2.184754 3.462029 3.910996 9 H 3.427882 3.911991 3.474124 2.185380 1.089620 10 H 2.183373 3.399868 3.942354 3.444353 2.133813 11 O 4.926065 4.269237 3.064744 2.626450 3.654144 12 S 4.699924 3.797773 2.811333 3.077584 4.178811 13 O 4.510615 3.730455 3.267450 3.741637 4.518077 14 C 4.203908 3.749742 2.451575 1.371051 2.451819 15 H 4.849040 4.613250 3.432573 2.149928 2.709091 16 H 4.896676 4.199568 2.765362 2.161530 3.434853 17 C 3.690251 2.454762 1.368837 2.462338 3.763689 18 H 4.596212 3.439837 2.163816 2.796157 4.229163 19 H 4.026385 2.677710 2.132551 3.443783 4.624619 6 7 8 9 10 6 C 0.000000 7 H 2.181915 0.000000 8 H 3.434755 2.479883 0.000000 9 H 2.132604 4.304399 5.000056 0.000000 10 H 1.087245 2.476717 4.307941 2.483787 0.000000 11 O 4.673585 5.944323 4.914337 3.945140 5.583250 12 S 4.870105 5.606847 4.155399 4.765844 5.850737 13 O 4.872650 5.226032 3.919811 5.194015 5.759318 14 C 3.687959 5.293438 4.623444 2.664954 4.582413 15 H 4.053053 5.914825 5.553740 2.478002 4.775286 16 H 4.587370 5.977799 4.910579 3.706000 5.535655 17 C 4.222916 4.583172 2.664633 4.637123 5.309239 18 H 4.927409 5.543406 3.704244 4.940489 6.006208 19 H 4.851662 4.737908 2.427376 5.573597 5.913304 11 12 13 14 15 11 O 0.000000 12 S 1.456844 0.000000 13 O 2.609896 1.427358 0.000000 14 C 1.996721 2.970336 4.029274 0.000000 15 H 2.292792 3.578987 4.583453 1.084555 0.000000 16 H 2.171365 2.997500 4.276605 1.083231 1.825449 17 C 2.993529 2.398907 3.106384 2.867667 3.922282 18 H 2.870713 2.564182 3.638469 2.693520 3.712724 19 H 3.836183 2.898539 3.276165 3.946069 4.991421 16 17 18 19 16 H 0.000000 17 C 2.673806 0.000000 18 H 2.107022 1.071958 0.000000 19 H 3.711186 1.082773 1.796429 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 -2.594666 -1.048835 -0.289312 2 6 0 -1.512538 -1.400880 0.445666 3 6 0 -0.521827 -0.413805 0.855329 4 6 0 -0.696077 0.946146 0.381431 5 6 0 -1.838631 1.251009 -0.464470 6 6 0 -2.768167 0.308278 -0.753892 7 1 0 -3.353327 -1.784515 -0.557527 8 1 0 -1.357189 -2.430506 0.764574 9 1 0 -1.940912 2.272426 -0.829871 10 1 0 -3.651727 0.545917 -1.341218 11 8 0 1.812843 1.149743 -0.368309 12 16 0 2.043036 -0.286598 -0.288737 13 8 0 1.802443 -1.302209 -1.262390 14 6 0 0.256132 1.900290 0.631804 15 1 0 0.304600 2.822053 0.062362 16 1 0 0.925262 1.857693 1.482592 17 6 0 0.592523 -0.794388 1.553250 18 1 0 1.203900 -0.128249 2.129073 19 1 0 0.758047 -1.836407 1.796551 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6778651 0.8065227 0.6948559 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 341.5027798035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\XylyleneSO2 Optimisation Freeze Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999603 0.015299 -0.013723 0.019280 Ang= 3.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.344505665714E-02 A.U. after 17 cycles NFock= 16 Conv=0.68D-08 -V/T= 0.9999 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 0.000960607 -0.001611740 0.001114535 2 6 0.001666068 -0.001079618 -0.000022393 3 6 0.003855894 0.000212360 -0.000943473 4 6 0.004775857 0.002045237 -0.001146674 5 6 0.001497729 -0.000697824 0.000208084 6 6 0.001015474 0.001225346 0.000282672 7 1 0.000453457 0.000680285 0.000459265 8 1 -0.000131778 -0.000137223 -0.000590834 9 1 -0.000798942 0.000255930 -0.000059484 10 1 0.000394452 -0.000724030 0.000689726 11 8 0.002940034 -0.002522793 -0.004255505 12 16 -0.001600797 -0.005199972 0.004111432 13 8 -0.000323333 0.000458169 -0.002923415 14 6 -0.006637050 0.005373634 0.004233475 15 1 0.001680879 0.001985074 -0.004289076 16 1 -0.001281534 0.000884725 -0.000875886 17 6 -0.004956579 -0.002697259 0.008223267 18 1 -0.002279926 0.001680884 -0.003359459 19 1 -0.001230512 -0.000131185 -0.000856259 ------------------------------------------------------------------- Cartesian Forces: Max 0.008223267 RMS 0.002615924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009139903 RMS 0.002143100 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.24D-03 DEPred=-9.39D-03 R= 6.65D-01 TightC=F SS= 1.41D+00 RLast= 6.96D-01 DXNew= 2.4000D+00 2.0880D+00 Trust test= 6.65D-01 RLast= 6.96D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.01153 0.01288 0.01535 0.01708 Eigenvalues --- 0.01892 0.02077 0.02099 0.02116 0.02118 Eigenvalues --- 0.02120 0.02165 0.03013 0.04408 0.07608 Eigenvalues --- 0.10827 0.12053 0.14252 0.15580 0.15992 Eigenvalues --- 0.15999 0.16000 0.16048 0.17818 0.20318 Eigenvalues --- 0.21981 0.22424 0.23180 0.24451 0.27333 Eigenvalues --- 0.31952 0.32660 0.32865 0.33014 0.33105 Eigenvalues --- 0.34084 0.34869 0.34899 0.34993 0.35000 Eigenvalues --- 0.36316 0.37480 0.41617 0.43673 0.45696 Eigenvalues --- 0.45797 0.48446 0.57805 0.888941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.10387430D-03 EMin= 3.77025144D-03 Quartic linear search produced a step of -0.10267. Iteration 1 RMS(Cart)= 0.03989711 RMS(Int)= 0.00100645 Iteration 2 RMS(Cart)= 0.00114056 RMS(Int)= 0.00028204 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00028204 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028204 Iteration 1 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55995 0.00168 0.00193 0.00059 0.00247 2.56242 R2 2.73044 0.00127 -0.00180 0.00449 0.00267 2.73311 R3 2.06035 0.00011 0.00000 0.00006 0.00006 2.06040 R4 2.75385 0.00293 -0.00130 0.00414 0.00281 2.75666 R5 2.05795 0.00014 0.00012 -0.00032 -0.00019 2.05776 R6 2.74135 0.00312 -0.00228 0.01023 0.00799 2.74934 R7 2.58673 0.00673 0.00780 -0.00143 0.00636 2.59309 R8 2.74753 0.00183 -0.00131 0.00145 0.00020 2.74773 R9 2.59091 0.00694 0.00656 0.00548 0.01205 2.60296 R10 2.56094 0.00192 0.00183 0.00124 0.00309 2.56403 R11 2.05908 0.00019 0.00014 -0.00020 -0.00006 2.05902 R12 2.05459 0.00026 0.00003 0.00068 0.00071 2.05530 R13 2.75304 0.00452 0.00814 0.00984 0.01798 2.77101 R14 3.77326 0.00136 0.00000 0.00000 0.00000 3.77326 R15 2.69732 -0.00269 0.00152 -0.00269 -0.00117 2.69614 R16 4.53328 -0.00328 0.00000 0.00000 0.00000 4.53328 R17 2.04951 0.00076 0.00061 0.00312 0.00373 2.05324 R18 2.04701 0.00123 0.00080 0.00309 0.00389 2.05090 R19 2.02571 0.00423 0.00077 0.01513 0.01590 2.04161 R20 2.04614 0.00019 0.00101 -0.00053 0.00048 2.04663 A1 2.11117 -0.00026 -0.00020 -0.00061 -0.00086 2.11031 A2 2.11059 0.00103 -0.00104 0.00852 0.00750 2.11809 A3 2.06135 -0.00078 0.00125 -0.00797 -0.00669 2.05466 A4 2.11713 0.00021 -0.00011 0.00029 0.00008 2.11721 A5 2.11593 0.00023 -0.00136 0.00550 0.00413 2.12006 A6 2.05003 -0.00043 0.00145 -0.00556 -0.00412 2.04591 A7 2.05048 0.00012 0.00017 0.00209 0.00232 2.05279 A8 2.10418 0.00187 0.00056 0.00285 0.00345 2.10763 A9 2.12351 -0.00207 -0.00025 -0.00738 -0.00758 2.11593 A10 2.07262 -0.00110 0.00092 -0.00460 -0.00383 2.06879 A11 2.10520 -0.00170 -0.00026 -0.01351 -0.01400 2.09120 A12 2.10145 0.00273 -0.00033 0.01389 0.01318 2.11462 A13 2.11461 0.00086 -0.00041 0.00314 0.00273 2.11734 A14 2.05491 -0.00124 0.00182 -0.01042 -0.00879 2.04612 A15 2.11309 0.00039 -0.00139 0.00820 0.00662 2.11971 A16 2.09711 0.00021 -0.00023 0.00122 0.00101 2.09812 A17 2.06754 -0.00103 0.00132 -0.00922 -0.00794 2.05961 A18 2.11850 0.00083 -0.00109 0.00792 0.00680 2.12531 A19 2.05605 0.00914 0.00458 0.04672 0.05137 2.10742 A20 2.26221 0.00192 -0.00734 0.01463 0.00729 2.26950 A21 1.76034 -0.00325 0.00514 -0.02584 -0.02068 1.73966 A22 2.12542 -0.00041 0.00053 0.00204 0.00273 2.12814 A23 2.14727 0.00135 -0.00271 0.00302 0.00048 2.14775 A24 1.59244 0.00578 0.00138 0.06051 0.06186 1.65430 A25 1.46764 -0.00062 0.00696 -0.01032 -0.00345 1.46418 A26 2.00226 -0.00117 -0.00075 -0.00821 -0.00899 1.99327 A27 2.17173 -0.00161 -0.00036 -0.02802 -0.02972 2.14200 A28 2.10202 0.00216 -0.00074 0.00620 0.00412 2.10614 A29 1.97158 -0.00080 -0.00253 -0.00138 -0.00535 1.96623 D1 0.05784 -0.00034 -0.00208 -0.01669 -0.01870 0.03914 D2 -3.09870 0.00023 -0.00300 0.00181 -0.00116 -3.09986 D3 -3.09707 -0.00058 -0.00061 -0.02202 -0.02259 -3.11966 D4 0.02957 -0.00001 -0.00153 -0.00352 -0.00505 0.02453 D5 0.00714 -0.00014 0.00104 -0.00224 -0.00116 0.00598 D6 3.14116 -0.00035 0.00124 -0.01325 -0.01202 3.12914 D7 -3.12150 0.00008 -0.00039 0.00283 0.00249 -3.11901 D8 0.01252 -0.00013 -0.00019 -0.00818 -0.00837 0.00415 D9 -0.06110 0.00064 0.00032 0.02451 0.02475 -0.03635 D10 -3.09698 0.00164 -0.00767 0.05058 0.04284 -3.05414 D11 3.09489 0.00009 0.00124 0.00660 0.00785 3.10275 D12 0.05901 0.00108 -0.00675 0.03266 0.02595 0.08496 D13 0.00300 -0.00050 0.00235 -0.01425 -0.01186 -0.00886 D14 -3.04398 0.00023 -0.00325 0.03579 0.03215 -3.01182 D15 3.03764 -0.00125 0.01045 -0.03995 -0.02933 3.00831 D16 -0.00934 -0.00052 0.00485 0.01009 0.01469 0.00535 D17 -2.81273 0.00039 0.03502 0.00455 0.03940 -2.77334 D18 0.01577 -0.00072 0.02236 -0.08898 -0.06634 -0.05057 D19 0.43906 0.00128 0.02668 0.03111 0.05751 0.49657 D20 -3.01562 0.00017 0.01402 -0.06242 -0.04823 -3.06385 D21 0.06029 0.00007 -0.00343 -0.00357 -0.00697 0.05332 D22 -3.11749 0.00055 -0.00265 0.02534 0.02265 -3.09484 D23 3.10748 -0.00090 0.00216 -0.05503 -0.05313 3.05435 D24 -0.07030 -0.00042 0.00294 -0.02612 -0.02351 -0.09381 D25 1.10662 -0.00358 -0.00825 -0.00715 -0.01532 1.09130 D26 2.82269 0.00118 -0.00294 0.04976 0.04685 2.86954 D27 -0.46384 -0.00097 -0.01931 0.02153 0.00218 -0.46166 D28 -1.93880 -0.00262 -0.01397 0.04474 0.03085 -1.90795 D29 -0.22272 0.00213 -0.00866 0.10165 0.09302 -0.12971 D30 2.77393 -0.00002 -0.02503 0.07343 0.04835 2.82228 D31 -0.06647 0.00022 0.00177 0.01213 0.01385 -0.05263 D32 3.08292 0.00045 0.00155 0.02354 0.02519 3.10811 D33 3.11251 -0.00025 0.00090 -0.01736 -0.01670 3.09581 D34 -0.02128 -0.00002 0.00069 -0.00594 -0.00536 -0.02664 D35 1.83859 -0.00217 0.01386 -0.05896 -0.04510 1.79349 D36 -0.71792 -0.00132 -0.00802 -0.01545 -0.02344 -0.74136 D37 -2.85975 -0.00181 -0.00987 -0.02834 -0.03802 -2.89778 D38 1.42107 -0.00005 -0.00902 -0.01404 -0.02327 1.39781 Item Value Threshold Converged? Maximum Force 0.009640 0.000450 NO RMS Force 0.002131 0.000300 NO Maximum Displacement 0.147181 0.001800 NO RMS Displacement 0.040124 0.001200 NO Predicted change in Energy=-1.181618D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.011776 -0.885867 0.186457 2 6 0 1.854123 -1.465441 -0.216778 3 6 0 0.734465 -0.665536 -0.701030 4 6 0 0.886031 0.781411 -0.692946 5 6 0 2.130255 1.346662 -0.196331 6 6 0 3.158702 0.552924 0.195153 7 1 0 3.856357 -1.484049 0.529470 8 1 0 1.720027 -2.545756 -0.190705 9 1 0 2.204048 2.433066 -0.157841 10 1 0 4.103550 0.967747 0.538807 11 8 0 -1.413837 1.079901 0.502948 12 16 0 -1.561405 -0.321008 0.910230 13 8 0 -1.010623 -1.014378 2.028916 14 6 0 -0.191867 1.584655 -0.993349 15 1 0 -0.199492 2.646323 -0.762376 16 1 0 -1.015345 1.259944 -1.621279 17 6 0 -0.466369 -1.253460 -1.009713 18 1 0 -1.192150 -0.791304 -1.663059 19 1 0 -0.588886 -2.327496 -0.943482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355974 0.000000 3 C 2.454043 1.458761 0.000000 4 C 2.841119 2.492445 1.454887 0.000000 5 C 2.430595 2.825702 2.500378 1.454038 0.000000 6 C 1.446300 2.438321 2.857396 2.450706 1.356829 7 H 1.090319 2.136860 3.454027 3.930578 3.393986 8 H 2.136843 1.088918 2.183344 3.466675 3.913980 9 H 3.433116 3.914624 3.472185 2.179787 1.089588 10 H 2.179909 3.398710 3.944052 3.450270 2.139603 11 O 4.852882 4.204324 3.018496 2.609340 3.622256 12 S 4.664429 3.774348 2.825929 3.126571 4.199280 13 O 4.426157 3.667884 3.258777 3.772359 4.515678 14 C 4.214113 3.753961 2.450898 1.377428 2.466602 15 H 4.867124 4.628349 3.441576 2.158952 2.727131 16 H 4.908168 4.199309 2.759740 2.169338 3.454387 17 C 3.696409 2.461374 1.372203 2.463743 3.763599 18 H 4.593762 3.438891 2.157119 2.780897 4.214328 19 H 4.039780 2.690638 2.138259 3.450139 4.631565 6 7 8 9 10 6 C 0.000000 7 H 2.178933 0.000000 8 H 3.438094 2.491943 0.000000 9 H 2.137967 4.306543 5.002402 0.000000 10 H 1.087619 2.464243 4.307908 2.498117 0.000000 11 O 4.613085 5.860844 4.842277 3.918774 5.518644 12 S 4.853297 5.554258 4.114530 4.785847 5.821560 13 O 4.816886 5.114335 3.837744 5.196238 5.683662 14 C 3.701799 5.303210 4.621674 2.675497 4.602031 15 H 4.071443 5.931167 5.564983 2.487558 4.798632 16 H 4.606731 5.990717 4.900219 3.725904 5.563671 17 C 4.225620 4.594367 2.668544 4.631122 5.311858 18 H 4.918314 5.547477 3.704956 4.918985 5.998909 19 H 4.861864 4.758274 2.438316 5.575004 5.922395 11 12 13 14 15 11 O 0.000000 12 S 1.466357 0.000000 13 O 2.622435 1.426738 0.000000 14 C 1.996721 3.021722 4.069328 0.000000 15 H 2.351458 3.668443 4.674396 1.086529 0.000000 16 H 2.168768 3.034161 4.300755 1.085288 1.823561 17 C 2.937757 2.398907 3.096230 2.851407 3.916721 18 H 2.870913 2.641845 3.703160 2.663505 3.689699 19 H 3.792501 2.899661 3.276780 3.932562 4.992324 16 17 18 19 16 H 0.000000 17 C 2.644350 0.000000 18 H 2.059278 1.080374 0.000000 19 H 3.675732 1.083028 1.800446 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 -2.545554 -1.102042 -0.261226 2 6 0 -1.469359 -1.392133 0.510989 3 6 0 -0.509562 -0.361615 0.891522 4 6 0 -0.721917 0.981690 0.374675 5 6 0 -1.863073 1.219068 -0.494601 6 6 0 -2.752875 0.233899 -0.775097 7 1 0 -3.274327 -1.867402 -0.529386 8 1 0 -1.283789 -2.402972 0.870865 9 1 0 -1.976779 2.221750 -0.905576 10 1 0 -3.625628 0.411223 -1.399415 11 8 0 1.757528 1.135720 -0.423624 12 16 0 2.048602 -0.296752 -0.307423 13 8 0 1.769683 -1.366053 -1.209853 14 6 0 0.234390 1.952293 0.576452 15 1 0 0.240690 2.879439 0.009968 16 1 0 0.926370 1.936857 1.412379 17 6 0 0.628526 -0.684881 1.586646 18 1 0 1.184009 0.037987 2.166395 19 1 0 0.810678 -1.703852 1.905189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6505356 0.8151462 0.7006931 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 341.5392963095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\XylyleneSO2 Optimisation Freeze Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999732 0.022258 -0.002531 -0.005774 Ang= 2.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.450124544329E-02 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9999 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 -0.000310197 -0.000333523 0.000199736 2 6 0.000817525 0.000723517 0.000312201 3 6 0.003934755 0.002349592 0.001044662 4 6 -0.000450363 -0.000196881 0.000155967 5 6 0.000469287 -0.001207751 0.000364084 6 6 -0.000651246 0.000780351 0.000038007 7 1 -0.000013657 0.000110027 -0.000049920 8 1 0.000307192 -0.000084514 -0.000555419 9 1 0.000353208 0.000156467 -0.000560357 10 1 -0.000101664 -0.000060670 0.000045529 11 8 0.001489793 -0.005927927 -0.001813586 12 16 0.002812804 0.001044859 -0.005524409 13 8 -0.000394365 0.000740395 -0.001738795 14 6 -0.001429504 0.002677317 0.004533563 15 1 0.000828833 -0.000559263 -0.001980051 16 1 -0.000315723 0.000671715 -0.000146170 17 6 -0.003792607 -0.002112499 0.002851022 18 1 -0.001919971 0.000404544 0.001851490 19 1 -0.001634098 0.000824243 0.000972448 ------------------------------------------------------------------- Cartesian Forces: Max 0.005927927 RMS 0.001803267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006965138 RMS 0.001562912 Search for a local minimum. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.06D-03 DEPred=-1.18D-03 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 2.28D-01 DXNew= 3.5116D+00 6.8307D-01 Trust test= 8.94D-01 RLast= 2.28D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00385 0.01157 0.01384 0.01599 0.01854 Eigenvalues --- 0.01961 0.02074 0.02094 0.02117 0.02119 Eigenvalues --- 0.02126 0.02689 0.03238 0.04296 0.07912 Eigenvalues --- 0.10017 0.11943 0.12214 0.15569 0.15933 Eigenvalues --- 0.15997 0.15999 0.16019 0.16865 0.20366 Eigenvalues --- 0.21989 0.22246 0.23186 0.24367 0.27455 Eigenvalues --- 0.32038 0.32228 0.32859 0.32929 0.33311 Eigenvalues --- 0.33508 0.34861 0.34896 0.34988 0.34998 Eigenvalues --- 0.36239 0.39578 0.41635 0.43711 0.45759 Eigenvalues --- 0.45845 0.50477 0.56412 0.885701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.69700853D-03 EMin= 3.84846336D-03 Quartic linear search produced a step of -0.06843. Iteration 1 RMS(Cart)= 0.05216139 RMS(Int)= 0.00160584 Iteration 2 RMS(Cart)= 0.00185213 RMS(Int)= 0.00056141 Iteration 3 RMS(Cart)= 0.00000297 RMS(Int)= 0.00056141 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056141 Iteration 1 RMS(Cart)= 0.00003615 RMS(Int)= 0.00000542 Iteration 2 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000558 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56242 -0.00069 -0.00017 0.00108 0.00092 2.56334 R2 2.73311 -0.00053 -0.00018 -0.00049 -0.00066 2.73245 R3 2.06040 -0.00009 0.00000 -0.00012 -0.00012 2.06029 R4 2.75666 0.00053 -0.00019 0.00377 0.00356 2.76022 R5 2.05776 0.00003 0.00001 0.00000 0.00001 2.05777 R6 2.74934 0.00129 -0.00055 0.01333 0.01271 2.76204 R7 2.59309 0.00516 -0.00044 0.02084 0.02043 2.61351 R8 2.74773 0.00021 -0.00001 0.00046 0.00044 2.74817 R9 2.60296 0.00118 -0.00082 0.01213 0.01123 2.61419 R10 2.56403 -0.00114 -0.00021 0.00017 -0.00003 2.56401 R11 2.05902 0.00016 0.00000 0.00043 0.00043 2.05945 R12 2.05530 -0.00010 -0.00005 0.00029 0.00024 2.05554 R13 2.77101 -0.00468 -0.00123 -0.00615 -0.00736 2.76365 R14 3.77326 -0.00271 0.00000 0.00000 0.00000 3.77326 R15 2.69614 -0.00188 0.00008 -0.00333 -0.00325 2.69289 R16 4.53328 -0.00697 0.00000 0.00000 0.00000 4.53328 R17 2.05324 -0.00097 -0.00026 -0.00180 -0.00205 2.05119 R18 2.05090 0.00012 -0.00027 0.00222 0.00196 2.05285 R19 2.04161 0.00034 -0.00109 0.01181 0.01072 2.05233 R20 2.04663 -0.00057 -0.00003 -0.00252 -0.00256 2.04407 A1 2.11031 -0.00021 0.00006 -0.00204 -0.00207 2.10824 A2 2.11809 0.00018 -0.00051 0.00670 0.00623 2.12432 A3 2.05466 0.00003 0.00046 -0.00461 -0.00411 2.05054 A4 2.11721 0.00061 -0.00001 0.00498 0.00484 2.12204 A5 2.12006 -0.00040 -0.00028 -0.00040 -0.00064 2.11942 A6 2.04591 -0.00021 0.00028 -0.00461 -0.00429 2.04162 A7 2.05279 -0.00043 -0.00016 -0.00201 -0.00229 2.05050 A8 2.10763 -0.00099 -0.00024 -0.00960 -0.00976 2.09787 A9 2.11593 0.00132 0.00052 0.00914 0.00951 2.12544 A10 2.06879 -0.00103 0.00026 -0.00648 -0.00623 2.06257 A11 2.09120 0.00316 0.00096 0.01278 0.01359 2.10479 A12 2.11462 -0.00211 -0.00090 -0.00648 -0.00716 2.10746 A13 2.11734 0.00104 -0.00019 0.00776 0.00747 2.12480 A14 2.04612 -0.00040 0.00060 -0.00846 -0.00781 2.03831 A15 2.11971 -0.00064 -0.00045 0.00077 0.00036 2.12006 A16 2.09812 0.00002 -0.00007 -0.00034 -0.00050 2.09762 A17 2.05961 -0.00003 0.00054 -0.00531 -0.00473 2.05488 A18 2.12531 0.00002 -0.00047 0.00572 0.00529 2.13060 A19 2.10742 0.00067 -0.00352 0.04272 0.03874 2.14616 A20 2.26950 0.00020 -0.00050 0.00908 0.00859 2.27808 A21 1.73966 0.00061 0.00141 0.00447 0.00543 1.74509 A22 2.12814 -0.00104 -0.00019 -0.00130 -0.00251 2.12563 A23 2.14775 0.00126 -0.00003 0.00445 0.00386 2.15161 A24 1.65430 0.00286 -0.00423 0.06796 0.06391 1.71821 A25 1.46418 -0.00223 0.00024 -0.00459 -0.00431 1.45987 A26 1.99327 -0.00044 0.00061 -0.01536 -0.01547 1.97780 A27 2.14200 0.00105 0.00203 0.00369 0.00294 2.14494 A28 2.10614 0.00159 -0.00028 0.03229 0.02922 2.13536 A29 1.96623 -0.00124 0.00037 0.01013 0.00761 1.97384 D1 0.03914 -0.00011 0.00128 -0.02478 -0.02352 0.01562 D2 -3.09986 0.00016 0.00008 -0.01029 -0.01022 -3.11007 D3 -3.11966 -0.00018 0.00155 -0.02149 -0.01995 -3.13961 D4 0.02453 0.00009 0.00035 -0.00700 -0.00665 0.01788 D5 0.00598 -0.00033 0.00008 -0.00581 -0.00573 0.00025 D6 3.12914 0.00002 0.00082 -0.00159 -0.00078 3.12836 D7 -3.11901 -0.00026 -0.00017 -0.00909 -0.00925 -3.12826 D8 0.00415 0.00009 0.00057 -0.00487 -0.00430 -0.00015 D9 -0.03635 0.00060 -0.00169 0.03392 0.03226 -0.00409 D10 -3.05414 0.00132 -0.00293 0.05553 0.05256 -3.00158 D11 3.10275 0.00035 -0.00054 0.02003 0.01953 3.12228 D12 0.08496 0.00107 -0.00178 0.04164 0.03983 0.12479 D13 -0.00886 -0.00065 0.00081 -0.01378 -0.01299 -0.02185 D14 -3.01182 -0.00069 -0.00220 -0.01181 -0.01397 -3.02579 D15 3.00831 -0.00155 0.00201 -0.03691 -0.03509 2.97322 D16 0.00535 -0.00159 -0.00101 -0.03494 -0.03607 -0.03072 D17 -2.77334 -0.00274 -0.00270 -0.09124 -0.09428 -2.86762 D18 -0.05057 0.00106 0.00454 0.04529 0.05008 -0.00049 D19 0.49657 -0.00186 -0.00394 -0.06798 -0.07218 0.42440 D20 -3.06385 0.00194 0.00330 0.06854 0.07219 -2.99166 D21 0.05332 0.00026 0.00048 -0.01550 -0.01498 0.03835 D22 -3.09484 -0.00025 -0.00155 -0.00358 -0.00509 -3.09993 D23 3.05435 0.00074 0.00364 -0.01591 -0.01228 3.04206 D24 -0.09381 0.00023 0.00161 -0.00398 -0.00240 -0.09621 D25 1.09130 -0.00312 0.00105 -0.02316 -0.02238 1.06892 D26 2.86954 0.00046 -0.00321 0.06218 0.05875 2.92829 D27 -0.46166 -0.00102 -0.00015 -0.02124 -0.02133 -0.48299 D28 -1.90795 -0.00326 -0.00211 -0.02119 -0.02352 -1.93146 D29 -0.12971 0.00032 -0.00637 0.06415 0.05762 -0.07209 D30 2.82228 -0.00117 -0.00331 -0.01927 -0.02247 2.79982 D31 -0.05263 0.00021 -0.00095 0.02578 