Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8040. 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 21-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\ch eletropic\TS\TS PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.18576 0.63467 0. C 0.21677 -0.8296 -0.07744 C -0.91103 -1.56719 0.48446 C -1.96999 -0.92887 1.03375 C -2.00409 0.51984 1.10634 C -0.97705 1.25874 0.62787 H -0.8683 -2.65493 0.42841 H -2.82097 -1.47564 1.43882 H -2.87952 0.98271 1.56089 H -0.98572 2.34742 0.68011 S 2.66382 -0.16486 1.00044 O 3.97262 -0.12019 0.43946 O 2.26201 -0.2841 2.36 C 1.36052 -1.46854 -0.47314 H 1.4929 -2.53446 -0.3229 H 2.05836 -1.07795 -1.20891 C 1.29389 1.36405 -0.32347 H 2.03452 1.07382 -1.06092 H 1.38013 2.41183 -0.06005 Add virtual bond connecting atoms C14 and S11 Dist= 4.46D+00. Add virtual bond connecting atoms H16 and S11 Dist= 4.66D+00. Add virtual bond connecting atoms C17 and S11 Dist= 4.62D+00. Add virtual bond connecting atoms H18 and S11 Dist= 4.70D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4666 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4614 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.3655 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.46 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3686 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.353 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.09 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4509 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3527 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.09 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4247 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4227 calculate D2E/DX2 analytically ! ! R15 R(11,14) 2.36 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.4661 calculate D2E/DX2 analytically ! ! R17 R(11,17) 2.4427 calculate D2E/DX2 analytically ! ! R18 R(11,18) 2.4859 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0846 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.0867 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0847 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.0838 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.7645 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 120.2396 calculate D2E/DX2 analytically ! ! A3 A(6,1,17) 121.2903 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.8861 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 119.9371 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 121.3976 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.499 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 117.0046 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 121.4905 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6487 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 121.6995 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 117.6514 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6555 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.6397 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.7043 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.5222 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 116.9642 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.5079 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 129.6708 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 106.188 calculate D2E/DX2 analytically ! ! A21 A(12,11,16) 83.361 calculate D2E/DX2 analytically ! ! A22 A(12,11,17) 106.3901 calculate D2E/DX2 analytically ! ! A23 A(12,11,18) 83.7089 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 113.2299 calculate D2E/DX2 analytically ! ! A25 A(13,11,16) 139.0922 calculate D2E/DX2 analytically ! ! A26 A(13,11,17) 114.3299 calculate D2E/DX2 analytically ! ! A27 A(13,11,18) 139.7024 calculate D2E/DX2 analytically ! ! A28 A(14,11,17) 72.4002 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 