0.02486 -0.02776 D32 3.10811 -0.00014 -0.00172 0.02153 0.01980 3.12791 D33 3.09581 0.00074 0.00114 0.01339 0.01455 3.11036 D34 -0.02664 0.00038 0.00037 0.00913 0.00949 -0.01715 D35 1.79349 -0.00093 0.00309 0.00544 0.00853 1.80202 D36 -0.74136 -0.00149 0.00160 -0.00865 -0.00659 -0.74795 D37 -2.89778 -0.00129 0.00260 -0.02593 -0.02373 -2.92150 D38 1.39781 -0.00052 0.00159 -0.00483 -0.00336 1.39444 Item Value Threshold Converged? Maximum Force 0.005152 0.000450 NO RMS Force 0.001353 0.000300 NO Maximum Displacement 0.235899 0.001800 NO RMS Displacement 0.052026 0.001200 NO Predicted change in Energy=-9.283199D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.039239 -0.881432 0.170487 2 6 0 1.890020 -1.464324 -0.253211 3 6 0 0.753600 -0.670045 -0.712730 4 6 0 0.896180 0.784491 -0.695363 5 6 0 2.142127 1.346454 -0.198657 6 6 0 3.172075 0.558107 0.199663 7 1 0 3.889422 -1.472262 0.512197 8 1 0 1.768167 -2.546407 -0.252131 9 1 0 2.208981 2.433464 -0.158180 10 1 0 4.110850 0.972661 0.560272 11 8 0 -1.427130 1.064523 0.480389 12 16 0 -1.629715 -0.326771 0.882941 13 8 0 -1.135455 -1.046112 2.009410 14 6 0 -0.182057 1.601168 -0.985455 15 1 0 -0.158929 2.668990 -0.792052 16 1 0 -1.002780 1.298476 -1.629576 17 6 0 -0.458346 -1.279931 -0.980962 18 1 0 -1.248076 -0.798007 -1.549800 19 1 0 -0.608809 -2.344703 -0.864150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356461 0.000000 3 C 2.459452 1.460647 0.000000 4 C 2.849157 2.498076 1.461610 0.000000 5 C 2.429929 2.822589 2.501709 1.454271 0.000000 6 C 1.445949 2.437003 2.861789 2.456016 1.356813 7 H 1.090256 2.140915 3.460835 3.938354 3.391683 8 H 2.136907 1.088923 2.182254 3.471555 3.911148 9 H 3.433058 3.911972 3.472381 2.175115 1.089816 10 H 2.176681 3.395988 3.948436 3.456317 2.142794 11 O 4.881724 4.235177 3.031145 2.618889 3.644199 12 S 4.755457 3.869549 2.888631 3.179009 4.265716 13 O 4.564738 3.801034 3.334667 3.846355 4.619793 14 C 4.228031 3.771860 2.471486 1.383369 2.466934 15 H 4.874450 4.644656 3.462392 2.161931 2.719574 16 H 4.932559 4.230335 2.792946 2.177839 3.455470 17 C 3.703747 2.465451 1.383012 2.485588 3.777878 18 H 4.620326 3.460169 2.173422 2.798606 4.232939 19 H 4.064467 2.718909 2.164155 3.476397 4.651363 6 7 8 9 10 6 C 0.000000 7 H 2.175928 0.000000 8 H 3.437016 2.497540 0.000000 9 H 2.138356 4.304415 5.000227 0.000000 10 H 1.087747 2.455400 4.304881 2.503443 0.000000 11 O 4.635509 5.890841 4.877020 3.937395 5.539318 12 S 4.930219 5.648936 4.214353 4.841325 5.894635 13 O 4.939992 5.260479 3.974478 5.290667 5.805098 14 C 3.707112 5.316566 4.641500 2.663487 4.605795 15 H 4.066315 5.936345 5.586196 2.462573 4.789294 16 H 4.617756 6.016462 4.935446 3.710608 5.572324 17 C 4.237006 4.601044 2.663178 4.645526 5.322324 18 H 4.943419 5.576767 3.720023 4.932571 6.025426 19 H 4.883962 4.784304 2.462776 5.591889 5.942143 11 12 13 14 15 11 O 0.000000 12 S 1.462459 0.000000 13 O 2.622548 1.425018 0.000000 14 C 1.996721 3.050175 4.109292 0.000000 15 H 2.408683 3.734086 4.754343 1.085442 0.000000 16 H 2.164892 3.057322 4.330925 1.086324 1.814343 17 C 2.927550 2.398907 3.074976 2.894320 3.964760 18 H 2.760931 2.507178 3.569624 2.685316 3.712208 19 H 3.755030 2.857731 3.197037 3.970734 5.034353 16 17 18 19 16 H 0.000000 17 C 2.713907 0.000000 18 H 2.112291 1.086048 0.000000 19 H 3.743507 1.081676 1.808604 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 -2.579547 -1.113370 -0.282402 2 6 0 -1.511422 -1.407180 0.500395 3 6 0 -0.538158 -0.386713 0.881042 4 6 0 -0.753179 0.970089 0.381882 5 6 0 -1.899748 1.211181 -0.479604 6 6 0 -2.781810 0.226826 -0.786122 7 1 0 -3.308277 -1.872979 -0.566312 8 1 0 -1.333169 -2.418906 0.861492 9 1 0 -2.016009 2.221537 -0.871219 10 1 0 -3.648017 0.404140 -1.419713 11 8 0 1.742870 1.153013 -0.389388 12 16 0 2.099068 -0.261988 -0.290995 13 8 0 1.885865 -1.336063 -1.202908 14 6 0 0.196693 1.954626 0.587160 15 1 0 0.155523 2.906298 0.066766 16 1 0 0.883385 1.954142 1.428917 17 6 0 0.624573 -0.745172 1.538527 18 1 0 1.253648 -0.028098 2.057728 19 1 0 0.853539 -1.771659 1.791354 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6650743 0.7925228 0.6798093 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3380487236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\XylyleneSO2 Optimisation Freeze Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.008268 0.003946 -0.005555 Ang= -1.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.427559362265E-02 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9999 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 -0.001420275 -0.000600407 -0.000557786 2 6 -0.000052719 0.001407545 0.000358693 3 6 -0.007771047 -0.000738600 0.000565322 4 6 -0.006890609 -0.002729524 -0.001502293 5 6 0.000030285 -0.000589031 0.001275258 6 6 -0.001052663 0.000979422 -0.000521975 7 1 -0.000382114 -0.000374973 -0.000325939 8 1 0.000391493 -0.000139212 -0.000611045 9 1 0.000847713 0.000248067 -0.000335467 10 1 -0.000318362 0.000478953 -0.000300412 11 8 0.000441845 -0.002920600 -0.001654755 12 16 0.005781552 0.001136556 -0.003169974 13 8 -0.000504592 0.000418891 -0.000483045 14 6 0.005518384 -0.003567984 0.000082652 15 1 -0.000252851 -0.001128820 0.001245257 16 1 -0.000027837 -0.000632605 0.001556360 17 6 0.000184377 0.009914305 0.008212775 18 1 0.003488201 -0.002339951 -0.002184605 19 1 0.001989219 0.001177970 -0.001649021 ------------------------------------------------------------------- Cartesian Forces: Max 0.009914305 RMS 0.002752549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010273446 RMS 0.002310938 Search for a local minimum. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 DE= 2.26D-04 DEPred=-9.28D-04 R=-2.43D-01 Trust test=-2.43D-01 RLast= 2.27D-01 DXMaxT set to 1.04D+00 ITU= -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55967. Iteration 1 RMS(Cart)= 0.02895847 RMS(Int)= 0.00048921 Iteration 2 RMS(Cart)= 0.00058350 RMS(Int)= 0.00014218 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00014218 Iteration 1 RMS(Cart)= 0.00000941 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56334 -0.00170 -0.00052 0.00000 -0.00052 2.56282 R2 2.73245 0.00051 0.00037 0.00000 0.00037 2.73282 R3 2.06029 -0.00020 0.00007 0.00000 0.00007 2.06035 R4 2.76022 -0.00164 -0.00199 0.00000 -0.00199 2.75823 R5 2.05777 0.00009 -0.00001 0.00000 -0.00001 2.05776 R6 2.76204 -0.00637 -0.00711 0.00000 -0.00709 2.75495 R7 2.61351 -0.01027 -0.01143 0.00000 -0.01144 2.60208 R8 2.74817 -0.00044 -0.00025 0.00000 -0.00025 2.74793 R9 2.61419 -0.00931 -0.00628 0.00000 -0.00626 2.60792 R10 2.56401 -0.00213 0.00002 0.00000 0.00001 2.56402 R11 2.05945 0.00029 -0.00024 0.00000 -0.00024 2.05921 R12 2.05554 -0.00019 -0.00014 0.00000 -0.00014 2.05541 R13 2.76365 -0.00379 0.00412 0.00000 0.00412 2.76777 R14 3.77326 -0.00255 0.00000 0.00000 0.00000 3.77326 R15 2.69289 -0.00077 0.00182 0.00000 0.00182 2.69471 R16 4.53328 -0.00591 0.00000 0.00000 0.00000 4.53328 R17 2.05119 -0.00089 0.00115 0.00000 0.00115 2.05234 R18 2.05285 -0.00073 -0.00110 0.00000 -0.00110 2.05176 R19 2.05233 -0.00243 -0.00600 0.00000 -0.00600 2.04633 R20 2.04407 -0.00161 0.00143 0.00000 0.00143 2.04550 A1 2.10824 -0.00002 0.00116 0.00000 0.00118 2.10943 A2 2.12432 -0.00057 -0.00349 0.00000 -0.00350 2.12083 A3 2.05054 0.00060 0.00230 0.00000 0.00229 2.05283 A4 2.12204 -0.00024 -0.00271 0.00000 -0.00267 2.11937 A5 2.11942 -0.00003 0.00036 0.00000 0.00035 2.11977 A6 2.04162 0.00028 0.00240 0.00000 0.00240 2.04401 A7 2.05050 0.00010 0.00128 0.00000 0.00131 2.05181 A8 2.09787 0.00118 0.00546 0.00000 0.00545 2.10332 A9 2.12544 -0.00105 -0.00532 0.00000 -0.00528 2.12015 A10 2.06257 0.00182 0.00348 0.00000 0.00349 2.06606 A11 2.10479 -0.00273 -0.00760 0.00000 -0.00756 2.09723 A12 2.10746 0.00089 0.00401 0.00000 0.00396 2.11142 A13 2.12480 -0.00110 -0.00418 0.00000 -0.00415 2.12065 A14 2.03831 0.00122 0.00437 0.00000 0.00436 2.04268 A15 2.12006 -0.00012 -0.00020 0.00000 -0.00021 2.11986 A16 2.09762 -0.00055 0.00028 0.00000 0.00030 2.09792 A17 2.05488 0.00089 0.00265 0.00000 0.00264 2.05752 A18 2.13060 -0.00034 -0.00296 0.00000 -0.00297 2.12763 A19 2.14616 0.00112 -0.02168 0.00000 -0.02156 2.12460 A20 2.27808 0.00013 -0.00480 0.00000 -0.00480 2.27328 A21 1.74509 -0.00413 -0.00304 0.00000 -0.00293 1.74216 A22 2.12563 0.00170 0.00141 0.00000 0.00166 2.12729 A23 2.15161 -0.00147 -0.00216 0.00000 -0.00202 2.14959 A24 1.71821 -0.00091 -0.03577 0.00000 -0.03582 1.68239 A25 1.45987 0.00276 0.00241 0.00000 0.00241 1.46227 A26 1.97780 0.00039 0.00866 0.00000 0.00884 1.98664 A27 2.14494 0.00001 -0.00164 0.00000 -0.00095 2.14400 A28 2.13536 -0.00191 -0.01635 0.00000 -0.01565 2.11970 A29 1.97384 0.00072 -0.00426 0.00000 -0.00352 1.97032 D1 0.01562 -0.00012 0.01316 0.00000 0.01317 0.02878 D2 -3.11007 -0.00109 0.00572 0.00000 0.00572 -3.10436 D3 -3.13961 0.00044 0.01117 0.00000 0.01117 -3.12845 D4 0.01788 -0.00053 0.00372 0.00000 0.00372 0.02160 D5 0.00025 0.00031 0.00321 0.00000 0.00321 0.00346 D6 3.12836 0.00035 0.00044 0.00000 0.00044 3.12880 D7 -3.12826 -0.00022 0.00518 0.00000 0.00517 -3.12309 D8 -0.00015 -0.00018 0.00241 0.00000 0.00241 0.00225 D9 -0.00409 -0.00029 -0.01806 0.00000 -0.01807 -0.02215 D10 -3.00158 -0.00195 -0.02942 0.00000 -0.02941 -3.03099 D11 3.12228 0.00064 -0.01093 0.00000 -0.01094 3.11134 D12 0.12479 -0.00102 -0.02229 0.00000 -0.02228 0.10250 D13 -0.02185 0.00049 0.00727 0.00000 0.00728 -0.01458 D14 -3.02579 0.00061 0.00782 0.00000 0.00781 -3.01798 D15 2.97322 0.00238 0.01964 0.00000 0.01969 2.99290 D16 -0.03072 0.00250 0.02019 0.00000 0.02022 -0.01050 D17 -2.86762 0.00449 0.05277 0.00000 0.05288 -2.81474 D18 -0.00049 -0.00084 -0.02803 0.00000 -0.02812 -0.02861 D19 0.42440 0.00264 0.04039 0.00000 0.04048 0.46488 D20 -2.99166 -0.00269 -0.04040 0.00000 -0.04051 -3.03217 D21 0.03835 -0.00034 0.00838 0.00000 0.00837 0.04671 D22 -3.09993 -0.00037 0.00285 0.00000 0.00284 -3.09709 D23 3.04206 -0.00075 0.00687 0.00000 0.00688 3.04895 D24 -0.09621 -0.00079 0.00134 0.00000 0.00136 -0.09486 D25 1.06892 0.00282 0.01253 0.00000 0.01260 1.08151 D26 2.92829 -0.00056 -0.03288 0.00000 -0.03283 2.89546 D27 -0.48299 0.00243 0.01194 0.00000 0.01193 -0.47106 D28 -1.93146 0.00288 0.01316 0.00000 0.01322 -1.91824 D29 -0.07209 -0.00050 -0.03225 0.00000 -0.03221 -0.10430 D30 2.79982 0.00249 0.01257 0.00000 0.01255 2.81236 D31 -0.02776 -0.00002 -0.01391 0.00000 -0.01392 -0.04168 D32 3.12791 -0.00008 -0.01108 0.00000 -0.01108 3.11683 D33 3.11036 0.00002 -0.00814 0.00000 -0.00814 3.10221 D34 -0.01715 -0.00004 -0.00531 0.00000 -0.00531 -0.02246 D35 1.80202 0.00054 -0.00477 0.00000 -0.00477 1.79724 D36 -0.74795 0.00258 0.00369 0.00000 0.00358 -0.74437 D37 -2.92150 0.00230 0.01328 0.00000 0.01338 -2.90813 D38 1.39444 0.00154 0.00188 0.00000 0.00192 1.39636 Item Value Threshold Converged? Maximum Force 0.010290 0.000450 NO RMS Force 0.002229 0.000300 NO Maximum Displacement 0.131171 0.001800 NO RMS Displacement 0.029053 0.001200 NO Predicted change in Energy=-3.701580D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.024149 -0.883826 0.179492 2 6 0 1.870246 -1.465031 -0.232762 3 6 0 0.743138 -0.667575 -0.706155 4 6 0 0.890680 0.782747 -0.694021 5 6 0 2.135628 1.346630 -0.197368 6 6 0 3.164794 0.555354 0.197170 7 1 0 3.871249 -1.478705 0.521948 8 1 0 1.741606 -2.546221 -0.217655 9 1 0 2.206298 2.433312 -0.158031 10 1 0 4.106956 0.970167 0.548310 11 8 0 -1.419659 1.073172 0.493087 12 16 0 -1.591792 -0.323648 0.898584 13 8 0 -1.066042 -1.028659 2.021068 14 6 0 -0.187397 1.591906 -0.989929 15 1 0 -0.181523 2.656561 -0.775496 16 1 0 -1.009740 1.276953 -1.625063 17 6 0 -0.462787 -1.265163 -0.997109 18 1 0 -1.217843 -0.794228 -1.614138 19 1 0 -0.598596 -2.335408 -0.908840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356188 0.000000 3 C 2.456450 1.459593 0.000000 4 C 2.844676 2.494958 1.457857 0.000000 5 C 2.430314 2.824379 2.500982 1.454141 0.000000 6 C 1.446144 2.437756 2.859365 2.453065 1.356820 7 H 1.090291 2.138642 3.457058 3.934023 3.392980 8 H 2.136867 1.088920 2.182861 3.468865 3.912793 9 H 3.433104 3.913514 3.472287 2.177729 1.089688 10 H 2.178482 3.397519 3.946030 3.452962 2.141003 11 O 4.865760 4.218152 3.024248 2.613664 3.632021 12 S 4.705083 3.816858 2.854010 3.150106 4.229019 13 O 4.487989 3.727192 3.292607 3.805477 4.562252 14 C 4.220287 3.761923 2.460016 1.380054 2.466730 15 H 4.870593 4.635929 3.451041 2.160425 2.723847 16 H 4.919111 4.213229 2.774556 2.173172 3.454925 17 C 3.699802 2.463172 1.376961 2.473392 3.769987 18 H 4.606477 3.448836 2.164698 2.789145 4.223301 19 H 4.051647 2.703667 2.150116 3.462222 4.641075 6 7 8 9 10 6 C 0.000000 7 H 2.177603 0.000000 8 H 3.437631 2.494390 0.000000 9 H 2.138132 4.305614 5.001524 0.000000 10 H 1.087675 2.460330 4.306572 2.500442 0.000000 11 O 4.623086 5.874234 4.857856 3.927022 5.527851 12 S 4.887714 5.596502 4.159010 4.810692 5.854262 13 O 4.871928 5.179454 3.898431 5.238504 5.737964 14 C 3.704164 5.309146 4.630503 2.670167 4.603716 15 H 4.069274 5.933696 5.574814 2.476448 4.794522 16 H 4.611722 6.002280 4.916032 3.719173 5.567607 17 C 4.230831 4.597500 2.666085 4.637541 5.316725 18 H 4.930489 5.561495 3.711871 4.925647 6.011884 19 H 4.872666 4.770808 2.449230 5.583174 5.932312 11 12 13 14 15 11 O 0.000000 12 S 1.464638 0.000000 13 O 2.622491 1.425981 0.000000 14 C 1.996721 3.034495 4.087234 0.000000 15 H 2.376848 3.697709 4.709988 1.086050 0.000000 16 H 2.167054 3.044587 4.314312 1.085744 1.819622 17 C 2.933274 2.398907 3.086947 2.870320 3.938037 18 H 2.822820 2.583613 3.645918 2.673031 3.699354 19 H 3.775973 2.881042 3.241984 3.949615 5.011136 16 17 18 19 16 H 0.000000 17 C 2.675040 0.000000 18 H 2.081639 1.082873 0.000000 19 H 3.705560 1.082433 1.804480 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 -2.560510 -1.107515 -0.270943 2 6 0 -1.487896 -1.399144 0.506036 3 6 0 -0.522418 -0.372896 0.886927 4 6 0 -0.736171 0.976426 0.378020 5 6 0 -1.879672 1.215373 -0.487909 6 6 0 -2.765833 0.230349 -0.780152 7 1 0 -3.289081 -1.870477 -0.546278 8 1 0 -1.305376 -2.410403 0.866299 9 1 0 -1.994660 2.221526 -0.890221 10 1 0 -3.635684 0.407554 -1.408639 11 8 0 1.750775 1.144058 -0.408263 12 16 0 2.071315 -0.280989 -0.300286 13 8 0 1.821876 -1.352757 -1.207212 14 6 0 0.217087 1.953377 0.581535 15 1 0 0.202344 2.891928 0.035267 16 1 0 0.906771 1.944725 1.420046 17 6 0 0.626671 -0.711614 1.565812 18 1 0 1.215264 0.008757 2.120103 19 1 0 0.830618 -1.734332 1.855837 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6567058 0.8049354 0.6912805 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9931449942 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 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\XylyleneSO2 Optimisation Freeze Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.003707 0.001787 -0.002580 Ang= -0.56 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.004562 -0.002158 0.002975 Ang= 0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.487609074418E-02 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9999 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 -0.000792486 -0.000441953 -0.000129940 2 6 0.000411988 0.001047396 0.000324038 3 6 -0.001326983 0.001020939 0.000699081 4 6 -0.003332925 -0.001389605 -0.000579327 5 6 0.000263001 -0.000936507 0.000759138 6 6 -0.000827615 0.000852569 -0.000209445 7 1 -0.000177802 -0.000103224 -0.000169510 8 1 0.000344359 -0.000108231 -0.000581337 9 1 0.000571038 0.000196029 -0.000462027 10 1 -0.000196976 0.000176414 -0.000107783 11 8 0.001065587 -0.004569969 -0.001810503 12 16 0.004271581 0.000994012 -0.004733652 13 8 -0.000422291 0.000595952 -0.001169134 14 6 0.001589191 -0.000086089 0.002647243 15 1 0.000352796 -0.000865945 -0.000556362 16 1 -0.000160227 0.000089175 0.000612520 17 6 -0.002226074 0.003269405 0.005323083 18 1 0.000553698 -0.000804505 0.000304321 19 1 0.000040140 0.001064138 -0.000160408 ------------------------------------------------------------------- Cartesian Forces: Max 0.005323083 RMS 0.001617966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006760841 RMS 0.001124340 Search for a local minimum. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 8 7 9 ITU= 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00389 0.01155 0.01430 0.01582 0.01867 Eigenvalues --- 0.01960 0.02091 0.02116 0.02117 0.02119 Eigenvalues --- 0.02139 0.02687 0.04078 0.05171 0.08142 Eigenvalues --- 0.10731 0.11943 0.12384 0.15574 0.15986 Eigenvalues --- 0.15998 0.16004 0.16052 0.16714 0.20460 Eigenvalues --- 0.21994 0.22211 0.23375 0.24450 0.28507 Eigenvalues --- 0.32006 0.32340 0.32862 0.32921 0.33280 Eigenvalues --- 0.34292 0.34860 0.34909 0.34996 0.35008 Eigenvalues --- 0.37264 0.39344 0.41633 0.43956 0.45726 Eigenvalues --- 0.45836 0.49872 0.65572 0.884061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.98894672D-04 EMin= 3.89182809D-03 Quartic linear search produced a step of -0.00028. Iteration 1 RMS(Cart)= 0.02119009 RMS(Int)= 0.00039098 Iteration 2 RMS(Cart)= 0.00050894 RMS(Int)= 0.00007747 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00007747 Iteration 1 RMS(Cart)= 0.00003151 RMS(Int)= 0.00000485 Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000499 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56282 -0.00112 0.00000 -0.00283 -0.00282 2.56000 R2 2.73282 -0.00007 0.00000 0.00095 0.00098 2.73379 R3 2.06035 -0.00014 0.00000 -0.00038 -0.00038 2.05997 R4 2.75823 -0.00046 0.00000 0.00134 0.00133 2.75956 R5 2.05776 0.00006 0.00000 0.00023 0.00023 2.05799 R6 2.75495 -0.00221 0.00000 -0.00109 -0.00116 2.75379 R7 2.60208 -0.00176 0.00000 0.00097 0.00098 2.60306 R8 2.74793 -0.00009 0.00000 0.00175 0.00174 2.74967 R9 2.60792 -0.00351 0.00000 -0.00549 -0.00555 2.60237 R10 2.56402 -0.00157 0.00000 -0.00388 -0.00386 2.56016 R11 2.05921 0.00022 0.00000 0.00077 0.00077 2.05998 R12 2.05541 -0.00014 0.00000 -0.00034 -0.00034 2.05507 R13 2.76777 -0.00428 0.00000 -0.01164 -0.01163 2.75614 R14 3.77326 -0.00275 0.00000 0.00000 0.00000 3.77326 R15 2.69471 -0.00137 0.00000 -0.00302 -0.00302 2.69170 R16 4.53328 -0.00676 0.00000 0.00000 0.00000 4.53328 R17 2.05234 -0.00096 0.00000 -0.00265 -0.00265 2.04969 R18 2.05176 -0.00026 0.00000 -0.00006 -0.00006 2.05170 R19 2.04633 -0.00091 0.00000 -0.00038 -0.00038 2.04595 R20 2.04550 -0.00107 0.00000 -0.00304 -0.00304 2.04247 A1 2.10943 -0.00013 0.00000 -0.00069 -0.00071 2.10872 A2 2.12083 -0.00015 0.00000 0.00039 0.00038 2.12121 A3 2.05283 0.00028 0.00000 0.00042 0.00041 2.05324 A4 2.11937 0.00020 0.00000 0.00184 0.00179 2.12116 A5 2.11977 -0.00022 0.00000 -0.00093 -0.00092 2.11885 A6 2.04401 0.00002 0.00000 -0.00085 -0.00084 2.04318 A7 2.05181 -0.00016 0.00000 -0.00089 -0.00091 2.05090 A8 2.10332 0.00000 0.00000 0.00052 0.00058 2.10390 A9 2.12015 0.00020 0.00000 0.00156 0.00147 2.12162 A10 2.06606 0.00025 0.00000 -0.00155 -0.00154 2.06452 A11 2.09723 0.00046 0.00000 0.00617 0.00600 2.10323 A12 2.11142 -0.00070 0.00000 -0.00437 -0.00423 2.10720 A13 2.12065 0.00008 0.00000 0.00231 0.00226 2.12291 A14 2.04268 0.00032 0.00000 -0.00013 -0.00015 2.04253 A15 2.11986 -0.00040 0.00000 -0.00220 -0.00222 2.11764 A16 2.09792 -0.00024 0.00000 -0.00062 -0.00063 2.09729 A17 2.05752 0.00038 0.00000 0.00069 0.00067 2.05818 A18 2.12763 -0.00014 0.00000 0.00010 0.00008 2.12770 A19 2.12460 0.00078 0.00000 0.01158 0.01117 2.13577 A20 2.27328 0.00015 0.00000 0.00554 0.00554 2.27881 A21 1.74216 -0.00154 0.00000 -0.00347 -0.00377 1.73839 A22 2.12729 0.00015 0.00000 -0.00128 -0.00127 2.12602 A23 2.14959 0.00000 0.00000 0.00462 0.00460 2.15419 A24 1.68239 0.00123 -0.00001 0.01861 0.01885 1.70124 A25 1.46227 -0.00003 0.00000 -0.01239 -0.01237 1.44990 A26 1.98664 -0.00006 0.00000 -0.00388 -0.00385 1.98279 A27 2.14400 0.00039 0.00000 0.00365 0.00362 2.14762 A28 2.11970 -0.00009 0.00000 0.00373 0.00370 2.12341 A29 1.97032 -0.00034 0.00000 -0.00366 -0.00369 1.96663 D1 0.02878 -0.00011 0.00000 -0.00933 -0.00930 0.01948 D2 -3.10436 -0.00039 0.00000 -0.01865 -0.01861 -3.12297 D3 -3.12845 0.00009 0.00000 0.00015 0.00014 -3.12830 D4 0.02160 -0.00018 0.00000 -0.00918 -0.00916 0.01243 D5 0.00346 -0.00005 0.00000 -0.00427 -0.00428 -0.00082 D6 3.12880 0.00017 0.00000 0.00694 0.00693 3.13573 D7 -3.12309 -0.00025 0.00000 -0.01338 -0.01337 -3.13646 D8 0.00225 -0.00003 0.00000 -0.00217 -0.00216 0.00009 D9 -0.02215 0.00022 0.00000 0.01766 0.01767 -0.00448 D10 -3.03099 -0.00011 -0.00001 0.00760 0.00767 -3.02332 D11 3.11134 0.00048 0.00000 0.02660 0.02660 3.13793 D12 0.10250 0.00015 0.00000 0.01653 0.01659 0.11909 D13 -0.01458 -0.00016 0.00000 -0.01282 -0.01285 -0.02743 D14 -3.01798 -0.00015 0.00000 -0.01444 -0.01444 -3.03242 D15 2.99290 0.00015 0.00000 -0.00274 -0.00281 2.99010 D16 -0.01050 0.00017 0.00000 -0.00435 -0.00440 -0.01490 D17 -2.81474 0.00038 0.00001 0.00337 0.00336 -2.81138 D18 -0.02861 0.00017 -0.00001 0.01568 0.01566 -0.01295 D19 0.46488 0.00007 0.00001 -0.00690 -0.00687 0.45801 D20 -3.03217 -0.00015 -0.00001 0.00541 0.00543 -3.02675 D21 0.04671 0.00001 0.00000 0.00007 0.00012 0.04683 D22 -3.09709 -0.00030 0.00000 -0.01327 -0.01324 -3.11033 D23 3.04895 0.00009 0.00000 0.00256 0.00256 3.05150 D24 -0.09486 -0.00021 0.00000 -0.01077 -0.01080 -0.10566 D25 1.08151 -0.00052 0.00000 -0.01329 -0.01352 1.06799 D26 2.89546 -0.00002 -0.00001 0.00668 0.00655 2.90201 D27 -0.47106 0.00051 0.00000 0.00317 0.00316 -0.46790 D28 -1.91824 -0.00059 0.00000 -0.01520 -0.01539 -1.93364 D29 -0.10430 -0.00009 -0.00001 0.00477 0.00467 -0.09962 D30 2.81236 0.00045 0.00000 0.00125 0.00128 2.81365 D31 -0.04168 0.00012 0.00000 0.00878 0.00876 -0.03292 D32 3.11683 -0.00012 0.00000 -0.00289 -0.00291 3.11392 D33 3.10221 0.00043 0.00000 0.02270 0.02269 3.12491 D34 -0.02246 0.00020 0.00000 0.01102 0.01102 -0.01144 D35 1.79724 -0.00028 0.00000 -0.06275 -0.06275 1.73449 D36 -0.74437 0.00039 0.00000 0.06302 0.06297 -0.68141 D37 -2.90813 0.00027 0.00000 0.05994 0.05984 -2.84828 D38 1.39636 0.00041 0.00000 0.06608 0.06613 1.46249 Item Value Threshold Converged? Maximum Force 0.004300 0.000450 NO RMS Force 0.000810 0.000300 NO Maximum Displacement 0.120849 0.001800 NO RMS Displacement 0.021057 0.001200 NO Predicted change in Energy=-1.536708D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.016115 -0.886171 0.185918 2 6 0 1.867893 -1.466176 -0.238796 3 6 0 0.736423 -0.669066 -0.704468 4 6 0 0.883618 0.780662 -0.691197 5 6 0 2.126772 1.342951 -0.185626 6 6 0 3.152456 0.553754 0.215076 7 1 0 3.865192 -1.481484 0.522023 8 1 0 1.748814 -2.548644 -0.248473 9 1 0 2.203275 2.429980 -0.157005 10 1 0 4.092770 0.969212 0.569837 11 8 0 -1.437480 1.056771 0.465072 12 16 0 -1.569017 -0.325576 0.911155 13 8 0 -1.002092 -0.994659 2.033561 14 6 0 -0.185098 1.594634 -0.994084 15 1 0 -0.171343 2.658496 -0.783192 16 1 0 -1.007499 1.288765 -1.633515 17 6 0 -0.467913 -1.268779 -1.000047 18 1 0 -1.226123 -0.799646 -1.614218 19 1 0 -0.607401 -2.336686 -0.908930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354696 0.000000 3 C 2.457014 1.460295 0.000000 4 C 2.845208 2.494343 1.457242 0.000000 5 C 2.428571 2.821532 2.500096 1.455061 0.000000 6 C 1.446660 2.436436 2.859732 2.453659 1.354777 7 H 1.090090 2.137354 3.457383 3.934335 3.391209 8 H 2.135080 1.089041 2.183044 3.468264 3.910411 9 H 3.431496 3.911420 3.472097 2.178785 1.090094 10 H 2.179226 3.396333 3.946248 3.453174 2.139053 11 O 4.866976 4.217367 3.012007 2.607813 3.634447 12 S 4.675860 3.799435 2.836067 3.131567 4.200687 13 O 4.423973 3.690901 3.259639 3.759252 4.492104 14 C 4.218361 3.762153 2.461182 1.377115 2.462051 15 H 4.864538 4.633333 3.450058 2.155844 2.714605 16 H 4.922413 4.219339 2.781635 2.173121 3.452966 17 C 3.700183 2.464642 1.377479 2.474315 3.770518 18 H 4.609182 3.450940 2.167091 2.792910 4.227707 19 H 4.053709 2.708127 2.151424 3.462428 4.640970 6 7 8 9 10 6 C 0.000000 7 H 2.178165 0.000000 8 H 3.436563 2.492298 0.000000 9 H 2.135325 4.303789 5.000160 0.000000 10 H 1.087498 2.461705 4.305703 2.496464 0.000000 11 O 4.624180 5.879142 4.864220 3.940531 5.531935 12 S 4.852840 5.569396 4.158698 4.792102 5.817972 13 O 4.792154 5.119785 3.897439 5.176979 5.653043 14 C 3.699293 5.307159 4.632787 2.665114 4.597516 15 H 4.058832 5.927616 5.575593 2.466403 4.781948 16 H 4.611155 6.005309 4.923547 3.713694 5.565035 17 C 4.231456 4.597580 2.667733 4.639696 5.317233 18 H 4.934568 5.563265 3.711402 4.930996 6.015777 19 H 4.873865 4.773163 2.456192 5.584479 5.933576 11 12 13 14 15 11 O 0.000000 12 S 1.458484 0.000000 13 O 2.618795 1.424384 0.000000 14 C 1.996721 3.038482 4.066762 0.000000 15 H 2.393071 3.705265 4.687193 1.084650 0.000000 16 H 2.154709 3.065411 4.319896 1.085712 1.816141 17 C 2.914586 2.398907 3.092453 2.877352 3.944422 18 H 2.795425 2.592263 3.659851 2.683445 3.709704 19 H 3.753992 2.877842 3.258077 3.954854 5.015755 16 17 18 19 16 H 0.000000 17 C 2.689510 0.000000 18 H 2.099912 1.082670 0.000000 19 H 3.718736 1.080827 1.800762 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 -2.554902 -1.095185 -0.256251 2 6 0 -1.490610 -1.382698 0.531036 3 6 0 -0.511676 -0.361933 0.894612 4 6 0 -0.717040 0.983433 0.373682 5 6 0 -1.857263 1.218304 -0.499205 6 6 0 -2.746027 0.237059 -0.786741 7 1 0 -3.292312 -1.854251 -0.517672 8 1 0 -1.328247 -2.386329 0.921387 9 1 0 -1.974361 2.224783 -0.901191 10 1 0 -3.613589 0.414235 -1.418086 11 8 0 1.774173 1.125219 -0.384241 12 16 0 2.053274 -0.304592 -0.314114 13 8 0 1.752810 -1.353070 -1.230240 14 6 0 0.232347 1.961507 0.569849 15 1 0 0.214203 2.894897 0.017654 16 1 0 0.922633 1.965476 1.407858 17 6 0 0.634279 -0.703075 1.578614 18 1 0 1.232609 0.015883 2.123843 19 1 0 0.836170 -1.722880 1.874286 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6503797 0.8126726 0.6995657 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 341.4361007427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\XylyleneSO2 Optimisation Freeze Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.002404 -0.002197 0.004130 Ang= 0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.501160263173E-02 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9999 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 0.000381070 0.000183721 0.000120383 2 6 -0.001009198 0.000100116 -0.000303362 3 6 -0.001646531 -0.000258307 -0.000737922 4 6 -0.001050652 -0.001928770 0.000130117 5 6 -0.000563282 0.000548657 -0.000429379 6 6 0.000646601 -0.000391067 0.000038221 7 1 -0.000100644 -0.000103619 0.000024580 8 1 0.000061933 -0.000091166 -0.000161046 9 1 0.000157785 0.000149063 0.000027079 10 1 -0.000098168 0.000109106 0.000173636 11 8 0.001200711 -0.000126145 -0.001157562 12 16 0.002537678 -0.002103623 -0.005134863 13 8 -0.000117340 -0.000073200 -0.000044430 14 6 -0.000257503 0.000450972 0.000741306 15 1 0.000030108 -0.000137222 -0.000037474 16 1 -0.000180063 -0.000220052 0.000412564 17 6 -0.001034394 0.004023651 0.006174157 18 1 0.000624829 -0.000370508 0.000470115 19 1 0.000417060 0.000238392 -0.000306123 ------------------------------------------------------------------- Cartesian Forces: Max 0.006174157 RMS 0.001380355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005907488 RMS 0.000836807 Search for a local minimum. Step number 10 out of a maximum of 97 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 6 8 7 9 10 DE= -1.36D-04 DEPred=-1.54D-04 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 1.7558D+00 4.3767D-01 Trust test= 8.82D-01 RLast= 1.46D-01 DXMaxT set to 1.04D+00 ITU= 1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00506 0.01230 0.01263 0.01580 0.01695 Eigenvalues --- 0.01963 0.02094 0.02111 0.02117 0.02119 Eigenvalues --- 0.02162 0.02803 0.04023 0.04975 0.08026 Eigenvalues --- 0.10036 0.11870 0.12140 0.15561 0.15945 Eigenvalues --- 0.16000 0.16002 0.16073 0.16308 0.20329 Eigenvalues --- 0.21997 0.22317 0.23345 0.24489 0.28535 Eigenvalues --- 0.31987 0.32575 0.32867 0.32946 0.33997 Eigenvalues --- 0.34804 0.34900 0.34984 0.34995 0.36490 Eigenvalues --- 0.37775 0.39847 0.42252 0.43952 0.45793 Eigenvalues --- 0.47268 0.49019 0.63010 0.883101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-4.40431998D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.91502 0.08498 Iteration 1 RMS(Cart)= 0.02006368 RMS(Int)= 0.00021624 Iteration 2 RMS(Cart)= 0.00026798 RMS(Int)= 0.00002847 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002847 Iteration 1 RMS(Cart)= 0.00000931 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56000 0.00032 0.00024 -0.00074 -0.00050 2.55950 R2 2.73379 -0.00001 -0.00008 0.00094 0.00086 2.73466 R3 2.05997 -0.00001 0.00003 -0.00029 -0.00025 2.05972 R4 2.75956 -0.00066 -0.00011 -0.00051 -0.00062 2.75894 R5 2.05799 0.00009 -0.00002 0.00032 0.00030 2.05829 R6 2.75379 -0.00143 0.00010 -0.00215 -0.00207 2.75172 R7 2.60306 -0.00341 -0.00008 -0.00709 -0.00717 2.59589 R8 2.74967 0.00021 -0.00015 0.00130 0.00115 2.75081 R9 2.60237 -0.00021 0.00047 -0.00327 -0.00282 2.59955 R10 2.56016 0.00063 0.00033 -0.00073 -0.00040 2.55976 R11 2.05998 0.00016 -0.00007 0.00082 0.00076 2.06074 R12 2.05507 0.00001 0.00003 -0.00013 -0.00010 2.05497 R13 2.75614 -0.00026 0.00099 -0.00507 -0.00408 2.75206 R14 3.77326 -0.00177 0.00000 0.00000 0.00000 3.77326 R15 2.69170 -0.00005 0.00026 -0.00146 -0.00120 2.69049 R16 4.53328 -0.00591 0.00000 0.00000 0.00000 4.53328 R17 2.04969 -0.00014 0.00022 -0.00153 -0.00130 2.04839 R18 2.05170 -0.00004 0.00001 0.00006 0.00006 2.05176 R19 2.04595 -0.00086 0.00003 -0.00117 -0.00114 2.04481 R20 2.04247 -0.00032 0.00026 -0.00237 -0.00211 2.04036 A1 2.10872 -0.00020 0.00006 -0.00067 -0.00063 2.10809 A2 2.12121 -0.00004 -0.00003 0.00000 -0.00002 2.12118 A3 2.05324 0.00024 -0.00003 0.00070 0.00067 2.05391 A4 2.12116 0.00002 -0.00015 0.00093 0.00076 2.12192 A5 2.11885 -0.00002 0.00008 -0.00026 -0.00017 2.11868 A6 2.04318 0.00000 0.00007 -0.00068 -0.00060 2.04258 A7 2.05090 0.00052 0.00008 0.00047 0.00054 2.05144 A8 2.10390 -0.00054 -0.00005 -0.00191 -0.00194 2.10196 A9 2.12162 0.00000 -0.00012 0.00220 0.00205 2.12367 A10 2.06452 -0.00004 0.00013 -0.00091 -0.00079 2.06373 A11 2.10323 0.00065 -0.00051 0.00516 0.00459 2.10782 A12 2.10720 -0.00061 0.00036 -0.00327 -0.00287 2.10432 A13 2.12291 -0.00006 -0.00019 0.00110 0.00089 2.12380 A14 2.04253 0.00018 0.00001 0.00041 0.00043 2.04296 A15 2.11764 -0.00012 0.00019 -0.00155 -0.00135 2.11629 A16 2.09729 -0.00023 0.00005 -0.00061 -0.00057 2.09672 A17 2.05818 0.00023 -0.00006 0.00068 0.00063 2.05881 A18 2.12770 0.00000 -0.00001 -0.00005 -0.00005 2.12766 A19 2.13577 -0.00018 -0.00095 0.01385 0.01278 2.14854 A20 2.27881 0.00034 -0.00047 0.00563 0.00516 2.28397 A21 1.73839 0.00010 0.00032 -0.00293 -0.00270 1.73568 A22 2.12602 -0.00026 0.00011 0.00063 0.00074 2.12676 A23 2.15419 0.00024 -0.00039 0.00136 0.00095 2.15515 A24 1.70124 0.00060 -0.00160 0.01484 0.01330 1.71454 A25 1.44990 -0.00091 0.00105 -0.01173 -0.01068 1.43922 A26 1.98279 0.00008 0.00033 -0.00203 -0.00169 1.98111 A27 2.14762 0.00012 -0.00031 -0.00203 -0.00242 2.14520 A28 2.12341 -0.00041 -0.00031 -0.00151 -0.00191 2.12150 A29 1.96663 0.00017 0.00031 -0.00293 -0.00270 1.96393 D1 0.01948 -0.00002 0.00079 -0.00984 -0.00903 0.01045 D2 -3.12297 0.00006 0.00158 -0.01520 -0.01361 -3.13658 D3 -3.12830 -0.00011 -0.00001 -0.00420 -0.00421 -3.13252 D4 0.01243 -0.00002 0.00078 -0.00957 -0.00879 0.00365 D5 -0.00082 -0.00009 0.00036 -0.00302 -0.00266 -0.00349 D6 3.13573 -0.00011 -0.00059 0.00115 0.00055 3.13628 D7 -3.13646 0.00000 0.00114 -0.00844 -0.00730 3.13943 D8 0.00009 -0.00003 0.00018 -0.00427 -0.00408 -0.00399 D9 -0.00448 0.00016 -0.00150 0.01452 0.01302 0.00854 D10 -3.02332 0.00037 -0.00065 0.00746 0.00683 -3.01649 D11 3.13793 0.00008 -0.00226 0.01967 0.01741 -3.12785 D12 0.11909 0.00029 -0.00141 0.01260 0.01121 0.13030 D13 -0.02743 -0.00019 0.00109 -0.00686 -0.00578 -0.03321 D14 -3.03242 -0.00019 0.00123 -0.01463 -0.01342 -3.04584 D15 2.99010 -0.00044 0.00024 -0.00003 0.00019 2.99029 D16 -0.01490 -0.00044 0.00037 -0.00780 -0.00744 -0.02234 D17 -2.81138 -0.00005 -0.00029 0.00739 0.00709 -2.80429 D18 -0.01295 -0.00045 -0.00133 -0.01682 -0.01815 -0.03110 D19 0.45801 0.00013 0.00058 0.00018 0.00076 0.45876 D20 -3.02675 -0.00026 -0.00046 -0.02403 -0.02448 -3.05122 D21 0.04683 0.00008 -0.00001 -0.00543 -0.00542 0.04141 D22 -3.11033 0.00004 0.00113 -0.00886 -0.00772 -3.11805 D23 3.05150 0.00018 -0.00022 0.00304 0.00280 3.05431 D24 -0.10566 0.00014 0.00092 -0.00039 0.00050 -0.10516 D25 1.06799 -0.00096 0.00115 -0.00297 -0.00188 1.06611 D26 2.90201 -0.00025 -0.00056 0.01342 0.01283 2.91484 D27 -0.46790 0.00004 -0.00027 0.01292 0.01264 -0.45526 D28 -1.93364 -0.00101 0.00131 -0.01112 -0.00987 -1.94351 D29 -0.09962 -0.00030 -0.00040 0.00526 0.00483 -0.09479 D30 2.81365 0.00000 -0.00011 0.00476 0.00465 2.81830 D31 -0.03292 0.00006 -0.00074 0.01065 0.00990 -0.02303 D32 3.11392 0.00009 0.00025 0.00631 0.00655 3.12047 D33 3.12491 0.00010 -0.00193 0.01421 0.01228 3.13718 D34 -0.01144 0.00013 -0.00094 0.00987 0.00893 -0.00251 D35 1.73449 0.00010 0.00533 0.02138 0.02671 1.76120 D36 -0.68141 -0.00054 -0.00535 -0.01856 -0.02393 -0.70534 D37 -2.84828 -0.00047 -0.00509 -0.02278 -0.02790 -2.87619 D38 1.46249 -0.00042 -0.00562 -0.01852 -0.02411 1.43838 Item Value Threshold Converged? Maximum Force 0.003422 0.000450 NO RMS Force 0.000509 0.000300 NO Maximum Displacement 0.136576 0.001800 NO RMS Displacement 0.019940 0.001200 NO Predicted change in Energy=-6.794539D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.023476 -0.884724 0.180523 2 6 0 1.875280 -1.464934 -0.243131 3 6 0 0.738002 -0.668876 -0.695229 4 6 0 0.884041 0.779899 -0.685725 5 6 0 2.131142 1.343276 -0.189423 6 6 0 3.157805 0.555813 0.211468 7 1 0 3.875095 -1.479856 0.510018 8 1 0 1.761793 -2.547960 -0.266109 9 1 0 2.211036 2.430665 -0.169834 10 1 0 4.098007 0.972753 0.564620 11 8 0 -1.433475 1.059297 0.468395 12 16 0 -1.601088 -0.319828 0.905208 13 8 0 -1.074365 -1.010071 2.033563 14 6 0 -0.180260 1.596505 -0.990287 15 1 0 -0.158888 2.661978 -0.792087 16 1 0 -1.009392 1.289776 -1.620602 17 6 0 -0.463320 -1.270954 -0.980422 18 1 0 -1.224731 -0.803842 -1.591102 19 1 0 -0.590795 -2.340579 -0.906752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354430 0.000000 3 C 2.457015 1.459966 0.000000 4 C 2.845793 2.493536 1.456148 0.000000 5 C 2.428396 2.820354 2.499087 1.455668 0.000000 6 C 1.447117 2.436176 2.859617 2.454623 1.354567 7 H 1.089956 2.136988 3.457117 3.934806 3.391263 8 H 2.134872 1.089198 2.182487 3.467156 3.909478 9 H 3.431415 3.910728 3.471746 2.179928 1.090495 10 H 2.179992 3.396365 3.946111 3.454002 2.138791 11 O 4.870986 4.222070 3.009305 2.604023 3.635913 12 S 4.714962 3.836024 2.855622 3.149021 4.230091 13 O 4.499085 3.753750 3.293538 3.799194 4.555786 14 C 4.217963 3.762432 2.462156 1.375623 2.459285 15 H 4.863384 4.633637 3.450852 2.154352 2.710427 16 H 4.923060 4.219856 2.783167 2.172339 3.451679 17 C 3.695228 2.459731 1.373684 2.471482 3.767109 18 H 4.603526 3.444435 2.161741 2.788344 4.223352 19 H 4.045323 2.699754 2.145935 3.458523 4.636194 6 7 8 9 10 6 C 0.000000 7 H 2.178895 0.000000 8 H 3.436617 2.491840 0.000000 9 H 2.134674 4.303889 4.999779 0.000000 10 H 1.087443 2.463323 4.306208 2.495113 0.000000 11 O 4.625945 5.884722 4.874581 3.945940 5.532996 12 S 4.888260 5.611632 4.200657 4.822158 5.853755 13 O 4.866548 5.199908 3.961993 5.242850 5.730865 14 C 3.697287 5.306676 4.633853 2.662191 4.594602 15 H 4.055060 5.926490 5.577555 2.461147 4.776535 16 H 4.610935 6.005715 4.923651 3.711807 5.564281 17 C 4.227319 4.592047 2.663103 4.638018 5.312916 18 H 4.929964 5.556971 3.703630 4.928136 6.011236 19 H 4.867393 4.763639 2.447060 5.581942 5.926885 11 12 13 14 15 11 O 0.000000 12 S 1.456326 0.000000 13 O 2.619350 1.423747 0.000000 14 C 1.996721 3.046963 4.091128 0.000000 15 H 2.404573 3.721816 4.722958 1.083962 0.000000 16 H 2.144033 3.052973 4.318152 1.085744 1.814588 17 C 2.910385 2.398907 3.086347 2.881412 3.949189 18 H 2.785030 2.570501 3.633639 2.685808 3.712998 19 H 3.763018 2.896088 3.263364 3.959311 5.022476 16 17 18 19 16 H 0.000000 17 C 2.695434 0.000000 18 H 2.104870 1.082067 0.000000 19 H 3.723478 1.079711 1.797713 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 -2.565983 -1.104174 -0.269954 2 6 0 -1.502254 -1.393413 0.517004 3 6 0 -0.520753 -0.375465 0.880238 4 6 0 -0.730797 0.973442 0.373584 5 6 0 -1.875573 1.213304 -0.492974 6 6 0 -2.759802 0.231609 -0.791747 7 1 0 -3.302849 -1.862712 -0.533869 8 1 0 -1.344262 -2.396386 0.911259 9 1 0 -2.001622 2.225172 -0.879517 10 1 0 -3.626783 0.411594 -1.423001 11 8 0 1.757651 1.136683 -0.376027 12 16 0 2.076692 -0.282371 -0.302633 13 8 0 1.825321 -1.342240 -1.219446 14 6 0 0.208530 1.956978 0.580128 15 1 0 0.177255 2.899295 0.045306 16 1 0 0.904997 1.954634 1.413055 17 6 0 0.624265 -0.722368 1.555218 18 1 0 1.221571 -0.007587 2.105839 19 1 0 0.815050 -1.741086 1.857861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6607714 0.8031103 0.6905207 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 341.0827524182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\XylyleneSO2 Optimisation Freeze Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.003560 0.002932 -0.003639 Ang= -0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.501959826141E-02 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 0.9999 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 0.000492075 0.000347153 0.000046144 2 6 -0.000252259 -0.000336246 0.000019446 3 6 0.000665365 0.000522643 0.000218682 4 6 0.000412348 -0.001003738 0.000295342 5 6 -0.000294929 0.000796776 -0.000294870 6 6 0.000550027 -0.000578860 0.000055983 7 1 -0.000032257 -0.000061452 0.000044155 8 1 -0.000017182 -0.000068469 0.000173545 9 1 -0.000041815 -0.000021881 0.000223468 10 1 -0.000049442 0.000047443 0.000109473 11 8 0.000220758 0.000940768 -0.000730006 12 16 0.003505257 -0.002979045 -0.004454318 13 8 -0.000110730 -0.000065463 0.000202999 14 6 -0.000852736 0.000308729 -0.000130488 15 1 -0.000143182 0.000106130 0.000391820 16 1 -0.000089656 -0.000178877 0.000082513 17 6 -0.003659071 0.002879133 0.003011425 18 1 0.000001445 -0.000255887 0.000024771 19 1 -0.000304015 -0.000398857 0.000709915 ------------------------------------------------------------------- Cartesian Forces: Max 0.004454318 RMS 0.001179485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005966513 RMS 0.000747156 Search for a local minimum. Step number 11 out of a maximum of 97 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 6 8 7 9 10 11 DE= -8.00D-06 DEPred=-6.79D-05 R= 1.18D-01 Trust test= 1.18D-01 RLast= 8.10D-02 DXMaxT set to 1.04D+00 ITU= 0 1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00507 0.01053 0.01459 0.01663 0.01786 Eigenvalues --- 0.02092 0.02100 0.02117 0.02119 0.02132 Eigenvalues --- 0.02402 0.02874 0.04150 0.04844 0.07986 Eigenvalues --- 0.10384 0.11983 0.12253 0.15479 0.15832 Eigenvalues --- 0.15999 0.16001 0.16036 0.16211 0.20450 Eigenvalues --- 0.21999 0.22292 0.23271 0.24478 0.28696 Eigenvalues --- 0.31891 0.32563 0.32860 0.32978 0.33937 Eigenvalues --- 0.34805 0.34898 0.34982 0.34994 0.37117 Eigenvalues --- 0.37757 0.40962 0.43095 0.43957 0.45812 Eigenvalues --- 0.47226 0.51875 0.60732 0.882211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.49984111D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.53409 0.45849 0.00742 Iteration 1 RMS(Cart)= 0.01064984 RMS(Int)= 0.00006120 Iteration 2 RMS(Cart)= 0.00007723 RMS(Int)= 0.00001088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001088 Iteration 1 RMS(Cart)= 0.00000401 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55950 0.00060 0.00025 0.00064 0.00090 2.56040 R2 2.73466 0.00006 -0.00041 0.00019 -0.00022 2.73444 R3 2.05972 0.00002 0.00012 -0.00003 0.00009 2.05981 R4 2.75894 0.00031 0.00028 -0.00022 0.00006 2.75900 R5 2.05829 0.00007 -0.00014 0.00023 0.00009 2.05838 R6 2.75172 -0.00029 0.00097 -0.00136 -0.00038 2.75134 R7 2.59589 0.00125 0.00333 -0.00273 0.00060 2.59649 R8 2.75081 0.00021 -0.00055 0.00076 0.00022 2.75103 R9 2.59955 0.00052 0.00135 0.00032 0.00169 2.60124 R10 2.55976 0.00074 0.00021 0.00106 0.00128 2.56104 R11 2.06074 -0.00002 -0.00036 0.00027 -0.00009 2.06065 R12 2.05497 0.00001 0.00005 -0.00001 0.00004 2.05501 R13 2.75206 0.00071 0.00199 -0.00083 0.00115 2.75321 R14 3.77326 -0.00078 0.00000 0.00000 0.00000 3.77326 R15 2.69049 0.00015 0.00058 -0.00029 0.00029 2.69079 R16 4.53328 -0.00597 0.00000 0.00000 0.00000 4.53328 R17 2.04839 0.00017 0.00063 -0.00022 0.00040 2.04879 R18 2.05176 0.00007 -0.00003 0.00000 -0.00003 2.05173 R19 2.04481 -0.00013 0.00053 -0.00163 -0.00109 2.04372 R20 2.04036 0.00048 0.00100 -0.00001 0.00100 2.04136 A1 2.10809 0.00006 0.00030 -0.00016 0.00015 2.10824 A2 2.12118 -0.00009 0.00001 -0.00055 -0.00055 2.12064 A3 2.05391 0.00003 -0.00031 0.00071 0.00039 2.05430 A4 2.12192 -0.00009 -0.00037 0.00019 -0.00017 2.12175 A5 2.11868 -0.00001 0.00009 -0.00027 -0.00018 2.11849 A6 2.04258 0.00010 0.00029 0.00008 0.00036 2.04293 A7 2.05144 -0.00007 -0.00024 0.00023 -0.00002 2.05143 A8 2.10196 0.00055 0.00090 -0.00085 0.00004 2.10200 A9 2.12367 -0.00048 -0.00097 0.00030 -0.00066 2.12301 A10 2.06373 0.00045 0.00038 0.00030 0.00068 2.06441 A11 2.10782 -0.00101 -0.00218 0.00142 -0.00075 2.10707 A12 2.10432 0.00054 0.00137 -0.00190 -0.00055 2.10377 A13 2.12380 -0.00033 -0.00043 -0.00022 -0.00065 2.12315 A14 2.04296 0.00021 -0.00020 0.00085 0.00064 2.04360 A15 2.11629 0.00012 0.00065 -0.00057 0.00007 2.11636 A16 2.09672 -0.00001 0.00027 -0.00027 0.00000 2.09672 A17 2.05881 0.00005 -0.00030 0.00067 0.00036 2.05917 A18 2.12766 -0.00004 0.00002 -0.00040 -0.00039 2.12726 A19 2.14854 -0.00050 -0.00604 0.00112 -0.00487 2.14367 A20 2.28397 0.00013 -0.00244 0.00210 -0.00034 2.28363 A21 1.73568 -0.00125 0.00129 -0.00215 -0.00083 1.73486 A22 2.12676 0.00051 -0.00034 0.00058 0.00023 2.12699 A23 2.15515 -0.00044 -0.00048 0.00007 -0.00040 2.15474 A24 1.71454 0.00001 -0.00634 -0.00056 -0.00693 1.70762 A25 1.43922 0.00068 0.00507 -0.00438 0.00069 1.43991 A26 1.98111 0.00006 0.00082 0.00088 0.00167 1.98278 A27 2.14520 0.00031 0.00110 0.00225 0.00334 2.14855 A28 2.12150 -0.00001 0.00086 -0.00062 0.00024 2.12173 A29 1.96393 -0.00012 0.00129 0.00029 0.00157 1.96550 D1 0.01045 0.00008 0.00428 -0.00050 0.00377 0.01422 D2 -3.13658 0.00005 0.00648 -0.00110 0.00537 -3.13121 D3 -3.13252 0.00001 0.00196 -0.00212 -0.00016 -3.13267 D4 0.00365 -0.00002 0.00416 -0.00272 0.00144 0.00509 D5 -0.00349 0.00007 0.00127 -0.00012 0.00116 -0.00233 D6 3.13628 -0.00012 -0.00031 -0.00407 -0.00437 3.13190 D7 3.13943 0.00014 0.00350 0.00144 0.00494 -3.13882 D8 -0.00399 -0.00005 0.00192 -0.00251 -0.00059 -0.00458 D9 0.00854 -0.00022 -0.00620 -0.00026 -0.00645 0.00209 D10 -3.01649 -0.00012 -0.00324 0.00277 -0.00048 -3.01697 D11 -3.12785 -0.00019 -0.00831 0.00032 -0.00798 -3.13583 D12 0.13030 -0.00009 -0.00535 0.00335 -0.00201 0.12829 D13 -0.03321 0.00020 0.00279 0.00155 0.00435 -0.02886 D14 -3.04584 0.00039 0.00636 0.00335 0.00972 -3.03612 D15 2.99029 0.00017 -0.00007 -0.00159 -0.00165 2.98863 D16 -0.02234 0.00036 0.00350 0.00021 0.00372 -0.01862 D17 -2.80429 0.00002 -0.00333 0.00241 -0.00092 -2.80521 D18 -0.03110 0.00061 0.00834 0.00896 0.01730 -0.01380 D19 0.45876 0.00009 -0.00030 0.00557 0.00526 0.46403 D20 -3.05122 0.00068 0.01136 0.01212 0.02348 -3.02775 D21 0.04141 -0.00007 0.00252 -0.00224 0.00028 0.04170 D22 -3.11805 0.00015 0.00370 0.00157 0.00527 -3.11278 D23 3.05431 -0.00037 -0.00133 -0.00378 -0.00510 3.04921 D24 -0.10516 -0.00015 -0.00015 0.00003 -0.00011 -0.10527 D25 1.06611 0.00029 0.00098 0.00031 0.00131 1.06743 D26 2.91484 -0.00038 -0.00602 -0.00167 -0.00768 2.90715 D27 -0.45526 0.00034 -0.00591 0.00699 0.00108 -0.45418 D28 -1.94351 0.00049 0.00471 0.00198 0.00672 -1.93679 D29 -0.09479 -0.00018 -0.00229 0.00000 -0.00228 -0.09706 D30 2.81830 0.00054 -0.00218 0.00867 0.00649 2.82479 D31 -0.02303 -0.00007 -0.00468 0.00153 -0.00315 -0.02617 D32 3.12047 0.00014 -0.00303 0.00563 0.00261 3.12307 D33 3.13718 -0.00030 -0.00589 -0.00246 -0.00834 3.12884 D34 -0.00251 -0.00009 -0.00424 0.00165 -0.00259 -0.00510 D35 1.76120 0.00037 -0.01198 0.00026 -0.01172 1.74949 D36 -0.70534 0.00066 0.01068 -0.00257 0.00813 -0.69721 D37 -2.87619 0.00048 0.01256 -0.00239 0.01018 -2.86600 D38 1.43838 0.00035 0.01074 -0.00288 0.00784 1.44623 Item Value Threshold Converged? Maximum Force 0.001230 0.000450 NO RMS Force 0.000362 0.000300 NO Maximum Displacement 0.069064 0.001800 NO RMS Displacement 0.010683 0.001200 NO Predicted change in Energy=-3.729274D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.018806 -0.885347 0.183618 2 6 0 1.870669 -1.465130 -0.242294 3 6 0 0.737258 -0.668396 -0.702934 4 6 0 0.883859 0.780108 -0.691792 5 6 0 2.129245 1.343520 -0.190908 6 6 0 3.154856 0.554949 0.212773 7 1 0 3.867323 -1.481385 0.519571 8 1 0 1.754427 -2.548026 -0.259171 9 1 0 2.207572 2.430855 -0.165476 10 1 0 4.093018 0.971673 0.571630 11 8 0 -1.430097 1.058734 0.469014 12 16 0 -1.583562 -0.322048 0.907824 13 8 0 -1.037818 -1.008818 2.029433 14 6 0 -0.181992 1.597231 -0.993569 15 1 0 -0.163535 2.661547 -0.787835 16 1 0 -1.012517 1.290221 -1.621882 17 6 0 -0.464462 -1.269028 -0.991018 18 1 0 -1.224074 -0.805568 -1.605682 19 1 0 -0.599613 -2.336754 -0.898208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354905 0.000000 3 C 2.457337 1.459998 0.000000 4 C 2.845713 2.493379 1.455946 0.000000 5 C 2.428875 2.820995 2.499520 1.455783 0.000000 6 C 1.447002 2.436584 2.860048 2.454865 1.355242 7 H 1.090003 2.137132 3.457279 3.934821 3.392017 8 H 2.135232 1.089248 2.182789 3.467207 3.910150 9 H 3.431788 3.911279 3.472181 2.180410 1.090450 10 H 2.180140 3.396956 3.946576 3.454220 2.139191 11 O 4.863501 4.215555 3.008964 2.603746 3.631186 12 S 4.692927 3.815903 2.846173 3.140331 4.215004 13 O 4.458529 3.718637 3.276067 3.781292 4.526996 14 C 4.218301 3.762430 2.462225 1.376516 2.459766 15 H 4.863278 4.633040 3.450674 2.155474 2.711155 16 H 4.923869 4.219950 2.782509 2.172906 3.452708 17 C 3.695962 2.460057 1.374003 2.471127 3.767346 18 H 4.605430 3.445473 2.163467 2.791584 4.226690 19 H 4.045971 2.700416 2.146806 3.458053 4.635877 6 7 8 9 10 6 C 0.000000 7 H 2.179080 0.000000 8 H 3.436916 2.491685 0.000000 9 H 2.135285 4.304612 5.000338 0.000000 10 H 1.087467 2.463968 4.306683 2.495485 0.000000 11 O 4.619659 5.875153 4.866226 3.939280 5.524754 12 S 4.868760 5.586318 4.178399 4.806573 5.831835 13 O 4.829507 5.153971 3.924729 5.213592 5.689729 14 C 3.698130 5.307016 4.633811 2.662833 4.595310 15 H 4.055945 5.926299 5.576532 2.462255 4.777245 16 H 4.612329 6.006701 4.923931 3.713642 5.565919 17 C 4.227940 4.592531 2.663626 4.637933 5.313496 18 H 4.932830 5.558395 3.704149 4.932020 6.014211 19 H 4.867470 4.763956 2.448368 5.580975 5.926795 11 12 13 14 15 11 O 0.000000 12 S 1.456936 0.000000 13 O 2.619840 1.423902 0.000000 14 C 1.996721 3.043571 4.081969 0.000000 15 H 2.398512 3.713970 4.708816 1.084175 0.000000 16 H 2.144715 3.053672 4.314895 1.085727 1.815748 17 C 2.912493 2.398907 3.085381 2.880145 3.947311 18 H 2.796860 2.584711 3.645554 2.689620 3.716786 19 H 3.753444 2.879053 3.244460 3.957239 5.018502 16 17 18 19 16 H 0.000000 17 C 2.692231 0.000000 18 H 2.106501 1.081488 0.000000 19 H 3.721443 1.080240 1.798612 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 -2.557387 -1.102316 -0.264194 2 6 0 -1.493589 -1.388685 0.524535 3 6 0 -0.515739 -0.367730 0.889305 4 6 0 -0.724747 0.978529 0.375805 5 6 0 -1.867696 1.215192 -0.494231 6 6 0 -2.752038 0.231710 -0.789835 7 1 0 -3.291270 -1.863444 -0.529162 8 1 0 -1.332570 -2.391726 0.917526 9 1 0 -1.990103 2.223915 -0.889928 10 1 0 -3.616416 0.408528 -1.425579 11 8 0 1.760870 1.131937 -0.384240 12 16 0 2.064658 -0.290998 -0.309178 13 8 0 1.790486 -1.351007 -1.219512 14 6 0 0.218280 1.961373 0.574586 15 1 0 0.192072 2.898372 0.029810 16 1 0 0.917597 1.960757 1.405103 17 6 0 0.629395 -0.711131 1.566525 18 1 0 1.226014 0.002694 2.117992 19 1 0 0.830439 -1.732226 1.856119 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6547668 0.8088361 0.6953524 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 341.3050819166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\XylyleneSO2 Optimisation Freeze Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002168 -0.001484 0.001357 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505304245888E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9999 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 0.000064276 0.000205152 -0.000011051 2 6 0.000052752 -0.000064529 0.000022150 3 6 0.000627168 0.000456404 0.000174520 4 6 0.000085255 -0.000269673 -0.000020972 5 6 -0.000018477 0.000166454 -0.000040744 6 6 -0.000048460 -0.000207043 0.000049481 7 1 -0.000021680 -0.000020241 -0.000031140 8 1 0.000023485 -0.000010178 0.000055973 9 1 0.000026076 -0.000070046 -0.000003342 10 1 -0.000034654 0.000019138 -0.000025693 11 8 0.000458017 0.000551400 -0.000671815 12 16 0.003042782 -0.002627505 -0.004850985 13 8 -0.000117351 -0.000041211 0.000209573 14 6 -0.000584534 -0.000115164 0.000596534 15 1 0.000014800 0.000013775 0.000064944 16 1 0.000034556 -0.000063296 -0.000064461 17 6 -0.003703255 0.002436846 0.004611924 18 1 0.000019223 -0.000042602 0.000081024 19 1 0.000080021 -0.000317681 -0.000145921 ------------------------------------------------------------------- Cartesian Forces: Max 0.004850985 RMS 0.001209323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005776662 RMS 0.000651371 Search for a local minimum. Step number 12 out of a maximum of 97 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 6 8 7 9 10 11 12 DE= -3.34D-05 DEPred=-3.73D-05 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 4.45D-02 DXNew= 1.7558D+00 1.3355D-01 Trust test= 8.97D-01 RLast= 4.45D-02 DXMaxT set to 1.04D+00 ITU= 1 0 1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00495 0.01339 0.01504 0.01729 0.01812 Eigenvalues --- 0.02091 0.02104 0.02116 0.02119 0.02135 Eigenvalues --- 0.02553 0.03730 0.04213 0.04899 0.07826 Eigenvalues --- 0.10535 0.11916 0.12369 0.15326 0.15924 Eigenvalues --- 0.15998 0.16000 0.16049 0.16176 0.20439 Eigenvalues --- 0.21996 0.22351 0.23153 0.24333 0.28267 Eigenvalues --- 0.31706 0.32550 0.32866 0.32948 0.34021 Eigenvalues --- 0.34842 0.34897 0.34983 0.34998 0.36921 Eigenvalues --- 0.37656 0.40531 0.42718 0.44049 0.45820 Eigenvalues --- 0.47944 0.50251 0.62484 0.883521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-4.18956365D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.63516 0.17415 0.16801 0.02268 Iteration 1 RMS(Cart)= 0.00288390 RMS(Int)= 0.00000965 Iteration 2 RMS(Cart)= 0.00000944 RMS(Int)= 0.00000303 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000303 Iteration 1 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56040 0.00003 -0.00017 0.00048 0.00031 2.56071 R2 2.73444 -0.00013 -0.00011 -0.00033 -0.00044 2.73400 R3 2.05981 -0.00002 0.00002 -0.00003 0.00000 2.05980 R4 2.75900 0.00010 0.00007 -0.00004 0.00003 2.75902 R5 2.05838 0.00001 -0.00010 0.00014 0.00005 2.05843 R6 2.75134 -0.00022 0.00056 -0.00129 -0.00072 2.75062 R7 2.59649 0.00089 0.00113 0.00048 0.00161 2.59810 R8 2.75103 -0.00004 -0.00034 0.00024 -0.00010 2.75093 R9 2.60124 -0.00009 0.00005 0.00067 0.00072 2.60196 R10 2.56104 -0.00001 -0.00030 0.00067 0.00036 2.56140 R11 2.06065 -0.00007 -0.00013 0.00001 -0.00012 2.06053 R12 2.05501 -0.00003 0.00001 -0.00005 -0.00004 2.05497 R13 2.75321 0.00032 0.00062 0.00015 0.00077 2.75398 R14 3.77326 -0.00102 0.00000 0.00000 0.00000 3.77326 R15 2.69079 0.00014 0.00019 -0.00002 0.00017 2.69096 R16 4.53328 -0.00578 0.00000 0.00000 0.00000 4.53328 R17 2.04879 0.00003 0.00016 -0.00008 0.00008 2.04888 R18 2.05173 0.00003 0.00000 0.00008 0.00008 2.05180 R19 2.04372 -0.00008 0.00063 -0.00117 -0.00055 2.04317 R20 2.04136 0.00029 0.00011 0.00062 0.00073 2.04208 A1 2.10824 0.00003 0.00008 -0.00007 0.00001 2.10825 A2 2.12064 -0.00005 0.00020 -0.00054 -0.00035 2.12029 A3 2.05430 0.00002 -0.00028 0.00061 0.00033 2.05463 A4 2.12175 -0.00006 -0.00012 0.00003 -0.00009 2.12167 A5 2.11849 -0.00001 0.00012 -0.00042 -0.00030 2.11819 A6 2.04293 0.00007 0.00000 0.00038 0.00039 2.04332 A7 2.05143 -0.00004 -0.00008 0.00003 -0.00004 2.05138 A8 2.10200 0.00017 0.00034 -0.00012 0.00022 2.10222 A9 2.12301 -0.00013 -0.00018 0.00000 -0.00018 2.12283 A10 2.06441 0.00013 -0.00006 0.00042 0.00036 2.06476 A11 2.10707 -0.00035 -0.00074 0.00099 0.00025 2.10732 A12 2.10377 0.00021 0.00085 -0.00128 -0.00044 2.10333 A13 2.12315 -0.00010 0.00001 -0.00029 -0.00027 2.12288 A14 2.04360 0.00008 -0.00031 0.00076 0.00044 2.04404 A15 2.11636 0.00002 0.00028 -0.00045 -0.00017 2.11619 A16 2.09672 0.00004 0.00012 -0.00010 0.00003 2.09675 A17 2.05917 0.00002 -0.00027 0.00057 0.00030 2.05948 A18 2.12726 -0.00005 0.00015 -0.00048 -0.00033 2.12693 A19 2.14367 -0.00054 -0.00091 0.00043 -0.00047 2.14320 A20 2.28363 0.00008 -0.00098 0.00039 -0.00059 2.28304 A21 1.73486 -0.00043 0.00090 0.00035 0.00126 1.73612 A22 2.12699 0.00012 -0.00020 0.00013 -0.00006 2.12693 A23 2.15474 -0.00015 -0.00014 -0.00050 -0.00063 2.15411 A24 1.70762 0.00030 -0.00044 -0.00122 -0.00167 1.70595 A25 1.43991 0.00004 0.00207 -0.00139 0.00068 1.44058 A26 1.98278 0.00005 -0.00020 0.00083 0.00062 1.98340 A27 2.14855 0.00007 -0.00084 0.00137 0.00053 2.14908 A28 2.12173 -0.00012 0.00019 -0.00147 -0.00127 2.12046 A29 1.96550 0.00001 0.00003 -0.00061 -0.00058 1.96491 D1 0.01422 0.00003 0.00056 0.00017 0.00073 0.01495 D2 -3.13121 0.00007 0.00106 0.00065 0.00170 -3.12951 D3 -3.13267 0.00000 0.00086 -0.00096 -0.00010 -3.13277 D4 0.00509 0.00004 0.00136 -0.00048 0.00087 0.00596 D5 -0.00233 -0.00004 0.00018 -0.00071 -0.00053 -0.00286 D6 3.13190 -0.00002 0.00133 -0.00195 -0.00062 3.13129 D7 -3.13882 -0.00001 -0.00011 0.00038 0.00027 -3.13855 D8 -0.00458 0.00001 0.00104 -0.00086 0.00018 -0.00440 D9 0.00209 0.00002 -0.00053 -0.00004 -0.00057 0.00151 D10 -3.01697 0.00007 -0.00130 0.00073 -0.00057 -3.01754 D11 -3.13583 -0.00001 -0.00101 -0.00050 -0.00151 -3.13733 D12 0.12829 0.00004 -0.00178 0.00028 -0.00150 0.12679 D13 -0.02886 -0.00007 -0.00019 0.00040 0.00021 -0.02865 D14 -3.03612 -0.00006 -0.00066 -0.00051 -0.00117 -3.03728 D15 2.98863 -0.00010 0.00063 -0.00039 0.00024 2.98887 D16 -0.01862 -0.00009 0.00016 -0.00130 -0.00114 -0.01976 D17 -2.80521 -0.00006 -0.00109 -0.00113 -0.00222 -2.80743 D18 -0.01380 -0.00020 -0.00321 -0.00383 -0.00703 -0.02083 D19 0.46403 -0.00001 -0.00191 -0.00032 -0.00223 0.46179 D20 -3.02775 -0.00015 -0.00402 -0.00302 -0.00704 -3.03479 D21 0.04170 0.00007 0.00093 -0.00096 -0.00004 0.04166 D22 -3.11278 0.00003 -0.00015 0.00042 0.00027 -3.11252 D23 3.04921 0.00001 0.00127 0.00013 0.00139 3.05061 D24 -0.10527 -0.00002 0.00019 0.00151 0.00170 -0.10357 D25 1.06743 -0.00028 0.00019 -0.00117 -0.00098 1.06644 D26 2.90715 -0.00017 0.00021 -0.00239 -0.00218 2.90498 D27 -0.45418 -0.00004 -0.00288 0.00034 -0.00254 -0.45672 D28 -1.93679 -0.00027 -0.00022 -0.00224 -0.00246 -1.93925 D29 -0.09706 -0.00015 -0.00020 -0.00346 -0.00365 -0.10072 D30 2.82479 -0.00002 -0.00328 -0.00073 -0.00401 2.82078 D31 -0.02617 -0.00001 -0.00094 0.00112 0.00018 -0.02599 D32 3.12307 -0.00003 -0.00213 0.00241 0.00027 3.12335 D33 3.12884 0.00003 0.00019 -0.00033 -0.00014 3.12870 D34 -0.00510 0.00000 -0.00101 0.00096 -0.00005 -0.00515 D35 1.74949 0.00040 0.00060 0.00133 0.00194 1.75142 D36 -0.69721 0.00016 0.00017 0.00637 0.00654 -0.69067 D37 -2.86600 0.00006 0.00025 0.00649 0.00675 -2.85926 D38 1.44623 0.00004 0.00024 0.00568 0.00591 1.45214 Item Value Threshold Converged? Maximum Force 0.000875 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.012562 0.001800 NO RMS Displacement 0.002884 0.001200 NO Predicted change in Energy=-4.880635D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.019715 -0.885486 0.182491 2 6 0 1.871251 -1.465441 -0.242829 3 6 0 0.737532 -0.668692 -0.702727 4 6 0 0.883847 0.779449 -0.690822 5 6 0 2.129156 1.343246 -0.190329 6 6 0 3.155297 0.554604 0.212509 7 1 0 3.868269 -1.481764 0.517919 8 1 0 1.755095 -2.548386 -0.258748 9 1 0 2.207293 2.430509 -0.164036 10 1 0 4.093295 0.971695 0.571298 11 8 0 -1.433865 1.058152 0.465974 12 16 0 -1.582962 -0.322389 0.908385 13 8 0 -1.039965 -1.002171 2.035686 14 6 0 -0.181964 1.597036 -0.993218 15 1 0 -0.164317 2.660944 -0.785079 16 1 0 -1.010573 1.290556 -1.624383 17 6 0 -0.465005 -1.269522 -0.991053 18 1 0 -1.225716 -0.805440 -1.603370 19 1 0 -0.597021 -2.338560 -0.904576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355069 0.000000 3 C 2.457432 1.460012 0.000000 4 C 2.845455 2.493029 1.455563 0.000000 5 C 2.428855 2.820992 2.499413 1.455731 0.000000 6 C 1.446770 2.436532 2.860018 2.454801 1.355434 7 H 1.090001 2.137073 3.457250 3.934579 3.392169 8 H 2.135226 1.089273 2.183072 3.467023 3.910167 9 H 3.431609 3.911210 3.472094 2.180599 1.090385 10 H 2.180107 3.397045 3.946538 3.454050 2.139151 11 O 4.867491 4.218379 3.010452 2.605311 3.634162 12 S 4.693467 3.816209 2.846102 3.139531 4.214419 13 O 4.464185 3.725779 3.281708 3.782733 4.527632 14 C 4.218525 3.762651 2.462393 1.376897 2.459739 15 H 4.863272 4.632993 3.450592 2.155819 2.711102 16 H 4.923736 4.220086 2.782800 2.172923 3.452128 17 C 3.697020 2.460958 1.374853 2.471401 3.767942 18 H 4.606452 3.446431 2.164301 2.791931 4.227139 19 H 4.046469 2.700484 2.147145 3.458416 4.636581 6 7 8 9 10 6 C 0.000000 7 H 2.179083 0.000000 8 H 3.436743 2.491264 0.000000 9 H 2.135303 4.304624 5.000285 0.000000 10 H 1.087444 2.464335 4.306637 2.495167 0.000000 11 O 4.623659 5.879328 4.868450 3.941867 5.528840 12 S 4.868722 5.586817 4.178503 4.805681 5.831653 13 O 4.831951 5.159882 3.932883 5.212174 5.691304 14 C 3.698345 5.307252 4.634238 2.662850 4.595280 15 H 4.056068 5.926346 5.576584 2.462382 4.777089 16 H 4.611971 6.006523 4.924567 3.713054 5.565263 17 C 4.228781 4.593398 2.664696 4.638466 5.314329 18 H 4.933601 5.559314 3.705551 4.932404 6.014921 19 H 4.868076 4.764074 2.448177 5.581809 5.927483 11 12 13 14 15 11 O 0.000000 12 S 1.457344 0.000000 13 O 2.619939 1.423992 0.000000 14 C 1.996721 3.043531 4.082438 0.000000 15 H 2.397045 3.712229 4.705516 1.084220 0.000000 16 H 2.145409 3.056818 4.318977 1.085768 1.816189 17 C 2.911990 2.398907 3.092443 2.880498 3.947328 18 H 2.792577 2.582611 3.649101 2.689534 3.716448 19 H 3.757176 2.885109 3.259950 3.958414 5.019616 16 17 18 19 16 H 0.000000 17 C 2.693094 0.000000 18 H 2.107114 1.081197 0.000000 19 H 3.722853 1.080624 1.798341 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 -2.559323 -1.101004 -0.263803 2 6 0 -1.495691 -1.387920 0.525234 3 6 0 -0.517002 -0.367542 0.889423 4 6 0 -0.724484 0.978036 0.374610 5 6 0 -1.866822 1.215435 -0.495941 6 6 0 -2.752256 0.232464 -0.790855 7 1 0 -3.293629 -1.861900 -0.528256 8 1 0 -1.335366 -2.391220 0.917918 9 1 0 -1.988054 2.223717 -0.892940 10 1 0 -3.616041 0.409860 -1.427204 11 8 0 1.764509 1.131373 -0.379742 12 16 0 2.063874 -0.293087 -0.308006 13 8 0 1.793121 -1.348280 -1.225074 14 6 0 0.218817 1.961056 0.573860 15 1 0 0.194763 2.896752 0.026659 16 1 0 0.915185 1.961627 1.406905 17 6 0 0.628306 -0.711300 1.567893 18 1 0 1.226553 0.002415 2.117165 19 1 0 0.824300 -1.731959 1.863850 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6543857 0.8079630 0.6951293 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 341.2496285412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\XylyleneSO2 Optimisation Freeze Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000128 0.000208 0.000227 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505643616373E-02 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9999 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 -0.000086087 0.000059014 -0.000002016 2 6 0.000032252 -0.000014144 0.000026244 3 6 -0.000042270 0.000027998 0.000036677 4 6 -0.000072159 0.000071673 -0.000050353 5 6 0.000048110 -0.000001114 0.000092822 6 6 -0.000129982 -0.000017315 -0.000029139 7 1 -0.000003325 -0.000005206 -0.000035604 8 1 0.000016481 0.000021000 -0.000003075 9 1 0.000007702 -0.000051609 -0.000015882 10 1 -0.000010530 0.000007409 -0.000029946 11 8 0.000700370 0.000325112 -0.000737873 12 16 0.002872442 -0.002486086 -0.004826634 13 8 -0.000036770 -0.000025872 -0.000021740 14 6 -0.000563941 -0.000299449 0.000740132 15 1 0.000038785 -0.000009017 -0.000008671 16 1 0.000005200 -0.000053610 0.000010980 17 6 -0.002750656 0.002486806 0.004782502 18 1 -0.000008338 0.000028188 -0.000003974 19 1 -0.000017283 -0.000063777 0.000075553 ------------------------------------------------------------------- Cartesian Forces: Max 0.004826634 RMS 0.001158716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005948381 RMS 0.000660761 Search for a local minimum. Step number 13 out of a maximum of 97 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 6 8 7 9 10 11 12 13 DE= -3.39D-06 DEPred=-4.88D-06 R= 6.95D-01 TightC=F SS= 1.41D+00 RLast= 1.78D-02 DXNew= 1.7558D+00 5.3413D-02 Trust test= 6.95D-01 RLast= 1.78D-02 DXMaxT set to 1.04D+00 ITU= 1 1 0 1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00676 0.01328 0.01517 0.01770 0.01796 Eigenvalues --- 0.02082 0.02102 0.02113 0.02119 0.02200 Eigenvalues --- 0.02566 0.03906 0.04262 0.04885 0.07542 Eigenvalues --- 0.10301 0.11623 0.12845 0.15114 0.15914 Eigenvalues --- 0.15991 0.16001 0.16021 0.16157 0.20614 Eigenvalues --- 0.21981 0.22178 0.22967 0.24302 0.28040 Eigenvalues --- 0.31432 0.32276 0.32752 0.32888 0.33821 Eigenvalues --- 0.34772 0.34893 0.34984 0.34988 0.36602 Eigenvalues --- 0.38363 0.40450 0.42677 0.43934 0.45856 Eigenvalues --- 0.47661 0.51341 0.63871 0.883641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.57763068D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75207 0.20193 0.02440 0.00112 0.02048 Iteration 1 RMS(Cart)= 0.00179063 RMS(Int)= 0.00000343 Iteration 2 RMS(Cart)= 0.00000386 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56071 -0.00009 -0.00005 -0.00011 -0.00016 2.56055 R2 2.73400 -0.00004 0.00008 -0.00024 -0.00016 2.73384 R3 2.05980 -0.00001 0.00001 -0.00004 -0.00003 2.05977 R4 2.75902 -0.00005 -0.00002 -0.00002 -0.00004 2.75898 R5 2.05843 -0.00002 -0.00003 -0.00002 -0.00005 2.05838 R6 2.75062 -0.00014 0.00027 -0.00042 -0.00015 2.75046 R7 2.59810 -0.00007 -0.00029 0.00043 0.00013 2.59823 R8 2.75093 -0.00007 -0.00005 -0.00008 -0.00013 2.75080 R9 2.60196 -0.00028 -0.00008 -0.00062 -0.00070 2.60125 R10 2.56140 -0.00014 -0.00006 -0.00019 -0.00026 2.56114 R11 2.06053 -0.00005 0.00000 -0.00015 -0.00015 2.06038 R12 2.05497 -0.00002 0.00002 -0.00007 -0.00005 2.05492 R13 2.75398 0.00011 0.00008 0.00014 0.00022 2.75420 R14 3.77326 -0.00116 0.00000 0.00000 0.00000 3.77326 R15 2.69096 -0.00002 0.00003 -0.00001 0.00002 2.69098 R16 4.53328 -0.00595 0.00000 0.00000 0.00000 4.53328 R17 2.04888 -0.00001 0.00004 -0.00006 -0.00002 2.04886 R18 2.05180 0.00000 -0.00002 0.00002 0.00000 2.05181 R19 2.04317 0.00002 0.00022 -0.00025 -0.00003 2.04313 R20 2.04208 0.00007 -0.00012 0.00043 0.00032 2.04240 A1 2.10825 0.00003 0.00002 0.00009 0.00011 2.10836 A2 2.12029 -0.00003 0.00010 -0.00027 -0.00017 2.12012 A3 2.05463 0.00000 -0.00012 0.00018 0.00006 2.05469 A4 2.12167 -0.00007 -0.00002 -0.00015 -0.00017 2.12149 A5 2.11819 0.00002 0.00010 -0.00012 -0.00002 2.11818 A6 2.04332 0.00005 -0.00008 0.00027 0.00019 2.04351 A7 2.05138 0.00002 0.00002 -0.00005 -0.00003 2.05135 A8 2.10222 0.00009 -0.00003 0.00010 0.00007 2.10229 A9 2.12283 -0.00011 0.00000 0.00004 0.00004 2.12287 A10 2.06476 0.00005 -0.00007 0.00025 0.00018 2.06495 A11 2.10732 -0.00023 -0.00025 -0.00007 -0.00032 2.10701 A12 2.10333 0.00017 0.00028 -0.00024 0.00004 2.10336 A13 2.12288 -0.00006 0.00003 -0.00026 -0.00023 2.12265 A14 2.04404 0.00004 -0.00015 0.00032 0.00017 2.04422 A15 2.11619 0.00003 0.00011 -0.00006 0.00005 2.11624 A16 2.09675 0.00003 0.00002 0.00010 0.00012 2.09687 A17 2.05948 0.00000 -0.00012 0.00019 0.00007 2.05954 A18 2.12693 -0.00003 0.00010 -0.00028 -0.00018 2.12675 A19 2.14320 -0.00051 -0.00016 0.00025 0.00009 2.14329 A20 2.28304 0.00012 -0.00006 0.00054 0.00048 2.28351 A21 1.73612 -0.00049 -0.00014 -0.00058 -0.00072 1.73540 A22 2.12693 0.00000 0.00002 0.00010 0.00012 2.12705 A23 2.15411 0.00000 0.00006 -0.00051 -0.00045 2.15366 A24 1.70595 0.00039 0.00006 -0.00023 -0.00017 1.70578 A25 1.44058 0.00001 0.00028 -0.00004 0.00024 1.44083 A26 1.98340 0.00003 -0.00012 0.00060 0.00048 1.98388 A27 2.14908 -0.00001 -0.00031 0.00043 0.00012 2.14920 A28 2.12046 0.00000 0.00027 -0.00031 -0.00004 2.12042 A29 1.96491 0.00003 0.00021 0.00014 0.00034 1.96526 D1 0.01495 0.00003 0.00003 0.00050 0.00053 0.01548 D2 -3.12951 0.00003 0.00001 -0.00025 -0.00025 -3.12975 D3 -3.13277 0.00002 0.00012 0.00102 0.00114 -3.13163 D4 0.00596 0.00003 0.00009 0.00027 0.00036 0.00632 D5 -0.00286 -0.00002 0.00022 -0.00031 -0.00009 -0.00294 D6 3.13129 -0.00001 0.00020 0.00023 0.00043 3.13172 D7 -3.13855 -0.00001 0.00014 -0.00081 -0.00067 -3.13922 D8 -0.00440 0.00000 0.00011 -0.00027 -0.00016 -0.00456 D9 0.00151 0.00001 -0.00020 -0.00023 -0.00043 0.00108 D10 -3.01754 0.00008 -0.00014 -0.00104 -0.00118 -3.01872 D11 -3.13733 0.00000 -0.00018 0.00049 0.00031 -3.13702 D12 0.12679 0.00007 -0.00012 -0.00032 -0.00043 0.12636 D13 -0.02865 -0.00006 0.00014 -0.00022 -0.00008 -0.02874 D14 -3.03728 0.00000 0.00043 0.00028 0.00071 -3.03657 D15 2.98887 -0.00011 0.00007 0.00060 0.00067 2.98954 D16 -0.01976 -0.00006 0.00036 0.00111 0.00147 -0.01829 D17 -2.80743 -0.00004 0.00037 0.00010 0.00047 -2.80697 D18 -0.02083 0.00003 0.00102 0.00101 0.00203 -0.01880 D19 0.46179 0.00003 0.00044 -0.00074 -0.00031 0.46149 D20 -3.03479 0.00009 0.00108 0.00017 0.00126 -3.03353 D21 0.04166 0.00007 0.00011 0.00040 0.00052 0.04217 D22 -3.11252 0.00003 0.00013 -0.00029 -0.00016 -3.11268 D23 3.05061 -0.00002 -0.00022 -0.00009 -0.00031 3.05030 D24 -0.10357 -0.00006 -0.00021 -0.00078 -0.00099 -0.10455 D25 1.06644 -0.00032 0.00050 0.00027 0.00077 1.06721 D26 2.90498 -0.00018 0.00048 -0.00038 0.00011 2.90508 D27 -0.45672 -0.00002 0.00024 0.00077 0.00101 -0.45571 D28 -1.93925 -0.00026 0.00083 0.00075 0.00158 -1.93767 D29 -0.10072 -0.00011 0.00081 0.00010 0.00091 -0.09980 D30 2.82078 0.00005 0.00057 0.00124 0.00181 2.82259 D31 -0.02599 -0.00004 -0.00029 -0.00015 -0.00044 -0.02643 D32 3.12335 -0.00005 -0.00027 -0.00071 -0.00098 3.12237 D33 3.12870 0.00001 -0.00031 0.00058 0.00026 3.12897 D34 -0.00515 0.00000 -0.00029 0.00001 -0.00027 -0.00542 D35 1.75142 0.00002 0.00077 0.00356 0.00433 1.75575 D36 -0.69067 -0.00010 -0.00277 -0.00298 -0.00575 -0.69642 D37 -2.85926 -0.00008 -0.00276 -0.00286 -0.00562 -2.86488 D38 1.45214 -0.00007 -0.00266 -0.00348 -0.00614 1.44600 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.008469 0.001800 NO RMS Displacement 0.001790 0.001200 NO Predicted change in Energy=-8.776924D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.019628 -0.885000 0.182704 2 6 0 1.871041 -1.465070 -0.241857 3 6 0 0.737564 -0.668308 -0.702259 4 6 0 0.884257 0.779719 -0.691106 5 6 0 2.129486 1.343671 -0.190788 6 6 0 3.155437 0.555001 0.212024 7 1 0 3.868378 -1.481311 0.517519 8 1 0 1.754929 -2.548001 -0.257410 9 1 0 2.207954 2.430848 -0.165219 10 1 0 4.093740 0.972155 0.569853 11 8 0 -1.430887 1.058878 0.468492 12 16 0 -1.584081 -0.322354 0.907722 13 8 0 -1.044283 -1.006652 2.033839 14 6 0 -0.181496 1.596875 -0.993177 15 1 0 -0.163843 2.660913 -0.785760 16 1 0 -1.010734 1.289272 -1.622971 17 6 0 -0.464936 -1.269064 -0.991227 18 1 0 -1.225207 -0.805176 -1.604208 19 1 0 -0.597584 -2.338056 -0.903077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354986 0.000000 3 C 2.457220 1.459989 0.000000 4 C 2.845108 2.492919 1.455481 0.000000 5 C 2.428749 2.821068 2.499422 1.455663 0.000000 6 C 1.446688 2.436466 2.859810 2.454466 1.355299 7 H 1.089984 2.136884 3.456997 3.934210 3.392045 8 H 2.135120 1.089249 2.183155 3.466970 3.910223 9 H 3.431430 3.911210 3.472065 2.180587 1.090305 10 H 2.180052 3.396959 3.946304 3.453670 2.138900 11 O 4.864917 4.216353 3.009320 2.604321 3.632081 12 S 4.694290 3.816438 2.846359 3.140622 4.215797 13 O 4.467311 3.726667 3.282634 3.786253 4.532746 14 C 4.217770 3.762033 2.461779 1.376524 2.459385 15 H 4.862705 4.632527 3.450104 2.155542 2.710806 16 H 4.922574 4.218827 2.781434 2.172328 3.451824 17 C 3.697000 2.461049 1.374924 2.471418 3.768039 18 H 4.606305 3.446477 2.164419 2.792039 4.227205 19 H 4.046544 2.700634 2.147325 3.458512 4.636743 6 7 8 9 10 6 C 0.000000 7 H 2.179031 0.000000 8 H 3.436628 2.490985 0.000000 9 H 2.135144 4.304431 5.000267 0.000000 10 H 1.087415 2.464350 4.306495 2.494856 0.000000 11 O 4.621043 5.876833 4.866820 3.940185 5.526237 12 S 4.869988 5.587911 4.178520 4.807375 5.833315 13 O 4.836881 5.163212 3.932069 5.218171 5.697211 14 C 3.697720 5.306496 4.633690 2.662799 4.594669 15 H 4.055620 5.925821 5.576165 2.462401 4.776672 16 H 4.611219 6.005294 4.923242 3.713246 5.564593 17 C 4.228727 4.593362 2.664952 4.638533 5.314280 18 H 4.933439 5.559090 3.705740 4.932457 6.014702 19 H 4.868100 4.764128 2.448526 5.581929 5.927524 11 12 13 14 15 11 O 0.000000 12 S 1.457461 0.000000 13 O 2.620341 1.424003 0.000000 14 C 1.996721 3.043699 4.084798 0.000000 15 H 2.396886 3.712794 4.709176 1.084210 0.000000 16 H 2.145653 3.054582 4.317945 1.085770 1.816466 17 C 2.912586 2.398907 3.091202 2.879921 3.946846 18 H 2.795190 2.582963 3.648110 2.689338 3.716197 19 H 3.756961 2.883613 3.255403 3.957894 5.019122 16 17 18 19 16 H 0.000000 17 C 2.691111 0.000000 18 H 2.105483 1.081179 0.000000 19 H 3.721082 1.080791 1.798671 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 -2.558373 -1.102899 -0.264650 2 6 0 -1.494151 -1.389442 0.523583 3 6 0 -0.516789 -0.368119 0.888591 4 6 0 -0.726123 0.977562 0.375025 5 6 0 -1.868690 1.214423 -0.495258 6 6 0 -2.752990 0.230713 -0.790491 7 1 0 -3.292259 -1.864260 -0.528856 8 1 0 -1.332801 -2.392858 0.915483 9 1 0 -1.991389 2.222864 -0.891183 10 1 0 -3.617468 0.407862 -1.425919 11 8 0 1.760727 1.132921 -0.382555 12 16 0 2.064882 -0.290475 -0.307531 13 8 0 1.798227 -1.349076 -1.221886 14 6 0 0.216252 1.960904 0.574489 15 1 0 0.191103 2.897158 0.028314 16 1 0 0.913596 1.960382 1.406720 17 6 0 0.628710 -0.710776 1.567439 18 1 0 1.225721 0.003267 2.117592 19 1 0 0.826670 -1.731781 1.861499 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6548235 0.8078517 0.6948021 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 341.2492227631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\XylyleneSO2 Optimisation Freeze Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 0.000094 -0.000518 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505714200085E-02 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9999 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 0.000012195 0.000006871 0.000008706 2 6 -0.000031160 -0.000044309 -0.000021805 3 6 -0.000123162 -0.000142239 -0.000045155 4 6 0.000107533 -0.000069309 0.000060497 5 6 0.000041824 0.000042733 0.000002293 6 6 0.000018536 -0.000018078 0.000008904 7 1 0.000011001 -0.000005426 0.000000707 8 1 -0.000005662 0.000008609 0.000006372 9 1 -0.000006051 -0.000007287 -0.000003931 10 1 0.000013675 0.000003259 0.000009341 11 8 0.000579444 0.000185286 -0.000693858 12 16 0.002953324 -0.002360939 -0.004830071 13 8 -0.000048912 0.000003425 -0.000026190 14 6 -0.000821056 -0.000089510 0.000681847 15 1 0.000017903 0.000005632 -0.000026930 16 1 -0.000016295 0.000013706 -0.000025463 17 6 -0.002726231 0.002440669 0.004898662 18 1 0.000007442 0.000017749 -0.000009506 19 1 0.000015649 0.000009159 0.000005579 ------------------------------------------------------------------- Cartesian Forces: Max 0.004898662 RMS 0.001162896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005910562 RMS 0.000656162 Search for a local minimum. Step number 14 out of a maximum of 97 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 6 8 7 9 10 11 12 13 14 DE= -7.06D-07 DEPred=-8.78D-07 R= 8.04D-01 Trust test= 8.04D-01 RLast= 1.22D-02 DXMaxT set to 1.04D+00 ITU= 0 1 1 0 1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00673 0.01326 0.01516 0.01770 0.01802 Eigenvalues --- 0.02065 0.02099 0.02110 0.02119 0.02186 Eigenvalues --- 0.02553 0.03894 0.04320 0.04884 0.06923 Eigenvalues --- 0.10299 0.11614 0.12764 0.15161 0.15917 Eigenvalues --- 0.15955 0.16001 0.16009 0.16145 0.20244 Eigenvalues --- 0.21750 0.22017 0.22861 0.24465 0.27401 Eigenvalues --- 0.31943 0.32680 0.32726 0.32898 0.34604 Eigenvalues --- 0.34888 0.34973 0.34986 0.36397 0.38032 Eigenvalues --- 0.38326 0.40990 0.43767 0.44342 0.45849 Eigenvalues --- 0.51068 0.58587 0.64084 0.885191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.40206487D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81180 0.17390 0.03857 -0.00473 -0.01955 Iteration 1 RMS(Cart)= 0.00030474 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56055 0.00004 0.00004 -0.00004 -0.00001 2.56055 R2 2.73384 0.00004 0.00005 -0.00006 -0.00001 2.73383 R3 2.05977 0.00001 0.00000 0.00001 0.00002 2.05979 R4 2.75898 -0.00001 0.00000 0.00002 0.00002 2.75900 R5 2.05838 -0.00001 0.00002 -0.00004 -0.00002 2.05836 R6 2.75046 0.00001 -0.00001 0.00015 0.00014 2.75060 R7 2.59823 -0.00015 -0.00017 -0.00015 -0.00032 2.59791 R8 2.75080 0.00005 0.00005 0.00007 0.00013 2.75093 R9 2.60125 0.00018 0.00011 0.00043 0.00054 2.60180 R10 2.56114 0.00006 0.00007 -0.00006 0.00001 2.56115 R11 2.06038 -0.00001 0.00004 -0.00010 -0.00005 2.06032 R12 2.05492 0.00002 0.00001 0.00001 0.00002 2.05494 R13 2.75420 -0.00005 -0.00010 -0.00006 -0.00017 2.75404 R14 3.77326 -0.00114 0.00000 0.00000 0.00000 3.77326 R15 2.69098 -0.00004 -0.00002 -0.00005 -0.00007 2.69090 R16 4.53328 -0.00591 0.00000 0.00000 0.00000 4.53328 R17 2.04886 0.00000 -0.00001 0.00000 -0.00002 2.04884 R18 2.05181 0.00002 0.00000 0.00007 0.00007 2.05188 R19 2.04313 0.00001 -0.00003 0.00002 -0.00002 2.04311 R20 2.04240 -0.00001 -0.00009 0.00015 0.00006 2.04246 A1 2.10836 0.00001 -0.00003 0.00005 0.00002 2.10839 A2 2.12012 0.00000 0.00002 -0.00006 -0.00004 2.12008 A3 2.05469 -0.00001 0.00001 0.00001 0.00002 2.05470 A4 2.12149 -0.00003 0.00004 -0.00008 -0.00004 2.12146 A5 2.11818 0.00002 0.00000 0.00001 0.00001 2.11818 A6 2.04351 0.00001 -0.00004 0.00007 0.00003 2.04354 A7 2.05135 0.00004 0.00002 0.00005 0.00006 2.05142 A8 2.10229 0.00006 -0.00005 -0.00006 -0.00012 2.10218 A9 2.12287 -0.00011 0.00002 0.00003 0.00005 2.12292 A10 2.06495 0.00000 -0.00004 -0.00005 -0.00009 2.06486 A11 2.10701 -0.00021 0.00013 0.00002 0.00015 2.10716 A12 2.10336 0.00021 -0.00007 0.00001 -0.00006 2.10331 A13 2.12265 -0.00003 0.00005 -0.00006 -0.00001 2.12264 A14 2.04422 0.00001 -0.00002 0.00001 0.00000 2.04421 A15 2.11624 0.00002 -0.00003 0.00005 0.00001 2.11625 A16 2.09687 0.00001 -0.00003 0.00008 0.00005 2.09691 A17 2.05954 -0.00001 0.00000 -0.00001 0.00000 2.05954 A18 2.12675 0.00000 0.00003 -0.00007 -0.00004 2.12671 A19 2.14329 -0.00059 0.00012 -0.00004 0.00008 2.14337 A20 2.28351 0.00007 0.00001 0.00042 0.00044 2.28395 A21 1.73540 -0.00050 0.00004 -0.00026 -0.00022 1.73519 A22 2.12705 0.00003 0.00000 -0.00006 -0.00006 2.12698 A23 2.15366 0.00001 0.00010 -0.00008 0.00002 2.15368 A24 1.70578 0.00040 0.00015 0.00022 0.00037 1.70615 A25 1.44083 0.00002 -0.00025 0.00025 0.00001 1.44083 A26 1.98388 -0.00002 -0.00009 0.00011 0.00002 1.98390 A27 2.14920 -0.00002 0.00000 0.00000 0.00000 2.14920 A28 2.12042 -0.00001 -0.00001 -0.00010 -0.00011 2.12031 A29 1.96526 0.00002 -0.00007 0.00018 0.00011 1.96537 D1 0.01548 0.00002 -0.00019 0.00025 0.00005 0.01553 D2 -3.12975 0.00005 -0.00011 0.00016 0.00004 -3.12971 D3 -3.13163 0.00000 -0.00030 0.00054 0.00024 -3.13140 D4 0.00632 0.00002 -0.00022 0.00045 0.00023 0.00655 D5 -0.00294 -0.00002 0.00000 -0.00009 -0.00009 -0.00303 D6 3.13172 -0.00002 -0.00017 0.00024 0.00007 3.13179 D7 -3.13922 0.00001 0.00010 -0.00036 -0.00026 -3.13948 D8 -0.00456 0.00000 -0.00007 -0.00004 -0.00011 -0.00467 D9 0.00108 0.00001 0.00019 -0.00020 -0.00001 0.00107 D10 -3.01872 0.00009 0.00035 -0.00034 0.00001 -3.01871 D11 -3.13702 -0.00001 0.00011 -0.00012 -0.00001 -3.13703 D12 0.12636 0.00007 0.00027 -0.00026 0.00001 0.12637 D13 -0.02874 -0.00005 0.00001 0.00000 0.00001 -0.02873 D14 -3.03657 -0.00001 -0.00014 0.00010 -0.00004 -3.03661 D15 2.98954 -0.00012 -0.00017 0.00014 -0.00002 2.98952 D16 -0.01829 -0.00008 -0.00032 0.00024 -0.00008 -0.01837 D17 -2.80697 -0.00003 0.00006 -0.00006 0.00000 -2.80697 D18 -0.01880 -0.00004 -0.00022 0.00025 0.00003 -0.01877 D19 0.46149 0.00004 0.00023 -0.00021 0.00002 0.46151 D20 -3.03353 0.00003 -0.00004 0.00009 0.00005 -3.03348 D21 0.04217 0.00005 -0.00020 0.00015 -0.00005 0.04213 D22 -3.11268 0.00004 0.00000 -0.00020 -0.00020 -3.11288 D23 3.05030 -0.00002 -0.00003 0.00005 0.00002 3.05032 D24 -0.10455 -0.00004 0.00017 -0.00030 -0.00013 -0.10469 D25 1.06721 -0.00033 -0.00014 0.00012 -0.00002 1.06720 D26 2.90508 -0.00017 0.00008 0.00019 0.00027 2.90535 D27 -0.45571 -0.00003 0.00012 0.00000 0.00012 -0.45559 D28 -1.93767 -0.00027 -0.00029 0.00022 -0.00007 -1.93774 D29 -0.09980 -0.00011 -0.00008 0.00029 0.00021 -0.09959 D30 2.82259 0.00002 -0.00004 0.00010 0.00006 2.82265 D31 -0.02643 -0.00002 0.00020 -0.00012 0.00008 -0.02635 D32 3.12237 -0.00002 0.00037 -0.00045 -0.00008 3.12229 D33 3.12897 0.00000 -0.00001 0.00025 0.00024 3.12921 D34 -0.00542 0.00000 0.00016 -0.00008 0.00008 -0.00534 D35 1.75575 0.00005 -0.00060 0.00156 0.00095 1.75671 D36 -0.69642 -0.00003 0.00072 -0.00077 -0.00006 -0.69647 D37 -2.86488 -0.00005 0.00066 -0.00070 -0.00004 -2.86491 D38 1.44600 0.00000 0.00079 -0.00081 -0.00002 1.44597 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.001898 0.001800 NO RMS Displacement 0.000305 0.001200 YES Predicted change in Energy=-1.856777D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.019675 -0.885042 0.182647 2 6 0 1.871092 -1.465143 -0.241875 3 6 0 0.737598 -0.668363 -0.702230 4 6 0 0.884214 0.779744 -0.691075 5 6 0 2.129530 1.343676 -0.190754 6 6 0 3.155453 0.554954 0.212041 7 1 0 3.868516 -1.481375 0.517222 8 1 0 1.755008 -2.548064 -0.257437 9 1 0 2.208089 2.430822 -0.165329 10 1 0 4.093801 0.972109 0.569784 11 8 0 -1.430867 1.058932 0.468557 12 16 0 -1.584070 -0.322255 0.907631 13 8 0 -1.045287 -1.006937 2.033953 14 6 0 -0.181683 1.597175 -0.993197 15 1 0 -0.163781 2.661230 -0.785936 16 1 0 -1.011024 1.289644 -1.622953 17 6 0 -0.464706 -1.269172 -0.991086 18 1 0 -1.225051 -0.805380 -1.604029 19 1 0 -0.597145 -2.338216 -0.902842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354983 0.000000 3 C 2.457200 1.459998 0.000000 4 C 2.845188 2.493036 1.455553 0.000000 5 C 2.428780 2.821146 2.499476 1.455730 0.000000 6 C 1.446681 2.436475 2.859793 2.454521 1.355302 7 H 1.089993 2.136866 3.456978 3.934298 3.392081 8 H 2.135111 1.089236 2.183172 3.467078 3.910288 9 H 3.431430 3.911262 3.472110 2.180621 1.090277 10 H 2.180053 3.396972 3.946297 3.453725 2.138888 11 O 4.864988 4.216468 3.009407 2.604284 3.632106 12 S 4.694337 3.816504 2.846329 3.140492 4.215756 13 O 4.468345 3.727548 3.283292 3.786948 4.533670 14 C 4.218140 3.762468 2.462194 1.376811 2.459650 15 H 4.862982 4.632890 3.450461 2.155755 2.710989 16 H 4.923006 4.219339 2.781942 2.172630 3.452129 17 C 3.696772 2.460829 1.374753 2.471367 3.767966 18 H 4.606111 3.446282 2.164257 2.791972 4.227175 19 H 4.046157 2.700246 2.147136 3.458460 4.636610 6 7 8 9 10 6 C 0.000000 7 H 2.179043 0.000000 8 H 3.436622 2.490952 0.000000 9 H 2.135132 4.304437 5.000307 0.000000 10 H 1.087426 2.464365 4.306490 2.494824 0.000000 11 O 4.621052 5.876988 4.866959 3.940291 5.526277 12 S 4.869950 5.588083 4.178642 4.807406 5.833330 13 O 4.837880 5.164400 3.932835 5.219146 5.698301 14 C 3.698013 5.306877 4.634126 2.662957 4.594930 15 H 4.055819 5.926113 5.576541 2.462520 4.776831 16 H 4.611561 6.005731 4.923776 3.713441 5.564904 17 C 4.228534 4.593130 2.664758 4.638498 5.314099 18 H 4.933298 5.558876 3.705538 4.932475 6.014576 19 H 4.867790 4.763705 2.448102 5.581844 5.927212 11 12 13 14 15 11 O 0.000000 12 S 1.457373 0.000000 13 O 2.620486 1.423965 0.000000 14 C 1.996721 3.043691 4.085444 0.000000 15 H 2.397211 3.713028 4.710019 1.084201 0.000000 16 H 2.145672 3.054580 4.318381 1.085806 1.816499 17 C 2.912746 2.398907 3.091391 2.880287 3.947240 18 H 2.795287 2.582778 3.647993 2.689611 3.716579 19 H 3.757185 2.883736 3.255441 3.958292 5.019555 16 17 18 19 16 H 0.000000 17 C 2.691702 0.000000 18 H 2.106013 1.081169 0.000000 19 H 3.721723 1.080824 1.798754 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 -2.558462 -1.102957 -0.264800 2 6 0 -1.494270 -1.389575 0.523442 3 6 0 -0.516918 -0.368255 0.888520 4 6 0 -0.726178 0.977539 0.375019 5 6 0 -1.868787 1.214409 -0.495319 6 6 0 -2.753029 0.230663 -0.790623 7 1 0 -3.292458 -1.864268 -0.528880 8 1 0 -1.332951 -2.393005 0.915283 9 1 0 -1.991601 2.222880 -0.891054 10 1 0 -3.617539 0.407861 -1.426012 11 8 0 1.760653 1.133001 -0.382476 12 16 0 2.064803 -0.290302 -0.307400 13 8 0 1.799266 -1.349160 -1.221723 14 6 0 0.216287 1.961177 0.574579 15 1 0 0.190875 2.897504 0.028559 16 1 0 0.913694 1.960678 1.406803 17 6 0 0.628386 -0.711045 1.567282 18 1 0 1.225441 0.002878 2.117524 19 1 0 0.826165 -1.732167 1.861178 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6547317 0.8077921 0.6947133 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 341.2412008048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\XylyleneSO2 Optimisation Freeze Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 0.000042 -0.000021 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505733182553E-02 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9999 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 0.000018903 -0.000003245 0.000003137 2 6 -0.000010498 -0.000018094 -0.000013319 3 6 0.000000099 0.000007162 -0.000001208 4 6 -0.000066168 0.000082371 0.000011449 5 6 -0.000019119 0.000006424 -0.000032317 6 6 0.000020327 -0.000007141 0.000000360 7 1 0.000007059 -0.000000313 0.000008029 8 1 -0.000006257 0.000003990 0.000003510 9 1 -0.000009669 0.000002787 0.000002505 10 1 0.000009134 0.000000204 0.000011789 11 8 0.000594997 0.000224684 -0.000709165 12 16 0.002914485 -0.002396749 -0.004807624 13 8 -0.000033782 0.000005461 -0.000023939 14 6 -0.000585916 -0.000305676 0.000737687 15 1 0.000019972 -0.000009736 -0.000015641 16 1 0.000016469 0.000010934 -0.000006416 17 6 -0.002862216 0.002368302 0.004846206 18 1 -0.000006184 0.000012550 -0.000016287 19 1 -0.000001635 0.000016085 0.000001247 ------------------------------------------------------------------- Cartesian Forces: Max 0.004846206 RMS 0.001158837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005907593 RMS 0.000654601 Search for a local minimum. Step number 15 out of a maximum of 97 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 6 8 7 9 10 11 12 13 14 15 DE= -1.90D-07 DEPred=-1.86D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.54D-03 DXMaxT set to 1.04D+00 ITU= 0 0 1 1 0 1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00648 0.01342 0.01516 0.01777 0.01809 Eigenvalues --- 0.02059 0.02093 0.02108 0.02119 0.02279 Eigenvalues --- 