67.5228 calculate D2E/DX2 analytically ! ! A30 A(16,11,17) 66.9525 calculate D2E/DX2 analytically ! ! A31 A(16,11,18) 51.643 calculate D2E/DX2 analytically ! ! A32 A(2,14,11) 91.3231 calculate D2E/DX2 analytically ! ! A33 A(2,14,15) 121.3851 calculate D2E/DX2 analytically ! ! A34 A(2,14,16) 124.3776 calculate D2E/DX2 analytically ! ! A35 A(11,14,15) 112.8927 calculate D2E/DX2 analytically ! ! A36 A(15,14,16) 111.6331 calculate D2E/DX2 analytically ! ! A37 A(1,17,11) 89.5648 calculate D2E/DX2 analytically ! ! A38 A(1,17,18) 124.9056 calculate D2E/DX2 analytically ! ! A39 A(1,17,19) 121.5601 calculate D2E/DX2 analytically ! ! A40 A(11,17,19) 115.3873 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 111.689 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.3638 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) -170.3969 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) 170.1369 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,14) 0.1039 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.9698 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.8894 calculate D2E/DX2 analytically ! ! D7 D(17,1,6,5) -171.3653 calculate D2E/DX2 analytically ! ! D8 D(17,1,6,10) 9.4939 calculate D2E/DX2 analytically ! ! D9 D(2,1,17,11) -45.6125 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,18) 31.2591 calculate D2E/DX2 analytically ! ! D11 D(2,1,17,19) -165.5137 calculate D2E/DX2 analytically ! ! D12 D(6,1,17,11) 124.5478 calculate D2E/DX2 analytically ! ! D13 D(6,1,17,18) -158.5805 calculate D2E/DX2 analytically ! ! D14 D(6,1,17,19) 4.6467 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4886 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) -179.3828 calculate D2E/DX2 analytically ! ! D17 D(14,2,3,4) 171.3682 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,7) -9.5032 calculate D2E/DX2 analytically ! ! D19 D(1,2,14,11) 47.587 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,15) 165.6141 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,16) -34.2341 calculate D2E/DX2 analytically ! ! D22 D(3,2,14,11) -122.0884 calculate D2E/DX2 analytically ! ! D23 D(3,2,14,15) -4.0612 calculate D2E/DX2 analytically ! ! D24 D(3,2,14,16) 156.0906 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.2939 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,8) 178.9496 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) 179.6166 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,8) -0.1399 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0901 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -179.8434 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.6759 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) -0.0773 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.2329 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.6653 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.024 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.0777 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,2) -153.6764 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) 81.2087 calculate D2E/DX2 analytically ! ! D39 D(13,11,14,2) 58.3314 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,15) -66.7835 calculate D2E/DX2 analytically ! ! D41 D(17,11,14,2) -51.1924 calculate D2E/DX2 analytically ! ! D42 D(17,11,14,15) -176.3073 calculate D2E/DX2 analytically ! ! D43 D(18,11,14,2) -77.7752 calculate D2E/DX2 analytically ! ! D44 D(18,11,14,15) 157.1099 calculate D2E/DX2 analytically ! ! D45 D(12,11,17,1) 153.3867 calculate D2E/DX2 analytically ! ! D46 D(12,11,17,19) -81.4609 calculate D2E/DX2 analytically ! ! D47 D(13,11,17,1) -56.9286 calculate D2E/DX2 analytically ! ! D48 D(13,11,17,19) 68.2237 calculate D2E/DX2 analytically ! ! D49 D(14,11,17,1) 51.1725 calculate D2E/DX2 analytically ! ! D50 D(14,11,17,19) 176.3248 calculate D2E/DX2 analytically ! ! D51 D(16,11,17,1) 78.2256 calculate