0.02617 0.03938 0.04369 0.04827 0.05460 Eigenvalues --- 0.10410 0.11604 0.12577 0.15336 0.15819 Eigenvalues --- 0.15953 0.16001 0.16008 0.16196 0.18527 Eigenvalues --- 0.21907 0.22064 0.22664 0.24393 0.26972 Eigenvalues --- 0.31724 0.32641 0.32876 0.32975 0.34696 Eigenvalues --- 0.34911 0.34971 0.35039 0.36552 0.37651 Eigenvalues --- 0.38527 0.41318 0.44076 0.45704 0.47907 Eigenvalues --- 0.51575 0.63254 0.71858 0.883521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.22005412D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03571 -0.02220 -0.01334 -0.00241 0.00225 Iteration 1 RMS(Cart)= 0.00025698 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56055 0.00004 0.00000 0.00005 0.00005 2.56060 R2 2.73383 0.00004 0.00000 0.00002 0.00002 2.73385 R3 2.05979 0.00001 0.00000 0.00003 0.00003 2.05981 R4 2.75900 0.00000 0.00000 0.00004 0.00004 2.75904 R5 2.05836 0.00000 0.00000 -0.00002 -0.00002 2.05834 R6 2.75060 -0.00008 0.00000 0.00007 0.00007 2.75067 R7 2.59791 0.00004 -0.00001 -0.00003 -0.00004 2.59787 R8 2.75093 -0.00002 0.00000 0.00003 0.00004 2.75097 R9 2.60180 -0.00018 0.00001 -0.00014 -0.00013 2.60166 R10 2.56115 0.00005 -0.00001 0.00007 0.00007 2.56122 R11 2.06032 0.00000 0.00000 -0.00002 -0.00002 2.06030 R12 2.05494 0.00001 0.00000 0.00004 0.00004 2.05497 R13 2.75404 0.00000 -0.00001 -0.00013 -0.00013 2.75390 R14 3.77326 -0.00113 0.00000 0.00000 0.00000 3.77326 R15 2.69090 -0.00003 0.00000 -0.00008 -0.00008 2.69082 R16 4.53328 -0.00591 0.00000 0.00000 0.00000 4.53328 R17 2.04884 -0.00001 0.00000 -0.00005 -0.00005 2.04879 R18 2.05188 -0.00001 0.00000 -0.00001 -0.00001 2.05187 R19 2.04311 0.00002 0.00000 0.00003 0.00003 2.04315 R20 2.04246 -0.00002 0.00000 0.00000 0.00001 2.04247 A1 2.10839 0.00000 0.00000 0.00000 0.00000 2.10839 A2 2.12008 0.00001 0.00000 0.00002 0.00001 2.12009 A3 2.05470 0.00000 0.00000 -0.00001 -0.00001 2.05469 A4 2.12146 -0.00003 0.00000 0.00000 -0.00001 2.12145 A5 2.11818 0.00002 0.00000 0.00003 0.00003 2.11821 A6 2.04354 0.00001 0.00000 -0.00002 -0.00002 2.04352 A7 2.05142 0.00002 0.00000 0.00001 0.00002 2.05143 A8 2.10218 0.00010 0.00000 -0.00004 -0.00005 2.10213 A9 2.12292 -0.00012 0.00000 0.00002 0.00002 2.12295 A10 2.06486 0.00004 0.00000 -0.00001 -0.00001 2.06485 A11 2.10716 -0.00025 0.00000 0.00005 0.00005 2.10721 A12 2.10331 0.00020 0.00000 -0.00002 -0.00002 2.10329 A13 2.12264 -0.00003 0.00000 0.00000 0.00000 2.12264 A14 2.04421 0.00001 0.00000 -0.00005 -0.00005 2.04416 A15 2.11625 0.00002 0.00000 0.00005 0.00005 2.11631 A16 2.09691 0.00000 0.00000 0.00001 0.00001 2.09693 A17 2.05954 0.00000 0.00000 -0.00002 -0.00002 2.05952 A18 2.12671 0.00001 0.00000 0.00001 0.00001 2.12672 A19 2.14337 -0.00055 0.00001 0.00014 0.00016 2.14353 A20 2.28395 0.00005 0.00002 0.00045 0.00047 2.28442 A21 1.73519 -0.00047 -0.00002 -0.00019 -0.00021 1.73498 A22 2.12698 0.00003 0.00000 -0.00010 -0.00010 2.12688 A23 2.15368 0.00000 0.00000 0.00000 0.00000 2.15368 A24 1.70615 0.00037 0.00003 0.00039 0.00042 1.70656 A25 1.44083 0.00002 0.00000 0.00012 0.00012 1.44095 A26 1.98390 -0.00001 0.00000 0.00004 0.00004 1.98394 A27 2.14920 -0.00001 -0.00001 -0.00003 -0.00004 2.14916 A28 2.12031 0.00001 -0.00001 0.00001 0.00000 2.12032 A29 1.96537 0.00000 0.00000 0.00006 0.00007 1.96543 D1 0.01553 0.00002 0.00000 -0.00008 -0.00008 0.01545 D2 -3.12971 0.00004 -0.00001 0.00010 0.00009 -3.12962 D3 -3.13140 -0.00001 0.00002 -0.00014 -0.00012 -3.13151 D4 0.00655 0.00002 0.00001 0.00004 0.00005 0.00660 D5 -0.00303 -0.00002 -0.00001 0.00000 -0.00001 -0.00304 D6 3.13179 -0.00003 0.00002 -0.00019 -0.00017 3.13162 D7 -3.13948 0.00001 -0.00003 0.00006 0.00003 -3.13946 D8 -0.00467 0.00000 0.00000 -0.00013 -0.00013 -0.00480 D9 0.00107 0.00001 0.00001 -0.00002 -0.00002 0.00105 D10 -3.01871 0.00009 -0.00001 0.00006 0.00004 -3.01867 D11 -3.13703 -0.00001 0.00002 -0.00020 -0.00018 -3.13721 D12 0.12637 0.00006 0.00000 -0.00012 -0.00012 0.12625 D13 -0.02873 -0.00005 -0.00001 0.00020 0.00019 -0.02854 D14 -3.03661 -0.00001 -0.00001 0.00005 0.00004 -3.03657 D15 2.98952 -0.00011 0.00001 0.00011 0.00012 2.98964 D16 -0.01837 -0.00007 0.00001 -0.00003 -0.00003 -0.01839 D17 -2.80697 -0.00003 0.00001 -0.00011 -0.00010 -2.80707 D18 -0.01877 -0.00003 -0.00001 0.00003 0.00001 -0.01876 D19 0.46151 0.00004 -0.00002 -0.00002 -0.00004 0.46147 D20 -3.03348 0.00004 -0.00004 0.00011 0.00008 -3.03340 D21 0.04213 0.00005 0.00000 -0.00029 -0.00029 0.04184 D22 -3.11288 0.00004 -0.00002 0.00000 -0.00002 -3.11290 D23 3.05032 -0.00002 0.00001 -0.00014 -0.00013 3.05019 D24 -0.10469 -0.00003 -0.00002 0.00015 0.00014 -0.10455 D25 1.06720 -0.00031 0.00001 0.00006 0.00007 1.06727 D26 2.90535 -0.00017 0.00003 0.00038 0.00040 2.90575 D27 -0.45559 -0.00003 0.00001 0.00004 0.00006 -0.45554 D28 -1.93774 -0.00026 0.00000 -0.00009 -0.00009 -1.93783 D29 -0.09959 -0.00011 0.00002 0.00022 0.00025 -0.09934 D30 2.82265 0.00002 0.00001 -0.00011 -0.00010 2.82255 D31 -0.02635 -0.00002 0.00000 0.00019 0.00019 -0.02615 D32 3.12229 -0.00001 -0.00002 0.00038 0.00036 3.12265 D33 3.12921 -0.00001 0.00003 -0.00011 -0.00008 3.12913 D34 -0.00534 0.00000 0.00001 0.00008 0.00008 -0.00525 D35 1.75671 0.00003 0.00012 0.00071 0.00083 1.75754 D36 -0.69647 -0.00003 -0.00010 -0.00019 -0.00029 -0.69676 D37 -2.86491 -0.00004 -0.00010 -0.00015 -0.00025 -2.86516 D38 1.44597 0.00000 -0.00010 -0.00017 -0.00027 1.44571 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001423 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-5.332247D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.355 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4467 -DE/DX = 0.0 ! ! R3 R(1,7) 1.09 -DE/DX = 0.0 ! ! R4 R(2,3) 1.46 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0892 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4556 -DE/DX = -0.0001 ! ! R7 R(3,17) 1.3748 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4557 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3768 -DE/DX = -0.0002 ! ! R10 R(5,6) 1.3553 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0903 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0874 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4574 -DE/DX = 0.0 ! ! R14 R(11,14) 1.9967 -DE/DX = -0.0011 ! ! R15 R(12,13) 1.424 -DE/DX = 0.0 ! ! R16 R(12,17) 2.3989 -DE/DX = -0.0059 ! ! R17 R(14,15) 1.0842 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0858 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0812 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0808 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8018 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.4716 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.7259 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5505 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.363 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0862 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5375 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.446 -DE/DX = 0.0001 ! ! A9 A(4,3,17) 121.6345 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 118.3079 -DE/DX = 0.0 ! ! A11 A(3,4,14) 120.7313 -DE/DX = -0.0003 ! ! A12 A(5,4,14) 120.5106 -DE/DX = 0.0002 ! ! A13 A(4,5,6) 121.6183 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.1247 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.2524 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1444 -DE/DX = 0.0 ! ! A17 A(1,6,10) 118.0029 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8516 -DE/DX = 0.0 ! ! A19 A(12,11,14) 122.8061 -DE/DX = -0.0006 ! ! A20 A(11,12,13) 130.8606 -DE/DX = 0.0 ! ! A21 A(4,14,11) 99.4189 -DE/DX = -0.0005 ! ! A22 A(4,14,15) 121.867 -DE/DX = 0.0 ! ! A23 A(4,14,16) 123.3968 -DE/DX = 0.0 ! ! A24 A(11,14,15) 97.755 -DE/DX = 0.0004 ! ! A25 A(11,14,16) 82.5535 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.6689 -DE/DX = 0.0 ! ! A27 A(3,17,18) 123.1402 -DE/DX = 0.0 ! ! A28 A(3,17,19) 121.485 -DE/DX = 0.0 ! ! A29 A(18,17,19) 112.6071 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8897 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.3191 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.4158 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.3754 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1736 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.4381 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.8792 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.2675 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0613 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -172.9596 -DE/DX = 0.0001 ! ! D11 D(8,2,3,4) -179.7384 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 7.2406 -DE/DX = 0.0001 ! ! D13 D(2,3,4,5) -1.6459 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -173.9852 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 171.2869 -DE/DX = -0.0001 ! ! D16 D(17,3,4,14) -1.0524 -DE/DX = -0.0001 ! ! D17 D(2,3,17,18) -160.8276 -DE/DX = 0.0 ! ! D18 D(2,3,17,19) -1.0755 -DE/DX = 0.0 ! ! D19 D(4,3,17,18) 26.4424 -DE/DX = 0.0 ! ! D20 D(4,3,17,19) -173.8056 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 2.4136 -DE/DX = 0.0001 ! ! D22 D(3,4,5,9) -178.3549 -DE/DX = 0.0 ! ! D23 D(14,4,5,6) 174.7704 -DE/DX = 0.0 ! ! D24 D(14,4,5,9) -5.9981 -DE/DX = 0.0 ! ! D25 D(3,4,14,11) 61.146 -DE/DX = -0.0003 ! ! D26 D(3,4,14,15) 166.4643 -DE/DX = -0.0002 ! ! D27 D(3,4,14,16) -26.1037 -DE/DX = 0.0 ! ! D28 D(5,4,14,11) -111.0244 -DE/DX = -0.0003 ! ! D29 D(5,4,14,15) -5.7061 -DE/DX = -0.0001 ! ! D30 D(5,4,14,16) 161.726 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.5096 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 178.8941 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.2905 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.3059 -DE/DX = 0.0 ! ! D35 D(14,11,12,13) 100.6519 -DE/DX = 0.0 ! ! D36 D(12,11,14,4) -39.9049 -DE/DX = 0.0 ! ! D37 D(12,11,14,15) -164.1474 -DE/DX = 0.0 ! ! D38 D(12,11,14,16) 82.8481 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.019675 -0.885042 0.182647 2 6 0 1.871092 -1.465143 -0.241875 3 6 0 0.737598 -0.668363 -0.702230 4 6 0 0.884214 0.779744 -0.691075 5 6 0 2.129530 1.343676 -0.190754 6 6 0 3.155453 0.554954 0.212041 7 1 0 3.868516 -1.481375 0.517222 8 1 0 1.755008 -2.548064 -0.257437 9 1 0 2.208089 2.430822 -0.165329 10 1 0 4.093801 0.972109 0.569784 11 8 0 -1.430867 1.058932 0.468557 12 16 0 -1.584070 -0.322255 0.907631 13 8 0 -1.045287 -1.006937 2.033953 14 6 0 -0.181683 1.597175 -0.993197 15 1 0 -0.163781 2.661230 -0.785936 16 1 0 -1.011024 1.289644 -1.622953 17 6 0 -0.464706 -1.269172 -0.991086 18 1 0 -1.225051 -0.805380 -1.604029 19 1 0 -0.597145 -2.338216 -0.902842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354983 0.000000 3 C 2.457200 1.459998 0.000000 4 C 2.845188 2.493036 1.455553 0.000000 5 C 2.428780 2.821146 2.499476 1.455730 0.000000 6 C 1.446681 2.436475 2.859793 2.454521 1.355302 7 H 1.089993 2.136866 3.456978 3.934298 3.392081 8 H 2.135111 1.089236 2.183172 3.467078 3.910288 9 H 3.431430 3.911262 3.472110 2.180621 1.090277 10 H 2.180053 3.396972 3.946297 3.453725 2.138888 11 O 4.864988 4.216468 3.009407 2.604284 3.632106 12 S 4.694337 3.816504 2.846329 3.140492 4.215756 13 O 4.468345 3.727548 3.283292 3.786948 4.533670 14 C 4.218140 3.762468 2.462194 1.376811 2.459650 15 H 4.862982 4.632890 3.450461 2.155755 2.710989 16 H 4.923006 4.219339 2.781942 2.172630 3.452129 17 C 3.696772 2.460829 1.374753 2.471367 3.767966 18 H 4.606111 3.446282 2.164257 2.791972 4.227175 19 H 4.046157 2.700246 2.147136 3.458460 4.636610 6 7 8 9 10 6 C 0.000000 7 H 2.179043 0.000000 8 H 3.436622 2.490952 0.000000 9 H 2.135132 4.304437 5.000307 0.000000 10 H 1.087426 2.464365 4.306490 2.494824 0.000000 11 O 4.621052 5.876988 4.866959 3.940291 5.526277 12 S 4.869950 5.588083 4.178642 4.807406 5.833330 13 O 4.837880 5.164400 3.932835 5.219146 5.698301 14 C 3.698013 5.306877 4.634126 2.662957 4.594930 15 H 4.055819 5.926113 5.576541 2.462520 4.776831 16 H 4.611561 6.005731 4.923776 3.713441 5.564904 17 C 4.228534 4.593130 2.664758 4.638498 5.314099 18 H 4.933298 5.558876 3.705538 4.932475 6.014576 19 H 4.867790 4.763705 2.448102 5.581844 5.927212 11 12 13 14 15 11 O 0.000000 12 S 1.457373 0.000000 13 O 2.620486 1.423965 0.000000 14 C 1.996721 3.043691 4.085444 0.000000 15 H 2.397211 3.713028 4.710019 1.084201 0.000000 16 H 2.145672 3.054580 4.318381 1.085806 1.816499 17 C 2.912746 2.398907 3.091391 2.880287 3.947240 18 H 2.795287 2.582778 3.647993 2.689611 3.716579 19 H 3.757185 2.883736 3.255441 3.958292 5.019555 16 17 18 19 16 H 0.000000 17 C 2.691702 0.000000 18 H 2.106013 1.081169 0.000000 19 H 3.721723 1.080824 1.798754 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 -2.558462 -1.102957 -0.264800 2 6 0 -1.494270 -1.389575 0.523442 3 6 0 -0.516918 -0.368255 0.888520 4 6 0 -0.726178 0.977539 0.375019 5 6 0 -1.868787 1.214409 -0.495319 6 6 0 -2.753029 0.230663 -0.790623 7 1 0 -3.292458 -1.864268 -0.528880 8 1 0 -1.332951 -2.393005 0.915283 9 1 0 -1.991601 2.222880 -0.891054 10 1 0 -3.617539 0.407861 -1.426012 11 8 0 1.760653 1.133001 -0.382476 12 16 0 2.064803 -0.290302 -0.307400 13 8 0 1.799266 -1.349160 -1.221723 14 6 0 0.216287 1.961177 0.574579 15 1 0 0.190875 2.897504 0.028559 16 1 0 0.913694 1.960678 1.406803 17 6 0 0.628386 -0.711045 1.567282 18 1 0 1.225441 0.002878 2.117524 19 1 0 0.826165 -1.732167 1.861178 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6547317 0.8077921 0.6947133 ********************************************************************** 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 -- -1.16888 -1.09739 -1.08391 -1.01325 -0.98668 Alpha occ. eigenvalues -- -0.90042 -0.84444 -0.77147 -0.75048 -0.71331 Alpha occ. eigenvalues -- -0.63111 -0.60884 -0.58877 -0.56846 -0.54598 Alpha occ. eigenvalues -- -0.53562 -0.52457 -0.51714 -0.50979 -0.49446 Alpha occ. eigenvalues -- -0.47787 -0.45361 -0.44428 -0.43187 -0.42726 Alpha occ. eigenvalues -- -0.39677 -0.37436 -0.34300 -0.30766 Alpha virt. eigenvalues -- -0.03029 -0.01411 0.01948 0.03305 0.04593 Alpha virt. eigenvalues -- 0.09468 0.10271 0.14438 0.14608 0.16305 Alpha virt. eigenvalues -- 0.17255 0.18413 0.18867 0.19556 0.20813 Alpha virt. eigenvalues -- 0.20995 0.21193 0.21600 0.21709 0.22555 Alpha virt. eigenvalues -- 0.22804 0.22949 0.23685 0.27895 0.28876 Alpha virt. eigenvalues -- 0.29428 0.30050 0.33049 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.056850 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.246593 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.800979 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.173648 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069574 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.217311 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858878 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839347 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858976 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846967 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.631300 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.819180 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.607688 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.068326 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.854289 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853521 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.538485 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829998 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.828089 Mulliken charges: 1 1 C -0.056850 2 C -0.246593 3 C 0.199021 4 C -0.173648 5 C -0.069574 6 C -0.217311 7 H 0.141122 8 H 0.160653 9 H 0.141024 10 H 0.153033 11 O -0.631300 12 S 1.180820 13 O -0.607688 14 C -0.068326 15 H 0.145711 16 H 0.146479 17 C -0.538485 18 H 0.170002 19 H 0.171911 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084272 2 C -0.085940 3 C 0.199021 4 C -0.173648 5 C 0.071450 6 C -0.064278 11 O -0.631300 12 S 1.180820 13 O -0.607688 14 C 0.223864 17 C -0.196572 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0188 Y= 1.5194 Z= 2.2709 Tot= 2.7324 N-N= 3.412412008048D+02 E-N=-6.110693047084D+02 KE=-3.439995804032D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RPM6|ZDO|C8H8O2S1|SL7514|03-Mar-20 17|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,3.0196750929,-0.8850421141,0.1826472 707|C,1.8710923779,-1.4651428278,-0.2418751381|C,0.7375983281,-0.66836 28042,-0.7022300033|C,0.8842142663,0.7797442361,-0.6910746388|C,2.1295 297503,1.3436761611,-0.1907537026|C,3.1554527216,0.5549535247,0.212040 7803|H,3.8685163106,-1.481374519,0.5172221459|H,1.7550082014,-2.548063 8163,-0.2574372721|H,2.2080888152,2.4308219846,-0.1653293263|H,4.09380 08616,0.9721085027,0.5697844978|O,-1.4308671891,1.0589315994,0.4685568 836|S,-1.5840698894,-0.3222554664,0.9076314678|O,-1.0452868893,-1.0069 370096,2.0339527459|C,-0.1816826545,1.5971751192,-0.9931974501|H,-0.16 3780718,2.6612302166,-0.7859361148|H,-1.0110239802,1.2896438826,-1.622 9527401|C,-0.4647064636,-1.269172294,-0.9910860579|H,-1.2250513719,-0. 8053800785,-1.6040292497|H,-0.5971445097,-2.3382157869,-0.9028419382|| Version=EM64W-G09RevD.01|State=1-A|HF=-0.0050573|RMSD=3.227e-009|RMSF= 1.159e-003|Dipole=-0.2316081,0.2689322,-1.0147222|PG=C01 [X(C8H8O2S1)] ||@ "I COULD HAVE DONE IT IN A MUCH MORE COMPLICATED WAY" SAID THE RED QUEEN, IMMENSELY PROUD. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 03 14:18:45 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\XylyleneSO2 Optimisation Freeze Endo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.0196750929,-0.8850421141,0.1826472707 C,0,1.8710923779,-1.4651428278,-0.2418751381 C,0,0.7375983281,-0.6683628042,-0.7022300033 C,0,0.8842142663,0.7797442361,-0.6910746388 C,0,2.1295297503,1.3436761611,-0.1907537026 C,0,3.1554527216,0.5549535247,0.2120407803 H,0,3.8685163106,-1.481374519,0.5172221459 H,0,1.7550082014,-2.5480638163,-0.2574372721 H,0,2.2080888152,2.4308219846,-0.1653293263 H,0,4.0938008616,0.9721085027,0.5697844978 O,0,-1.4308671891,1.0589315994,0.4685568836 S,0,-1.5840698894,-0.3222554664,0.9076314678 O,0,-1.0452868893,-1.0069370096,2.0339527459 C,0,-0.1816826545,1.5971751192,-0.9931974501 H,0,-0.163780718,2.6612302166,-0.7859361148 H,0,-1.0110239802,1.2896438826,-1.6229527401 C,0,-0.4647064636,-1.269172294,-0.9910860579 H,0,-1.2250513719,-0.8053800785,-1.6040292497 H,0,-0.5971445097,-2.3382157869,-0.9028419382 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.355 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4467 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.46 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4556 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3748 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4557 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3768 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3553 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4574 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.9967 frozen, calculate D2E/DX2 analyt! ! R15 R(12,13) 1.424 calculate D2E/DX2 analytically ! ! R16 R(12,17) 2.3989 frozen, calculate D2E/DX2 analyt! ! R17 R(14,15) 1.0842 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0858 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0812 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0808 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8018 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.4716 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.7259 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5505 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.363 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0862 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5375 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.446 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 121.6345 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.3079 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 120.7313 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.5106 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6183 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.1247 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.2524 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1444 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 118.0029 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.8516 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 122.8061 calculate D2E/DX2 analytically ! ! A20 A(11,12,13) 130.8606 calculate D2E/DX2 analytically ! ! A21 A(4,14,11) 99.4189 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 121.867 calculate D2E/DX2 analytically ! ! A23 A(4,14,16) 123.3968 calculate D2E/DX2 analytically ! ! A24 A(11,14,15) 97.755 calculate D2E/DX2 analytically ! ! A25 A(11,14,16) 82.5535 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.6689 calculate D2E/DX2 analytically ! ! A27 A(3,17,18) 123.1402 calculate D2E/DX2 analytically ! ! A28 A(3,17,19) 121.485 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 112.6071 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8897 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.3191 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.4158 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.3754 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1736 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.4381 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.8792 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.2675 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0613 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -172.9596 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.7384 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 7.2406 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.6459 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -173.9852 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 171.2869 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) -1.0524 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,18) -160.8276 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,19) -1.0755 calculate D2E/DX2 analytically ! ! D19 D(4,3,17,18) 26.4424 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,19) -173.8056 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 2.4136 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -178.3549 calculate D2E/DX2 analytically ! ! D23 D(14,4,5,6) 174.7704 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,9) -5.9981 calculate D2E/DX2 analytically ! ! D25 D(3,4,14,11) 61.146 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,15) 166.4643 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,16) -26.1037 calculate D2E/DX2 analytically ! ! D28 D(5,4,14,11) -111.0244 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) -5.7061 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,16) 161.726 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.5096 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 178.8941 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.2905 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.3059 calculate D2E/DX2 analytically ! ! D35 D(14,11,12,13) 100.6519 calculate D2E/DX2 analytically ! ! D36 D(12,11,14,4) -39.9049 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,15) -164.1474 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,16) 82.8481 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 3.019675 -0.885042 0.182647 2 6 0 1.871092 -1.465143 -0.241875 3 6 0 0.737598 -0.668363 -0.702230 4 6 0 0.884214 0.779744 -0.691075 5 6 0 2.129530 1.343676 -0.190754 6 6 0 3.155453 0.554954 0.212041 7 1 0 3.868516 -1.481375 0.517222 8 1 0 1.755008 -2.548064 -0.257437 9 1 0 2.208089 2.430822 -0.165329 10 1 0 4.093801 0.972109 0.569784 11 8 0 -1.430867 1.058932 0.468557 12 16 0 -1.584070 -0.322255 0.907631 13 8 0 -1.045287 -1.006937 2.033953 14 6 0 -0.181683 1.597175 -0.993197 15 1 0 -0.163781 2.661230 -0.785936 16 1 0 -1.011024 1.289644 -1.622953 17 6 0 -0.464706 -1.269172 -0.991086 18 1 0 -1.225051 -0.805380 -1.604029 19 1 0 -0.597145 -2.338216 -0.902842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354983 0.000000 3 C 2.457200 1.459998 0.000000 4 C 2.845188 2.493036 1.455553 0.000000 5 C 2.428780 2.821146 2.499476 1.455730 0.000000 6 C 1.446681 2.436475 2.859793 2.454521 1.355302 7 H 1.089993 2.136866 3.456978 3.934298 3.392081 8 H 2.135111 1.089236 2.183172 3.467078 3.910288 9 H 3.431430 3.911262 3.472110 2.180621 1.090277 10 H 2.180053 3.396972 3.946297 3.453725 2.138888 11 O 4.864988 4.216468 3.009407 2.604284 3.632106 12 S 4.694337 3.816504 2.846329 3.140492 4.215756 13 O 4.468345 3.727548 3.283292 3.786948 4.533670 14 C 4.218140 3.762468 2.462194 1.376811 2.459650 15 H 4.862982 4.632890 3.450461 2.155755 2.710989 16 H 4.923006 4.219339 2.781942 2.172630 3.452129 17 C 3.696772 2.460829 1.374753 2.471367 3.767966 18 H 4.606111 3.446282 2.164257 2.791972 4.227175 19 H 4.046157 2.700246 2.147136 3.458460 4.636610 6 7 8 9 10 6 C 0.000000 7 H 2.179043 0.000000 8 H 3.436622 2.490952 0.000000 9 H 2.135132 4.304437 5.000307 0.000000 10 H 1.087426 2.464365 4.306490 2.494824 0.000000 11 O 4.621052 5.876988 4.866959 3.940291 5.526277 12 S 4.869950 5.588083 4.178642 4.807406 5.833330 13 O 4.837880 5.164400 3.932835 5.219146 5.698301 14 C 3.698013 5.306877 4.634126 2.662957 4.594930 15 H 4.055819 5.926113 5.576541 2.462520 4.776831 16 H 4.611561 6.005731 4.923776 3.713441 5.564904 17 C 4.228534 4.593130 2.664758 4.638498 5.314099 18 H 4.933298 5.558876 3.705538 4.932475 6.014576 19 H 4.867790 4.763705 2.448102 5.581844 5.927212 11 12 13 14 15 11 O 0.000000 12 S 1.457373 0.000000 13 O 2.620486 1.423965 0.000000 14 C 1.996721 3.043691 4.085444 0.000000 15 H 2.397211 3.713028 4.710019 1.084201 0.000000 16 H 2.145672 3.054580 4.318381 1.085806 1.816499 17 C 2.912746 2.398907 3.091391 2.880287 3.947240 18 H 2.795287 2.582778 3.647993 2.689611 3.716579 19 H 3.757185 2.883736 3.255441 3.958292 5.019555 16 17 18 19 16 H 0.000000 17 C 2.691702 0.000000 18 H 2.106013 1.081169 0.000000 19 H 3.721723 1.080824 1.798754 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 -2.558462 -1.102957 -0.264800 2 6 0 -1.494270 -1.389575 0.523442 3 6 0 -0.516918 -0.368255 0.888520 4 6 0 -0.726178 0.977539 0.375019 5 6 0 -1.868787 1.214409 -0.495319 6 6 0 -2.753029 0.230663 -0.790623 7 1 0 -3.292458 -1.864268 -0.528880 8 1 0 -1.332951 -2.393005 0.915283 9 1 0 -1.991601 2.222880 -0.891054 10 1 0 -3.617539 0.407861 -1.426012 11 8 0 1.760653 1.133001 -0.382476 12 16 0 2.064803 -0.290302 -0.307400 13 8 0 1.799266 -1.349160 -1.221723 14 6 0 0.216287 1.961177 0.574579 15 1 0 0.190875 2.897504 0.028559 16 1 0 0.913694 1.960678 1.406803 17 6 0 0.628386 -0.711045 1.567282 18 1 0 1.225441 0.002878 2.117524 19 1 0 0.826165 -1.732167 1.861178 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6547317 0.8077921 0.6947133 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 341.2412008048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\XylyleneSO2 Optimisation Freeze Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505733183081E-02 A.U. after 2 cycles NFock= 1 Conv=0.57D-09 -V/T= 0.9999 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=3.00D-01 Max=4.89D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.57D-02 Max=8.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.63D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.02D-03 Max=8.79D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.51D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.47D-04 Max=3.76D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.28D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=4.52D-05 Max=5.22D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.44D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.54D-06 Max=2.80D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=6.63D-07 Max=4.97D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.34D-07 Max=8.25D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.47D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.56 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 -- -1.16888 -1.09739 -1.08391 -1.01325 -0.98668 Alpha occ. eigenvalues -- -0.90042 -0.84444 -0.77147 -0.75048 -0.71331 Alpha occ. eigenvalues -- -0.63111 -0.60884 -0.58877 -0.56846 -0.54598 Alpha occ. eigenvalues -- -0.53562 -0.52457 -0.51714 -0.50979 -0.49446 Alpha occ. eigenvalues -- -0.47787 -0.45361 -0.44428 -0.43187 -0.42726 Alpha occ. eigenvalues -- -0.39677 -0.37436 -0.34300 -0.30766 Alpha virt. eigenvalues -- -0.03029 -0.01411 0.01948 0.03305 0.04593 Alpha virt. eigenvalues -- 0.09468 0.10271 0.14438 0.14608 0.16305 Alpha virt. eigenvalues -- 0.17255 0.18413 0.18867 0.19556 0.20813 Alpha virt. eigenvalues -- 0.20995 0.21193 0.21600 0.21709 0.22555 Alpha virt. eigenvalues -- 0.22804 0.22949 0.23685 0.27895 0.28876 Alpha virt. eigenvalues -- 0.29428 0.30050 0.33049 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.056850 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.246593 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.800979 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.173648 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069574 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.217311 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858878 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839347 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858976 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846967 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.631300 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.819180 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.607688 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.068326 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.854289 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853521 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.538485 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829998 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.828089 Mulliken charges: 1 1 C -0.056850 2 C -0.246593 3 C 0.199021 4 C -0.173648 5 C -0.069574 6 C -0.217311 7 H 0.141122 8 H 0.160653 9 H 0.141024 10 H 0.153033 11 O -0.631300 12 S 1.180820 13 O -0.607688 14 C -0.068326 15 H 0.145711 16 H 0.146479 17 C -0.538485 18 H 0.170002 19 H 0.171911 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084272 2 C -0.085940 3 C 0.199021 4 C -0.173648 5 C 0.071450 6 C -0.064278 11 O -0.631300 12 S 1.180820 13 O -0.607688 14 C 0.223864 17 C -0.196572 APT charges: 1 1 C 0.100553 2 C -0.379394 3 C 0.434662 4 C -0.449233 5 C 0.032324 6 C -0.415102 7 H 0.170130 8 H 0.181011 9 H 0.157147 10 H 0.194778 11 O -0.564429 12 S 1.111751 13 O -0.588454 14 C 0.128205 15 H 0.179763 16 H 0.124689 17 C -0.821471 18 H 0.183014 19 H 0.220015 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.270683 2 C -0.198382 3 C 0.434662 4 C -0.449233 5 C 0.189471 6 C -0.220324 11 O -0.564429 12 S 1.111751 13 O -0.588454 14 C 0.432657 17 C -0.418442 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0188 Y= 1.5194 Z= 2.2709 Tot= 2.7324 N-N= 3.412412008048D+02 E-N=-6.110693047102D+02 KE=-3.439995804082D+01 Exact polarizability: 131.538 1.887 123.789 16.571 -3.328 64.350 Approx polarizability: 100.768 4.377 122.557 17.960 2.124 54.466 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 --- -421.7376 -0.1436 -0.0434 -0.0100 4.5634 18.1940 Low frequencies --- 23.2453 65.9869 84.7181 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 51.5560295 14.6571061 44.8161805 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 -- -421.7376 65.8668 84.6392 Red. masses -- 8.0984 7.7598 5.1284 Frc consts -- 0.8487 0.0198 0.0216 IR Inten -- 31.6426 1.7456 0.1580 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.13 -0.07 -0.02 -0.20 0.04 0.20 2 6 -0.02 -0.03 -0.02 0.04 0.00 0.13 -0.20 0.02 0.18 3 6 0.01 -0.02 0.07 0.03 0.02 0.10 -0.06 -0.04 0.00 4 6 -0.01 0.08 0.05 0.06 -0.01 0.02 0.01 -0.06 -0.08 5 6 -0.04 0.00 -0.03 0.16 -0.08 -0.14 0.07 -0.08 -0.16 6 6 0.00 0.01 -0.02 0.21 -0.12 -0.18 -0.04 -0.02 -0.02 7 1 0.00 -0.01 -0.02 0.15 -0.08 -0.02 -0.32 0.10 0.36 8 1 -0.01 -0.03 -0.01 -0.02 0.04 0.27 -0.31 0.06 0.33 9 1 -0.03 0.00 -0.04 0.21 -0.12 -0.24 0.20 -0.12 -0.32 10 1 0.00 -0.03 -0.03 0.30 -0.18 -0.32 0.00 -0.02 -0.07 11 8 0.31 -0.12 -0.17 0.08 0.03 0.14 0.08 0.03 0.12 12 16 0.09 0.00 -0.13 -0.10 -0.02 -0.03 0.07 0.02 -0.01 13 8 0.03 -0.04 -0.02 -0.44 0.16 -0.14 0.17 0.14 -0.17 14 6 -0.36 0.18 0.25 0.02 0.02 0.06 0.00 -0.06 -0.02 15 1 -0.37 0.22 0.34 0.05 0.01 0.04 0.04 -0.07 -0.04 16 1 0.10 -0.04 -0.15 -0.04 0.05 0.11 -0.09 -0.04 0.05 17 6 -0.24 -0.01 0.27 0.03 0.04 0.11 -0.05 -0.08 -0.04 18 1 0.06 0.01 -0.09 0.07 0.06 0.04 0.01 -0.10 -0.09 19 1 -0.17 0.00 0.26 0.02 0.06 0.16 -0.09 -0.08 -0.02 4 5 6 A A A Frequencies -- 123.8713 175.1348 214.9754 Red. masses -- 6.8335 8.7227 4.7041 Frc consts -- 0.0618 0.1576 0.1281 IR Inten -- 3.7013 1.8177 32.0064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.04 0.14 -0.04 -0.08 0.01 -0.02 -0.07 2 6 0.09 -0.03 -0.15 0.07 0.07 0.05 0.00 -0.06 -0.07 3 6 0.04 0.02 -0.14 -0.03 0.14 0.10 -0.05 -0.05 0.08 4 6 -0.02 0.01 -0.15 -0.08 0.11 0.06 0.08 -0.08 -0.04 5 6 -0.15 -0.01 0.02 -0.12 0.05 0.09 0.03 -0.01 0.05 6 6 -0.20 -0.01 0.17 0.02 -0.04 -0.02 -0.04 0.04 0.09 7 1 -0.03 -0.07 0.08 0.27 -0.13 -0.20 0.06 -0.02 -0.19 8 1 0.23 -0.06 -0.28 0.11 0.09 0.09 0.03 -0.09 -0.17 9 1 -0.24 0.00 0.05 -0.24 0.07 0.18 0.03 0.01 0.11 10 1 -0.34 0.00 0.36 0.02 -0.10 -0.04 -0.11 0.12 0.22 11 8 0.29 -0.02 0.18 -0.07 -0.16 0.16 0.00 0.05 -0.08 12 16 0.10 -0.07 0.11 -0.10 -0.18 0.03 0.00 0.06 -0.02 13 8 -0.21 0.11 -0.04 0.29 0.07 -0.38 0.00 0.10 -0.05 14 6 -0.06 0.04 -0.17 -0.03 0.10 -0.08 0.19 -0.14 -0.18 15 1 -0.06 0.00 -0.23 0.00 0.03 -0.21 0.21 -0.18 -0.27 16 1 -0.06 0.09 -0.17 -0.03 0.19 -0.08 0.11 -0.05 -0.11 17 6 0.02 0.08 -0.08 -0.02 0.17 0.10 -0.21 -0.02 0.33 18 1 -0.07 0.12 -0.03 0.00 0.21 0.03 -0.17 0.02 0.22 19 1 0.03 0.09 -0.03 -0.04 0.19 0.21 -0.25 0.02 0.45 7 8 9 A A A Frequencies -- 246.9778 291.0229 306.0682 Red. masses -- 4.0514 12.6057 9.1036 Frc consts -- 0.1456 0.6290 0.5025 IR Inten -- 2.4482 91.7846 31.5818 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.13 0.03 -0.04 -0.06 -0.03 0.06 0.03 2 6 -0.15 0.04 0.16 -0.01 0.01 0.01 0.04 0.01 -0.07 3 6 -0.10 0.02 0.10 -0.05 0.05 0.02 0.00 0.01 0.00 4 6 -0.09 0.01 0.10 -0.03 0.01 -0.06 -0.08 -0.01 -0.01 5 6 -0.14 0.04 0.17 -0.06 0.00 0.01 0.01 0.02 -0.10 6 6 0.03 -0.04 -0.11 -0.05 -0.02 0.02 -0.05 0.04 -0.01 7 1 0.14 -0.09 -0.29 0.11 -0.08 -0.14 -0.05 0.06 0.08 8 1 -0.28 0.10 0.34 0.02 0.03 0.03 0.09 -0.02 -0.18 9 1 -0.28 0.10 0.38 -0.13 0.02 0.07 0.11 -0.01 -0.20 10 1 0.12 -0.06 -0.24 -0.11 -0.01 0.11 -0.05 0.02 -0.01 11 8 0.07 0.00 -0.05 0.06 0.09 0.55 -0.41 -0.17 0.04 12 16 0.14 0.01 -0.01 0.01 0.08 -0.36 0.33 -0.05 -0.04 13 8 -0.07 0.03 0.02 0.05 -0.33 0.17 -0.15 0.05 -0.05 14 6 0.04 -0.05 -0.11 0.08 -0.05 -0.03 -0.03 -0.07 0.13 15 1 0.06 -0.11 -0.22 0.21 -0.09 -0.11 0.08 -0.02 0.20 16 1 0.08 0.00 -0.15 -0.21 0.02 0.22 -0.15 -0.17 0.23 17 6 0.00 -0.04 -0.09 -0.06 0.11 0.05 -0.01 0.19 0.11 18 1 0.05 -0.08 -0.09 0.05 0.18 -0.17 -0.07 0.34 -0.03 19 1 0.02 -0.06 -0.18 -0.03 0.15 0.15 0.05 0.27 0.31 10 11 12 A A A Frequencies -- 353.1891 421.6278 438.6129 Red. masses -- 2.7902 2.6770 2.5383 Frc consts -- 0.2051 0.2804 0.2877 IR Inten -- 17.6987 4.1687 6.3982 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.02 0.06 -0.10 -0.01 -0.10 -0.01 0.15 2 6 0.04 0.03 -0.02 0.04 0.06 0.05 0.08 -0.02 -0.12 3 6 0.06 0.01 0.04 -0.05 0.16 -0.03 -0.01 0.05 -0.06 4 6 0.04 0.01 0.03 0.01 0.14 -0.09 -0.06 0.09 0.10 5 6 0.05 -0.01 0.00 -0.04 -0.01 -0.08 -0.07 0.01 0.08 6 6 0.02 0.02 0.01 -0.04 -0.08 0.09 0.09 -0.08 -0.11 7 1 0.02 0.02 0.03 0.19 -0.19 -0.10 -0.30 0.08 0.48 8 1 0.05 0.01 -0.06 0.14 0.10 0.12 0.21 -0.04 -0.22 9 1 0.07 -0.02 -0.03 -0.12 -0.05 -0.16 -0.12 0.00 0.07 10 1 0.02 0.03 0.02 -0.14 -0.11 0.21 0.31 -0.19 -0.44 11 8 -0.11 -0.03 0.07 -0.02 -0.01 -0.02 0.02 0.01 0.01 12 16 0.04 0.01 -0.01 0.02 0.00 0.01 0.01 0.00 -0.01 13 8 -0.03 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 14 6 -0.10 0.17 -0.16 0.12 0.01 0.09 0.09 -0.01 -0.03 15 1 -0.25 0.05 -0.38 0.32 0.10 0.25 0.15 -0.02 -0.04 16 1 -0.06 0.46 -0.20 0.03 -0.24 0.18 0.12 -0.05 -0.04 17 6 -0.02 -0.23 0.04 -0.12 -0.11 -0.05 -0.08 -0.01 0.03 18 1 0.11 -0.42 0.12 0.05 -0.35 0.07 -0.12 -0.07 0.14 19 1 -0.18 -0.32 -0.15 -0.35 -0.21 -0.21 -0.10 -0.04 -0.08 13 14 15 A A A Frequencies -- 450.8784 494.4277 559.1256 Red. masses -- 2.8994 4.8914 6.7492 Frc consts -- 0.3473 0.7045 1.2431 IR Inten -- 9.6813 1.3606 1.7973 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.10 0.17 0.05 -0.23 -0.07 -0.15 2 6 0.02 -0.02 -0.08 0.14 0.15 0.01 -0.10 0.31 -0.14 3 6 -0.15 0.05 0.20 0.14 0.04 0.15 0.15 0.06 0.05 4 6 -0.11 0.05 0.20 -0.17 -0.08 -0.05 0.15 0.03 0.07 5 6 0.10 -0.06 -0.10 -0.16 0.03 -0.11 0.01 -0.34 0.11 6 6 -0.05 0.01 0.07 -0.16 0.05 -0.14 -0.23 -0.10 -0.12 7 1 0.08 -0.06 -0.18 0.17 0.06 0.16 -0.10 -0.23 -0.01 8 1 0.23 -0.12 -0.40 0.10 0.09 -0.11 -0.13 0.31 -0.07 9 1 0.35 -0.17 -0.46 -0.04 0.05 -0.09 0.00 -0.31 0.12 10 1 -0.04 0.04 0.07 -0.15 -0.11 -0.18 -0.16 0.15 -0.11 11 8 0.06 0.01 -0.03 0.05 0.02 -0.01 0.00 0.01 -0.01 12 16 0.01 0.00 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 13 8 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 14 6 0.01 -0.02 -0.02 -0.07 -0.22 -0.01 0.11 0.11 0.08 15 1 0.10 -0.14 -0.23 0.12 -0.17 0.07 0.05 0.12 0.11 16 1 -0.01 0.10 0.00 -0.14 -0.39 0.06 0.13 0.12 0.07 17 6 0.02 0.04 -0.08 0.13 -0.11 0.12 0.13 0.02 0.10 18 1 -0.01 0.01 -0.01 0.25 -0.31 0.22 0.13 0.02 0.10 19 1 0.15 0.01 -0.27 0.00 -0.20 -0.05 0.11 0.03 0.14 16 17 18 A A A Frequencies -- 706.8201 720.1448 751.3932 Red. masses -- 1.7091 1.4669 1.1002 Frc consts -- 0.5031 0.4482 0.3660 IR Inten -- 0.4883 27.1979 9.0157 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.04 0.01 0.00 -0.01 0.00 0.00 -0.01 2 6 0.00 -0.01 -0.01 -0.01 0.01 0.02 0.01 0.00 -0.02 3 6 -0.08 0.03 0.15 0.07 -0.02 -0.10 0.02 0.00 -0.03 4 6 0.09 -0.04 -0.12 -0.07 0.04 0.11 -0.02 0.01 0.03 5 6 -0.02 0.00 0.03 -0.01 0.00 0.00 0.01 0.00 -0.01 6 6 0.02 -0.01 -0.03 -0.03 0.01 0.03 0.01 -0.01 -0.01 7 1 0.03 -0.02 -0.07 0.10 -0.05 -0.13 -0.08 0.03 0.12 8 1 0.26 -0.13 -0.44 -0.02 0.02 0.05 -0.06 0.03 0.09 9 1 -0.10 0.05 0.16 0.19 -0.09 -0.31 -0.08 0.04 0.13 10 1 0.11 -0.04 -0.16 0.06 -0.04 -0.10 -0.08 0.04 0.13 11 8 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.03 12 16 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 13 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 14 6 -0.01 0.02 0.00 0.03 -0.03 -0.03 -0.02 0.01 0.05 15 1 -0.04 0.08 0.12 -0.12 0.04 0.09 0.39 -0.26 -0.45 16 1 -0.02 -0.04 0.02 0.21 -0.08 -0.19 -0.40 0.23 0.36 17 6 0.02 -0.02 -0.06 0.00 -0.04 -0.02 0.00 -0.01 -0.01 18 1 0.41 -0.01 -0.47 0.28 0.04 -0.40 0.15 0.01 -0.20 19 1 -0.23 0.04 0.33 -0.32 0.07 0.55 -0.15 0.03 0.24 19 20 21 A A A Frequencies -- 811.9220 822.7274 845.6515 Red. masses -- 1.2949 5.7854 2.9449 Frc consts -- 0.5029 2.3072 1.2408 IR Inten -- 26.4337 3.8125 72.8020 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 -0.23 -0.25 -0.08 0.02 0.01 -0.01 2 6 -0.03 0.02 0.05 -0.09 0.17 -0.11 0.04 0.11 -0.01 3 6 0.03 -0.01 -0.06 0.11 0.04 0.06 -0.05 0.08 -0.03 4 6 0.02 -0.02 -0.04 -0.10 -0.02 -0.06 -0.04 -0.10 0.02 5 6 -0.03 0.02 0.05 0.02 0.23 -0.05 0.08 -0.04 0.04 6 6 -0.03 0.01 0.05 0.27 -0.06 0.20 0.06 -0.02 0.02 7 1 0.28 -0.12 -0.41 -0.26 -0.15 -0.15 -0.02 -0.01 0.15 8 1 0.14 -0.06 -0.21 0.02 0.22 0.00 0.11 0.12 0.02 9 1 0.16 -0.07 -0.24 -0.08 0.15 -0.16 0.06 0.00 0.16 10 1 0.32 -0.14 -0.47 0.29 0.04 0.15 -0.02 0.12 0.18 11 8 0.01 0.04 -0.02 0.00 -0.04 0.01 0.01 0.22 -0.03 12 16 0.01 -0.01 0.00 -0.01 0.01 0.00 0.04 -0.06 0.02 13 8 0.00 -0.03 -0.02 0.00 0.02 0.01 -0.02 -0.12 -0.09 14 6 -0.02 0.02 0.02 -0.11 -0.11 -0.06 -0.06 -0.07 0.00 15 1 0.13 -0.06 -0.12 0.03 -0.07 0.02 -0.57 0.02 0.17 16 1 -0.24 0.10 0.21 -0.13 -0.30 -0.04 -0.13 0.14 0.04 17 6 0.00 0.00 0.02 0.14 0.00 0.09 -0.05 0.04 -0.04 18 1 -0.17 0.01 0.19 0.28 -0.15 0.12 -0.10 -0.13 0.20 19 1 0.03 -0.01 -0.03 0.09 -0.06 -0.02 -0.51 0.00 0.16 22 23 24 A A A Frequencies -- 881.9490 896.2244 948.4110 Red. masses -- 4.3563 1.5116 1.5104 Frc consts -- 1.9964 0.7154 0.8005 IR Inten -- 33.4554 3.7383 3.9344 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 -0.03 0.04 -0.01 -0.06 -0.04 -0.02 0.02 2 6 -0.07 -0.17 0.01 0.06 -0.05 -0.09 -0.01 -0.08 -0.02 3 6 0.03 -0.09 0.09 -0.04 0.02 0.07 0.02 0.02 -0.01 4 6 -0.03 0.13 0.01 0.03 -0.02 -0.06 0.02 -0.01 0.00 5 6 -0.10 0.12 -0.12 -0.04 0.01 0.08 -0.02 0.04 -0.08 6 6 -0.03 -0.01 -0.05 -0.04 0.02 0.06 -0.05 0.02 0.00 7 1 -0.21 0.10 0.00 -0.21 0.10 0.28 0.03 -0.02 -0.18 8 1 -0.15 -0.22 -0.10 -0.35 0.12 0.50 -0.10 -0.03 0.11 9 1 -0.24 0.08 -0.15 0.28 -0.12 -0.37 -0.17 0.09 0.12 10 1 -0.21 -0.10 0.16 0.21 -0.07 -0.32 0.04 -0.11 -0.16 11 8 -0.02 0.22 -0.01 0.00 0.02 0.00 0.00 -0.01 0.00 12 16 0.04 -0.05 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 13 8 -0.02 -0.12 -0.09 0.00 -0.01 -0.01 0.00 0.00 0.00 14 6 0.09 0.16 -0.01 -0.01 0.02 -0.01 0.06 -0.04 0.09 15 1 0.14 0.33 0.29 0.04 0.05 0.05 -0.33 -0.18 -0.21 16 1 -0.03 0.02 0.11 -0.09 -0.04 0.06 0.25 0.46 -0.12 17 6 0.14 -0.10 0.10 0.00 0.02 0.00 0.04 0.09 0.03 18 1 -0.03 0.04 0.13 0.15 -0.07 -0.06 0.33 -0.29 0.14 19 1 0.26 0.00 0.35 -0.06 -0.02 -0.05 -0.28 -0.06 -0.18 25 26 27 A A A Frequencies -- 959.6524 962.0518 984.6640 Red. masses -- 1.5416 1.5304 1.6791 Frc consts -- 0.8365 0.8345 0.9592 IR Inten -- 2.9840 2.7377 2.2313 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 -0.04 0.04 0.05 0.08 -0.04 -0.13 2 6 0.06 0.08 -0.06 0.02 -0.06 -0.04 -0.06 0.01 0.09 3 6 -0.03 -0.01 0.04 0.01 0.00 -0.01 0.01 0.00 -0.02 4 6 0.01 0.00 0.00 -0.04 0.02 0.03 -0.02 0.01 0.02 5 6 0.02 0.02 -0.10 0.10 -0.08 -0.04 0.05 -0.03 -0.06 6 6 -0.03 0.00 0.07 -0.02 0.02 0.04 -0.07 0.03 0.10 7 1 0.14 -0.12 -0.02 0.15 -0.01 -0.33 -0.36 0.17 0.50 8 1 -0.10 0.16 0.26 -0.20 0.01 0.22 0.21 -0.11 -0.33 9 1 -0.28 0.12 0.26 -0.21 0.08 0.45 -0.16 0.07 0.25 10 1 0.17 -0.19 -0.26 0.16 0.06 -0.19 0.27 -0.10 -0.40 11 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 14 6 0.02 -0.02 0.03 -0.04 0.04 -0.08 -0.01 0.00 -0.01 15 1 -0.16 -0.07 -0.07 0.26 0.17 0.20 0.04 0.01 0.01 16 1 0.13 0.17 -0.08 -0.15 -0.40 0.05 -0.01 -0.05 -0.01 17 6 -0.04 -0.11 -0.02 0.01 0.04 0.01 0.02 0.01 0.00 18 1 -0.30 0.33 -0.23 0.19 -0.14 0.03 -0.02 -0.05 0.10 19 1 0.37 0.08 0.20 -0.15 -0.03 -0.09 -0.09 0.00 0.03 28 29 30 A A A Frequencies -- 1023.9460 1066.9744 1107.8948 Red. masses -- 1.3529 1.3150 1.7835 Frc consts -- 0.8357 0.8821 1.2898 IR Inten -- 120.5082 5.4150 5.4841 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.05 0.16 -0.02 2 6 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.03 0.05 -0.03 3 6 -0.03 0.01 0.05 0.00 0.00 0.01 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.02 0.00 -0.04 -0.02 0.03 -0.02 5 6 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.06 0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.09 -0.12 0.09 7 1 0.01 0.00 -0.05 0.00 0.00 0.00 -0.05 0.27 -0.11 8 1 -0.09 0.00 0.08 0.00 0.00 -0.01 -0.51 -0.13 -0.31 9 1 -0.02 0.01 0.00 0.03 -0.02 -0.01 -0.47 -0.23 -0.27 10 1 -0.01 -0.01 0.01 0.01 0.04 0.01 0.01 -0.32 0.11 11 8 0.02 -0.06 0.00 -0.03 0.05 0.02 0.00 0.00 0.00 12 16 0.00 0.01 -0.03 0.01 0.01 0.02 0.00 0.00 0.00 13 8 0.01 0.03 0.03 -0.01 -0.06 -0.04 0.00 0.01 0.00 14 6 0.00 0.02 0.01 -0.08 0.02 0.07 0.01 -0.01 0.01 15 1 0.02 0.02 0.01 0.42 -0.24 -0.40 -0.05 -0.02 -0.03 16 1 0.01 -0.01 0.00 0.53 -0.31 -0.44 0.03 0.04 -0.01 17 6 0.09 -0.01 -0.09 0.00 0.01 -0.01 0.00 0.02 0.01 18 1 -0.46 -0.04 0.55 -0.03 -0.01 0.05 0.05 -0.03 0.01 19 1 -0.40 0.06 0.52 -0.06 0.00 0.03 -0.05 -0.01 -0.04 31 32 33 A A A Frequencies -- 1168.0372 1183.3950 1194.5928 Red. masses -- 1.3572 10.8627 1.0589 Frc consts -- 1.0909 8.9629 0.8903 IR Inten -- 6.9031 205.1984 1.8795 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 0.02 0.00 -0.01 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.00 0.01 0.02 0.01 -0.01 -0.04 0.00 4 6 -0.04 0.05 -0.05 0.01 0.04 0.01 -0.02 0.03 -0.02 5 6 0.00 -0.07 0.03 -0.01 -0.03 0.01 0.01 0.01 0.00 6 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.29 0.40 -0.31 -0.13 0.19 -0.13 0.32 -0.43 0.34 8 1 0.28 0.05 0.17 0.09 0.04 0.09 -0.23 -0.10 -0.12 9 1 -0.27 -0.16 -0.14 -0.20 -0.10 -0.11 -0.25 -0.07 -0.15 10 1 0.15 0.53 -0.06 0.05 0.19 -0.02 0.17 0.62 -0.07 11 8 0.00 0.01 0.00 0.05 -0.28 0.02 0.00 0.00 0.00 12 16 0.00 -0.02 -0.01 0.01 0.34 0.16 0.00 0.00 0.00 13 8 0.01 0.02 0.02 -0.09 -0.39 -0.33 0.00 0.00 0.00 14 6 0.00 -0.04 0.02 0.05 -0.08 -0.05 0.01 0.00 0.01 15 1 -0.15 -0.09 -0.08 -0.24 0.05 0.18 -0.03 0.00 -0.01 16 1 0.03 0.04 -0.02 -0.31 0.20 0.24 0.01 0.04 0.00 17 6 0.01 -0.05 0.01 0.00 -0.02 -0.02 0.01 0.01 0.00 18 1 -0.04 0.05 -0.02 -0.02 0.02 -0.02 0.02 -0.03 0.02 19 1 0.17 0.02 0.09 0.02 0.03 0.13 -0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 1273.6791 1309.9955 1320.9004 Red. masses -- 1.3175 1.1636 1.1876 Frc consts -- 1.2593 1.1765 1.2209 IR Inten -- 1.4165 20.1196 29.5007 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.01 -0.04 0.01 0.01 0.03 0.00 2 6 -0.01 0.03 -0.01 0.03 0.03 0.01 0.01 0.04 0.00 3 6 -0.04 -0.10 0.00 0.04 -0.03 0.03 -0.04 -0.05 -0.01 4 6 0.05 -0.06 0.06 0.02 -0.05 0.03 -0.05 -0.02 -0.02 5 6 0.01 0.03 -0.01 -0.04 0.02 -0.03 -0.03 -0.01 -0.01 6 6 0.00 0.02 -0.01 -0.01 -0.01 0.00 0.01 -0.05 0.02 7 1 0.06 -0.05 0.05 -0.13 0.16 -0.13 -0.03 0.08 -0.05 8 1 0.58 0.24 0.31 -0.06 -0.01 -0.04 0.10 0.06 0.05 9 1 -0.54 -0.16 -0.32 -0.07 0.00 -0.05 0.21 0.06 0.12 10 1 -0.04 -0.09 0.00 0.05 0.20 -0.03 0.07 0.17 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.03 -0.01 -0.01 0.00 -0.01 -0.02 -0.02 0.00 15 1 0.10 0.04 0.03 0.23 0.10 0.16 0.45 0.20 0.33 16 1 -0.01 -0.08 0.01 0.05 0.20 -0.04 0.15 0.56 -0.15 17 6 0.00 0.03 0.00 0.02 0.00 0.01 -0.02 0.01 -0.01 18 1 0.09 -0.12 0.06 -0.27 0.44 -0.24 0.15 -0.24 0.12 19 1 -0.06 0.00 -0.02 -0.51 -0.21 -0.34 0.19 0.09 0.14 37 38 39 A A A Frequencies -- 1361.6943 1382.5485 1451.5986 Red. masses -- 1.9592 1.9642 6.4894 Frc consts -- 2.1404 2.2120 8.0565 IR Inten -- 5.6983 14.7237 14.3673 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.04 -0.01 0.14 -0.05 0.02 0.18 -0.04 2 6 -0.08 -0.10 -0.03 -0.05 -0.02 -0.03 -0.18 -0.16 -0.08 3 6 0.05 0.10 0.01 -0.04 -0.09 0.00 0.13 0.34 -0.01 4 6 -0.06 0.05 -0.07 -0.07 0.06 -0.06 0.22 -0.24 0.22 5 6 0.09 -0.05 0.08 -0.04 -0.02 -0.02 -0.21 0.03 -0.16 6 6 0.03 0.08 0.00 0.03 -0.12 0.06 0.06 -0.16 0.09 7 1 0.24 -0.33 0.25 0.13 -0.08 0.11 0.26 -0.20 0.23 8 1 0.17 0.01 0.10 0.43 0.17 0.23 0.07 0.00 0.05 9 1 -0.15 -0.11 -0.07 0.45 0.14 0.26 0.04 0.05 0.01 10 1 -0.11 -0.43 0.06 0.09 0.14 0.02 0.18 0.40 0.00 11 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.05 -0.08 0.00 0.06 0.06 0.03 -0.04 -0.01 -0.03 15 1 0.23 0.06 0.21 -0.25 -0.06 -0.18 0.20 0.03 0.11 16 1 0.08 0.40 -0.12 0.00 -0.17 0.06 -0.04 -0.11 0.02 17 6 0.05 -0.04 0.03 0.08 -0.01 0.06 -0.06 -0.02 -0.03 18 1 -0.14 0.25 -0.11 -0.04 0.19 -0.10 -0.05 0.03 -0.01 19 1 -0.12 -0.10 -0.09 -0.25 -0.15 -0.17 0.21 0.11 0.10 40 41 42 A A A Frequencies -- 1557.1255 1637.7121 1650.7326 Red. masses -- 8.0267 9.6226 9.8829 Frc consts -- 11.4666 15.2062 15.8667 IR Inten -- 117.0092 95.9520 17.4156 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.06 -0.02 -0.02 0.00 -0.31 0.20 -0.27 2 6 -0.14 0.02 -0.09 -0.07 -0.02 -0.03 0.29 -0.10 0.22 3 6 0.24 -0.23 0.20 0.42 -0.08 0.26 0.22 -0.03 0.13 4 6 0.26 0.42 0.02 -0.35 -0.25 -0.13 0.04 0.06 0.00 5 6 -0.14 -0.09 -0.06 -0.06 -0.11 -0.01 0.25 0.27 0.08 6 6 0.05 0.05 0.02 0.12 0.16 0.03 -0.20 -0.37 -0.03 7 1 0.07 0.00 0.04 0.06 -0.10 0.07 -0.17 -0.05 -0.10 8 1 0.22 0.12 0.09 0.11 0.05 0.05 0.08 -0.15 0.09 9 1 0.24 0.05 0.13 -0.06 -0.09 0.00 0.01 0.17 -0.05 10 1 0.07 0.10 0.01 0.06 -0.08 0.07 -0.16 -0.12 -0.08 11 8 -0.04 0.07 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 12 16 0.00 -0.03 0.01 0.00 0.00 0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 14 6 -0.15 -0.27 -0.07 0.24 0.25 0.07 -0.06 -0.06 -0.02 15 1 -0.10 -0.16 0.06 -0.08 0.12 -0.12 -0.01 -0.03 0.02 16 1 -0.25 0.10 0.01 0.16 -0.04 0.11 -0.04 0.00 -0.03 17 6 -0.15 0.10 -0.17 -0.30 0.09 -0.21 -0.19 0.04 -0.12 18 1 -0.14 -0.13 0.15 -0.15 -0.15 -0.01 -0.10 -0.08 -0.03 19 1 -0.15 0.09 0.00 0.01 0.18 0.00 0.01 0.11 0.01 43 44 45 A A A Frequencies -- 1731.5038 2706.3505 2721.9377 Red. masses -- 9.6226 1.0960 1.0954 Frc consts -- 16.9977 4.7298 4.7818 IR Inten -- 43.4650 38.6701 48.7321 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.10 0.25 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.03 -0.25 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.09 0.03 0.05 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.27 0.14 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 -0.30 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.26 -0.08 0.00 0.00 0.00 -0.02 -0.02 -0.01 8 1 0.05 0.18 -0.03 0.00 0.00 0.00 -0.01 0.07 -0.03 9 1 -0.09 0.12 -0.10 0.00 -0.04 0.02 0.00 0.01 0.00 10 1 -0.06 0.23 -0.11 -0.01 0.00 -0.01 0.01 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.02 0.00 0.04 -0.04 0.07 0.00 0.00 0.00 15 1 -0.01 0.02 -0.01 0.02 0.52 -0.27 0.00 0.00 0.00 16 1 0.01 0.00 -0.02 -0.52 -0.04 -0.61 0.00 0.00 0.00 17 6 -0.02 0.01 -0.02 0.00 0.00 0.00 0.03 0.08 0.02 18 1 -0.01 0.02 0.01 0.00 0.00 0.00 -0.46 -0.49 -0.42 19 1 0.00 0.01 0.00 0.00 0.00 0.00 0.15 -0.55 0.18 46 47 48 A A A Frequencies -- 2744.9850 2747.9531 2757.2119 Red. masses -- 1.0702 1.0697 1.0703 Frc consts -- 4.7512 4.7594 4.7941 IR Inten -- 57.0688 47.6226 45.9186 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.02 0.00 2 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.02 0.00 -0.05 0.02 0.00 -0.01 0.00 6 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 -0.01 0.02 7 1 -0.37 -0.38 -0.14 0.42 0.43 0.15 0.22 0.23 0.08 8 1 -0.06 0.36 -0.14 0.05 -0.32 0.12 -0.11 0.67 -0.26 9 1 -0.07 0.59 -0.23 -0.07 0.63 -0.25 -0.01 0.10 -0.04 10 1 0.29 -0.06 0.21 0.09 -0.02 0.06 -0.38 0.07 -0.28 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 15 1 0.00 0.00 0.00 0.00 -0.04 0.03 0.01 -0.21 0.12 16 1 -0.03 0.00 -0.03 -0.05 0.00 -0.05 -0.12 0.00 -0.14 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 18 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.07 0.06 19 1 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.01 -0.07 0.02 49 50 51 A A A Frequencies -- 2758.4727 2766.4256 2779.8815 Red. masses -- 1.0561 1.0771 1.0523 Frc consts -- 4.7347 4.8569 4.7911 IR Inten -- 226.9573 182.5668 153.6813 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 0.00 0.01 0.00 2 6 0.00 -0.02 0.01 0.00 -0.02 0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.05 0.01 -0.04 0.00 0.00 0.00 7 1 0.16 0.16 0.06 0.24 0.25 0.09 -0.06 -0.06 -0.02 8 1 -0.04 0.27 -0.11 -0.04 0.27 -0.10 0.02 -0.12 0.05 9 1 0.00 0.04 -0.01 0.03 -0.30 0.12 -0.01 0.05 -0.02 10 1 0.02 0.00 0.01 0.62 -0.12 0.46 -0.06 0.01 -0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 -0.05 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 15 1 -0.01 0.64 -0.37 0.00 -0.13 0.07 0.00 0.09 -0.05 16 1 0.35 0.00 0.42 -0.07 0.00 -0.08 0.05 0.00 0.06 17 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.03 -0.04 18 1 -0.01 -0.02 -0.01 0.07 0.08 0.06 0.32 0.39 0.30 19 1 -0.01 0.05 -0.02 0.03 -0.13 0.04 0.15 -0.73 0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1090.654902234.165402597.82161 X 0.99946 0.01472 0.02947 Y -0.01357 0.99916 -0.03875 Z -0.03001 0.03833 0.99881 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07941 0.03877 0.03334 Rotational constants (GHZ): 1.65473 0.80779 0.69471 1 imaginary frequencies ignored. Zero-point vibrational energy 346459.9 (Joules/Mol) 82.80591 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.77 121.78 178.22 251.98 309.30 (Kelvin) 355.35 418.72 440.36 508.16 606.63 631.07 648.71 711.37 804.46 1016.96 1036.13 1081.09 1168.17 1183.72 1216.70 1268.93 1289.47 1364.55 1380.72 1384.18 1416.71 1473.23 1535.14 1594.01 1680.54 1702.64 1718.75 1832.54 1884.79 1900.48 1959.17 1989.18 2088.52 2240.35 2356.30 2375.03 2491.24 3893.83 3916.26 3949.42 3953.69 3967.01 3968.82 3980.26 3999.62 Zero-point correction= 0.131960 (Hartree/Particle) Thermal correction to Energy= 0.142129 Thermal correction to Enthalpy= 0.143073 Thermal correction to Gibbs Free Energy= 0.096006 Sum of electronic and zero-point Energies= 0.126902 Sum of electronic and thermal Energies= 0.137072 Sum of electronic and thermal Enthalpies= 0.138016 Sum of electronic and thermal Free Energies= 0.090949 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.187 38.161 99.061 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.227 Vibrational 87.410 32.200 27.569 Vibration 1 0.597 1.971 4.273 Vibration 2 0.601 1.960 3.780 Vibration 3 0.610 1.929 3.039 Vibration 4 0.627 1.873 2.380 Vibration 5 0.645 1.818 2.001 Vibration 6 0.661 1.768 1.752 Vibration 7 0.687 1.690 1.468 Vibration 8 0.696 1.662 1.384 Vibration 9 0.729 1.569 1.152 Vibration 10 0.784 1.423 0.886 Vibration 11 0.799 1.386 0.831 Vibration 12 0.810 1.359 0.793 Vibration 13 0.850 1.262 0.672 Vibration 14 0.915 1.120 0.526 Q Log10(Q) Ln(Q) Total Bot 0.692238D-44 -44.159744 -101.681569 Total V=0 0.344617D+17 16.537337 38.078626 Vib (Bot) 0.897820D-58 -58.046811 -133.657721 Vib (Bot) 1 0.313291D+01 0.495948 1.141963 Vib (Bot) 2 0.243140D+01 0.385856 0.888466 Vib (Bot) 3 0.164825D+01 0.217024 0.499717 Vib (Bot) 4 0.114874D+01 0.060220 0.138662 Vib (Bot) 5 0.922041D+00 -0.035250 -0.081165 Vib (Bot) 6 0.791366D+00 -0.101623 -0.233995 Vib (Bot) 7 0.656741D+00 -0.182606 -0.420466 Vib (Bot) 8 0.619216D+00 -0.208158 -0.479301 Vib (Bot) 9 0.521297D+00 -0.282914 -0.651434 Vib (Bot) 10 0.415937D+00 -0.380972 -0.877221 Vib (Bot) 11 0.394566D+00 -0.403880 -0.929968 Vib (Bot) 12 0.380069D+00 -0.420137 -0.967402 Vib (Bot) 13 0.334051D+00 -0.476187 -1.096461 Vib (Bot) 14 0.278211D+00 -0.555626 -1.279376 Vib (V=0) 0.446962D+03 2.650271 6.102474 Vib (V=0) 1 0.367256D+01 0.564969 1.300889 Vib (V=0) 2 0.298228D+01 0.474548 1.092687 Vib (V=0) 3 0.222242D+01 0.346827 0.798598 Vib (V=0) 4 0.175283D+01 0.243741 0.561234 Vib (V=0) 5 0.154889D+01 0.190019 0.437535 Vib (V=0) 6 0.143609D+01 0.157181 0.361923 Vib (V=0) 7 0.132541D+01 0.122352 0.281725 Vib (V=0) 8 0.129588D+01 0.112566 0.259192 Vib (V=0) 9 0.122232D+01 0.087186 0.200753 Vib (V=0) 10 0.115039D+01 0.060844 0.140099 Vib (V=0) 11 0.113693D+01 0.055735 0.128333 Vib (V=0) 12 0.112805D+01 0.052330 0.120495 Vib (V=0) 13 0.110132D+01 0.041915 0.096513 Vib (V=0) 14 0.107219D+01 0.030272 0.069703 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.900642D+06 5.954552 13.710864 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018904 -0.000003244 0.000003137 2 6 -0.000010499 -0.000018094 -0.000013319 3 6 0.000000100 0.000007163 -0.000001208 4 6 -0.000066165 0.000082369 0.000011450 5 6 -0.000019121 0.000006424 -0.000032318 6 6 0.000020328 -0.000007143 0.000000361 7 1 0.000007059 -0.000000313 0.000008029 8 1 -0.000006257 0.000003990 0.000003510 9 1 -0.000009669 0.000002786 0.000002504 10 1 0.000009134 0.000000204 0.000011789 11 8 0.000594997 0.000224686 -0.000709167 12 16 0.002914486 -0.002396751 -0.004807624 13 8 -0.000033782 0.000005462 -0.000023939 14 6 -0.000585918 -0.000305675 0.000737688 15 1 0.000019972 -0.000009736 -0.000015641 16 1 0.000016469 0.000010934 -0.000006417 17 6 -0.002862218 0.002368301 0.004846206 18 1 -0.000006184 0.000012550 -0.000016288 19 1 -0.000001635 0.000016085 0.000001247 ------------------------------------------------------------------- Cartesian Forces: Max 0.004846206 RMS 0.001158837 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005907594 RMS 0.000654601 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 --- 0.00598 0.00746 0.00881 0.01106 0.01730 Eigenvalues --- 0.01964 0.02227 0.02294 0.02502 0.02695 Eigenvalues --- 0.03030 0.03072 0.04031 0.04309 0.04593 Eigenvalues --- 0.06413 0.07486 0.08710 0.09144 0.10168 Eigenvalues --- 0.10299 0.10829 0.10944 0.11158 0.11269 Eigenvalues --- 0.14557 0.14824 0.15032 0.16510 0.19876 Eigenvalues --- 0.25716 0.26250 0.26281 0.26744 0.27239 Eigenvalues --- 0.27510 0.27843 0.28062 0.29196 0.35219 Eigenvalues --- 0.40601 0.42145 0.44620 0.47302 0.52020 Eigenvalues --- 0.63787 0.66216 0.68577 0.718171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 60.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040421 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56055 0.00004 0.00000 0.00002 0.00002 2.56057 R2 2.73383 0.00004 0.00000 0.00004 0.00004 2.73387 R3 2.05979 0.00001 0.00000 0.00002 0.00002 2.05981 R4 2.75900 0.00000 0.00000 0.00004 0.00004 2.75903 R5 2.05836 0.00000 0.00000 -0.00001 -0.00001 2.05834 R6 2.75060 -0.00008 0.00000 0.00007 0.00007 2.75066 R7 2.59791 0.00004 0.00000 0.00000 0.00000 2.59791 R8 2.75093 -0.00002 0.00000 0.00000 0.00000 2.75094 R9 2.60180 -0.00018 0.00000 -0.00015 -0.00015 2.60165 R10 2.56115 0.00005 0.00000 0.00003 0.00003 2.56118 R11 2.06032 0.00000 0.00000 0.00001 0.00001 2.06033 R12 2.05494 0.00001 0.00000 0.00004 0.00004 2.05497 R13 2.75404 0.00000 0.00000 -0.00020 -0.00020 2.75384 R14 3.77326 -0.00113 0.00000 0.00000 0.00000 3.77326 R15 2.69090 -0.00003 0.00000 -0.00016 -0.00016 2.69074 R16 4.53328 -0.00591 0.00000 0.00000 0.00000 4.53328 R17 2.04884 -0.00001 0.00000 -0.00002 -0.00002 2.04882 R18 2.05188 -0.00001 0.00000 -0.00006 -0.00006 2.05182 R19 2.04311 0.00002 0.00000 0.00009 0.00009 2.04320 R20 2.04246 -0.00002 0.00000 -0.00008 -0.00008 2.04239 A1 2.10839 0.00000 0.00000 -0.00003 -0.00003 2.10836 A2 2.12008 0.00001 0.00000 0.00006 0.00006 2.12014 A3 2.05470 0.00000 0.00000 -0.00003 -0.00003 2.05467 A4 2.12146 -0.00003 0.00000 0.00002 0.00002 2.12147 A5 2.11818 0.00002 0.00000 0.00003 0.00003 2.11822 A6 2.04354 0.00001 0.00000 -0.00005 -0.00005 2.04349 A7 2.05142 0.00002 0.00000 0.00002 0.00002 2.05144 A8 2.10218 0.00010 0.00000 -0.00004 -0.00004 2.10214 A9 2.12292 -0.00012 0.00000 0.00003 0.00003 2.12295 A10 2.06486 0.00004 0.00000 -0.00005 -0.00005 2.06481 A11 2.10716 -0.00025 0.00000 0.00005 0.00005 2.10721 A12 2.10331 0.00020 0.00000 0.00002 0.00002 2.10333 A13 2.12264 -0.00003 0.00000 0.00005 0.00005 2.12269 A14 2.04421 0.00001 0.00000 -0.00008 -0.00008 2.04413 A15 2.11625 0.00002 0.00000 0.00003 0.00003 2.11629 A16 2.09691 0.00000 0.00000 0.00000 0.00000 2.09691 A17 2.05954 0.00000 0.00000 -0.00004 -0.00004 2.05950 A18 2.12671 0.00001 0.00000 0.00004 0.00004 2.12675 A19 2.14337 -0.00055 0.00000 0.00014 0.00014 2.14351 A20 2.28395 0.00005 0.00000 0.00076 0.00076 2.28471 A21 1.73519 -0.00047 0.00000 -0.00023 -0.00023 1.73495 A22 2.12698 0.00003 0.00000 -0.00016 -0.00016 2.12682 A23 2.15368 0.00000 0.00000 0.00012 0.00012 2.15380 A24 1.70615 0.00037 0.00000 0.00054 0.00054 1.70669 A25 1.44083 0.00002 0.00000 0.00013 0.00013 1.44096 A26 1.98390 -0.00001 0.00000 -0.00004 -0.00004 1.98385 A27 2.14920 -0.00001 0.00000 -0.00014 -0.00014 2.14906 A28 2.12031 0.00001 0.00000 0.00012 0.00012 2.12043 A29 1.96537 0.00000 0.00000 0.00006 0.00006 1.96543 D1 0.01553 0.00002 0.00000 -0.00002 -0.00002 0.01551 D2 -3.12971 0.00004 0.00000 0.00011 0.00011 -3.12959 D3 -3.13140 -0.00001 0.00000 -0.00013 -0.00013 -3.13153 D4 0.00655 0.00002 0.00000 0.00000 0.00000 0.00655 D5 -0.00303 -0.00002 0.00000 0.00010 0.00010 -0.00293 D6 3.13179 -0.00003 0.00000 -0.00007 -0.00007 3.13172 D7 -3.13948 0.00001 0.00000 0.00021 0.00021 -3.13928 D8 -0.00467 0.00000 0.00000 0.00004 0.00004 -0.00463 D9 0.00107 0.00001 0.00000 -0.00023 -0.00023 0.00084 D10 -3.01871 0.00009 0.00000 -0.00026 -0.00026 -3.01897 D11 -3.13703 -0.00001 0.00000 -0.00036 -0.00036 -3.13738 D12 0.12637 0.00006 0.00000 -0.00038 -0.00038 0.12599 D13 -0.02873 -0.00005 0.00000 0.00039 0.00039 -0.02833 D14 -3.03661 -0.00001 0.00000 0.00017 0.00017 -3.03644 D15 2.98952 -0.00011 0.00000 0.00041 0.00041 2.98993 D16 -0.01837 -0.00007 0.00000 0.00019 0.00019 -0.01818 D17 -2.80697 -0.00003 0.00000 -0.00010 -0.00010 -2.80707 D18 -0.01877 -0.00003 0.00000 0.00005 0.00005 -0.01872 D19 0.46151 0.00004 0.00000 -0.00012 -0.00012 0.46138 D20 -3.03348 0.00004 0.00000 0.00003 0.00003 -3.03345 D21 0.04213 0.00005 0.00000 -0.00033 -0.00033 0.04180 D22 -3.11288 0.00004 0.00000 -0.00011 -0.00011 -3.11299 D23 3.05032 -0.00002 0.00000 -0.00011 -0.00011 3.05021 D24 -0.10469 -0.00003 0.00000 0.00012 0.00012 -0.10457 D25 1.06720 -0.00031 0.00000 0.00000 0.00000 1.06720 D26 2.90535 -0.00017 0.00000 0.00045 0.00045 2.90580 D27 -0.45559 -0.00003 0.00000 -0.00002 -0.00002 -0.45562 D28 -1.93774 -0.00026 0.00000 -0.00022 -0.00022 -1.93796 D29 -0.09959 -0.00011 0.00000 0.00023 0.00023 -0.09936 D30 2.82265 0.00002 0.00000 -0.00024 -0.00024 2.82241 D31 -0.02635 -0.00002 0.00000 0.00008 0.00008 -0.02627 D32 3.12229 -0.00001 0.00000 0.00025 0.00025 3.12254 D33 3.12921 -0.00001 0.00000 -0.00015 -0.00015 3.12906 D34 -0.00534 0.00000 0.00000 0.00002 0.00002 -0.00532 D35 1.75671 0.00003 0.00000 0.00117 0.00117 1.75787 D36 -0.69647 -0.00003 0.00000 -0.00031 -0.00031 -0.69678 D37 -2.86491 -0.00004 0.00000 -0.00024 -0.00024 -2.86515 D38 1.44597 0.00000 0.00000 -0.00016 -0.00016 1.44581 Item Value Threshold Converged? 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00000010,-0.00000716,0.00000121,0.00006617,-0.00008237,-0.00001145,0.0 0001912,-0.00000642,0.00003232,-0.00002033,0.00000714,-0.00000036,-0.0 0000706,0.00000031,-0.00000803,0.00000626,-0.00000399,-0.00000351,0.00 000967,-0.00000279,-0.00000250,-0.00000913,-0.00000020,-0.00001179,-0. 00059500,-0.00022469,0.00070917,-0.00291449,0.00239675,0.00480762,0.00 003378,-0.00000546,0.00002394,0.00058592,0.00030568,-0.00073769,-0.000 01997,0.00000974,0.00001564,-0.00001647,-0.00001093,0.00000642,0.00286 222,-0.00236830,-0.00484621,0.00000618,-0.00001255,0.00001629,0.000001 63,-0.00001609,-0.00000125|||@ "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 03 14:18:52 2017.