D2E/DX2 analytically ! ! D52 D(16,11,17,19) -156.6221 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185759 0.634675 0.000000 2 6 0 0.216774 -0.829598 -0.077438 3 6 0 -0.911031 -1.567192 0.484459 4 6 0 -1.969994 -0.928867 1.033749 5 6 0 -2.004092 0.519839 1.106343 6 6 0 -0.977052 1.258739 0.627865 7 1 0 -0.868303 -2.654926 0.428413 8 1 0 -2.820973 -1.475635 1.438815 9 1 0 -2.879516 0.982706 1.560885 10 1 0 -0.985719 2.347417 0.680105 11 16 0 2.663822 -0.164861 1.000438 12 8 0 3.972619 -0.120192 0.439460 13 8 0 2.262014 -0.284102 2.360002 14 6 0 1.360521 -1.468535 -0.473143 15 1 0 1.492896 -2.534461 -0.322898 16 1 0 2.058363 -1.077952 -1.208908 17 6 0 1.293888 1.364055 -0.323465 18 1 0 2.034519 1.073823 -1.060924 19 1 0 1.380135 2.411830 -0.060050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466647 0.000000 3 C 2.507163 1.460040 0.000000 4 C 2.856671 2.454902 1.352990 0.000000 5 C 2.456141 2.855620 2.436641 1.450924 0.000000 6 C 1.461438 2.506756 2.830337 2.436451 1.352673 7 H 3.480813 2.182911 1.090015 2.135283 3.439293 8 H 3.945128 3.456052 2.137067 1.089587 2.181685 9 H 3.457369 3.944054 3.396411 2.181562 1.089597 10 H 2.183664 3.480415 3.920207 3.439171 2.135136 11 S 2.789432 2.755310 3.874576 4.696495 4.719052 12 O 3.886291 3.857047 5.093709 6.026756 6.047764 13 O 3.274843 3.228264 3.902845 4.481580 4.518589 14 C 2.455081 1.368569 2.467120 3.695172 4.215332 15 H 3.443297 2.143664 2.714093 4.050930 4.858025 16 H 2.810907 2.175627 3.453136 4.612960 4.941342 17 C 1.365494 2.456179 3.755878 4.213365 3.692387 18 H 2.176310 2.809707 4.247285 4.943131 4.616744 19 H 2.142060 3.443917 4.623694 4.855926 4.048839 6 7 8 9 10 6 C 0.000000 7 H 3.920253 0.000000 8 H 3.396246 2.494907 0.000000 9 H 2.136841 4.308113 2.462066 0.000000 10 H 1.089965 5.010047 4.308077 2.494930 0.000000 11 S 3.927010 4.359305 5.656260 5.688551 4.442218 12 O 5.141614 5.464387 6.999202 7.030344 5.543656 13 O 3.983994 4.376154 5.301424 5.355252 4.504966 14 C 3.756926 2.681041 4.597883 5.303185 4.625615 15 H 4.625252 2.480774 4.778516 5.919214 5.566173 16 H 4.248247 3.705812 5.565654 6.025007 4.956608 17 C 2.464404 4.625213 5.301090 4.594943 2.677828 18 H 3.457711 4.954601 6.026959 5.570451 3.711477 19 H 2.712780 5.564718 5.916780 4.776448 2.479767 11 12 13 14 15 11 S 0.000000 12 O 1.424655 0.000000 13 O 1.422702 2.577114 0.000000 14 C 2.360000 3.077975 3.200357 0.000000 15 H 2.955891 3.543855 3.585193 1.084571 0.000000 16 H 2.466075 2.701629 3.661801 1.086687 1.796158 17 C 2.442749 3.156049 3.294645 2.837324 3.903592 18 H 2.485875 2.726363 3.687607 2.695059 3.722600 19 H 3.067870 3.658090 3.728594 3.902341 4.954553 16 17 18 19 16 H 0.000000 17 C 2.707735 0.000000 18 H 2.156989 1.084719 0.000000 19 H 3.736100 1.083817 1.794500 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667403 0.781273 -0.615095 2 6 0 -0.636388 -0.683000 -0.692533 3 6 0 -1.764193 -1.420594 -0.130636 4 6 0 -2.823156 -0.782269 0.418654 5 6 0 -2.857254 0.666437 0.491248 6 6 0 -1.830214 1.405337 0.012770 7 1 0 -1.721465 -2.508328 -0.186682 8 1 0 -3.674135 -1.329037 0.823720 9 1 0 -3.732678 1.129304 0.945790 10 1 0 -1.838881 2.494015 0.065010 11 16 0 1.810660 -0.018263 0.385343 12 8 0 3.119457 0.026406 -0.175635 13 8 0 1.408852 -0.137504 1.744907 14 6 0 0.507359 -1.321937 -1.088238 15 1 0 0.639734 -2.387863 -0.937993 16 1 0 1.205201 -0.931354 -1.824003 17 6 0 0.440726 1.510653 -0.938560 18 1 0 1.181357 1.220421 -1.676019 19 1 0 0.526973 2.558428 -0.675145 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9768551 0.7023246 0.6570844 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.261208990285 1.476392048422 -1.162361138656 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.202598946817 -1.290682901386 -1.308697750934 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -3.333841433689 -2.684533703028 -0.246866306044 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -5.334991570267 -1.478274404822 0.791141361489 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -5.399427637409 1.259383177881 0.928324140379 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -3.458603404484 2.655701948952 0.024131759769 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -3.253097076232 -4.740053062986 -0.352777896888 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -6.943108755106 -2.511516291990 1.556605167232 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -7.053739306821 2.134074931760 1.787284036274 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -3.474981800251 4.713005214740 0.122851052951 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S11 Shell 11 SPD 6 bf 29 - 37 3.421651522109 -0.034511707719 0.728192694276 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O12 Shell 12 SP 6 bf 38 - 41 5.894919409933 0.049900636463 -0.331902092298 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O13 Shell 13 SP 6 bf 42 - 45 2.662344459371 -0.259844592970 3.297396314407 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 0.958769730289 -2.498098701131 -2.056471830348 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 1.208922363590 -4.512406902107 -1.772549927512 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 2.277499944312 -1.760003709633 -3.446866178510 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 0.832851246248 2.854720637089 -1.773621402229 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 2.232441038929 2.306261736905 -3.167216946461 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 0.995834321895 4.834728447014 -1.275839192935 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 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 337.5241245221 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) = 0.374081381631E-02 A.U. after 21 cycles NFock= 20 Conv=0.70D-08 -V/T= 1.0001 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 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= 57 RMS=1.45D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=7.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.87D-04 Max=4.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.06D-05 Max=5.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.55D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.15D-07 Max=9.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.99D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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 -- -1.17796 -1.10891 -1.09281 -1.03210 -0.99875 Alpha occ. eigenvalues -- -0.91170 -0.85774 -0.78181 -0.73659 -0.73046 Alpha occ. eigenvalues -- -0.64128 -0.62061 -0.60250 -0.55361 -0.55163 Alpha occ. eigenvalues -- -0.54172 -0.53770 -0.53232 -0.52076 -0.51067 Alpha occ. eigenvalues -- -0.48247 -0.46647 -0.44275 -0.43358 -0.43044 Alpha occ. eigenvalues -- -0.41487 -0.40143 -0.33301 -0.32687 Alpha virt. eigenvalues -- -0.05296 -0.01491 0.01758 0.02743 0.04356 Alpha virt. eigenvalues -- 0.08166 0.10361 0.12925 0.13319 0.14636 Alpha virt. eigenvalues -- 0.15851 0.17086 0.17721 0.18393 0.19696 Alpha virt. eigenvalues -- 0.19766 0.20255 0.20415 0.20832 0.21371 Alpha virt. eigenvalues -- 0.21487 0.21496 0.22087 0.29287 0.29744 Alpha virt. eigenvalues -- 0.30418 0.30739 0.34129 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17796 -1.10891 -1.09281 -1.03210 -0.99875 1 1 C 1S 0.05795 0.41208 -0.06039 -0.24881 -0.30591 2 1PX 0.02391 -0.02678 0.00121 -0.18460 0.00163 3 1PY -0.01022 -0.06037 0.00439 0.01825 -0.20333 4 1PZ 0.00243 0.02870 0.00479 0.06936 -0.02714 5 2 C 1S 0.06116 0.41296 -0.05811 -0.25215 0.29970 6 1PX 0.02583 -0.02895 0.00192 -0.18464 0.00532 7 1PY 0.00883 0.05537 -0.00630 -0.03131 -0.20515 8 1PZ 0.00398 0.03545 0.00480 0.06674 0.00742 9 3 C 1S 0.01850 0.32740 -0.04543 0.17409 0.38010 10 1PX 0.00975 0.01421 0.00026 -0.15368 0.03611 11 1PY 0.00730 0.11637 -0.01562 0.05704 0.00537 12 1PZ -0.00253 -0.00215 0.00112 0.07451 -0.01722 13 4 C 1S 0.00851 0.29681 -0.04405 0.38773 0.17422 14 1PX 0.00566 0.09737 -0.01295 0.03630 0.07822 15 1PY 0.00174 0.04870 -0.00741 0.06592 -0.11441 16 1PZ -0.00225 -0.04656 0.00672 -0.01711 -0.04322 17 5 C 1S 0.00834 0.29665 -0.04459 0.38894 -0.16892 18 1PX 0.00554 0.09939 -0.01362 0.03999 -0.07282 19 1PY -0.00139 -0.03928 0.00569 -0.06121 -0.12280 20 1PZ -0.00234 -0.05081 0.00749 -0.02370 0.03111 21 6 C 1S 0.01719 0.32669 -0.04725 0.17744 -0.37912 22 1PX 0.00911 0.01928 -0.00116 -0.14997 -0.03907 23 1PY -0.00662 -0.11462 0.01544 -0.07133 0.00109 24 1PZ -0.00300 -0.01357 0.00279 0.06760 0.01859 25 7 H 1S 0.00639 0.10024 -0.01426 0.04518 0.17352 26 8 H 1S 0.00152 0.08423 -0.01298 0.14414 0.07004 27 9 H 1S 0.00148 0.08418 -0.01315 0.14459 -0.06785 28 10 H 1S 0.00569 0.10001 -0.01509 0.04675 -0.17354 29 11 S 1S 0.63465 -0.02824 -0.00725 -0.01951 0.00059 30 1PX 0.15115 -0.11779 -0.30409 0.09416 -0.00304 31 1PY -0.01596 -0.00222 -0.03074 -0.00159 -0.04588 32 1PZ 0.14197 0.00098 0.36700 0.06999 -0.00777 33 1D 0 0.04141 0.00530 0.07485 0.00318 -0.00022 34 1D+1 -0.07535 0.01502 0.00902 -0.01563 0.00107 35 1D-1 -0.01056 0.00045 -0.00785 -0.00158 0.00356 36 1D+2 0.05207 -0.01220 -0.04324 0.00713 -0.00001 37 1D-2 0.00652 -0.00087 -0.00054 0.00075 0.00405 38 12 O 1S 0.42913 -0.15453 -0.57034 0.08844 -0.00224 39 1PX -0.22576 0.04671 0.17773 -0.00903 -0.00002 40 1PY -0.01092 0.00219 0.00364 -0.00146 -0.01100 41 1PZ 0.12514 -0.03180 -0.04537 0.03023 -0.00193 42 13 O 1S 0.44614 0.02083 0.58762 0.05949 -0.00600 43 1PX 0.09932 -0.01862 0.03100 0.02527 -0.00140 44 1PY 0.02056 0.00026 0.01587 0.00146 -0.01105 45 1PZ -0.24322 -0.00843 -0.17990 -0.00464 -0.00015 46 14 C 1S 0.06949 0.20248 -0.05160 -0.31941 0.30306 47 1PX 0.00839 -0.09028 -0.00088 0.05697 -0.09965 48 1PY 0.02574 0.06209 -0.01429 -0.07805 -0.00536 49 1PZ 0.02088 0.03432 0.00587 -0.01470 0.03580 50 15 H 1S 0.02411 0.06602 -0.01720 -0.10736 0.14048 51 16 H 1S 0.03970 0.07063 -0.03761 -0.14378 0.09283 52 17 C 1S 0.06092 0.20164 -0.05234 -0.31339 -0.30809 53 1PX 0.00673 -0.08676 0.00065 0.05200 0.10188 54 1PY -0.02615 -0.06958 0.01374 0.08178 0.00478 55 1PZ 0.01443 0.02737 0.00551 -0.00608 -0.03655 56 18 H 1S 0.03677 0.07049 -0.03682 -0.14205 -0.09403 57 19 H 1S 0.02002 0.06564 -0.01765 -0.10470 -0.14198 6 7 8 9 10 O O O O O Eigenvalues -- -0.91170 -0.85774 -0.78181 -0.73659 -0.73046 1 1 C 1S -0.13589 -0.19289 0.20763 -0.20247 -0.06317 2 1PX -0.15523 0.21391 0.04609 0.14267 -0.00320 3 1PY -0.09304 0.08111 -0.30798 -0.10610 -0.06599 4 1PZ 0.05579 -0.08185 -0.04820 -0.07895 0.04054 5 2 C 1S 0.12816 -0.19973 0.20911 0.21166 0.00459 6 1PX 0.16100 0.21437 0.03248 -0.12308 -0.05427 7 1PY -0.08006 -0.05825 0.31207 -0.13676 0.01958 8 1PZ -0.06558 -0.08852 -0.01591 0.04600 0.07184 9 3 C 1S -0.28608 -0.18853 -0.28811 0.11907 0.06224 10 1PX 0.16506 -0.15142 0.01567 0.25710 0.03302 11 1PY -0.00577 -0.02398 0.19977 -0.00214 0.00894 12 1PZ -0.07853 0.08154 -0.00426 -0.13411 -0.00612 13 4 C 1S -0.27936 0.29756 0.10002 -0.23325 -0.07346 14 1PX -0.06981 -0.15663 -0.11128 0.05331 0.06675 15 1PY 0.18413 0.10704 0.19766 0.15492 -0.00275 16 1PZ 0.04283 0.08418 0.06103 -0.02247 -0.02872 17 5 C 1S 0.28605 0.29081 0.10153 0.24582 0.00938 18 1PX 0.05920 -0.15182 -0.10198 -0.08028 0.04005 19 1PY 0.18873 -0.12656 -0.20687 0.13798 0.05816 20 1PZ -0.02297 0.07264 0.04061 0.04533 -0.01293 21 6 C 1S 0.28384 -0.19149 -0.28814 -0.13283 0.01542 22 1PX -0.16866 -0.14652 0.02338 -0.25402 -0.05467 23 1PY -0.02129 0.00890 -0.19758 -0.02226 -0.01530 24 1PZ 0.07910 0.08005 -0.02369 0.12753 0.03702 25 7 H 1S -0.11824 -0.07454 -0.24914 0.06554 0.02263 26 8 H 1S -0.13676 0.19086 0.05174 -0.18308 -0.07140 27 9 H 1S 0.14036 0.18707 0.05277 0.19765 -0.00417 28 10 H 1S 0.11734 -0.07579 -0.24933 -0.06835 -0.00198 29 11 S 1S 0.00410 0.08815 -0.00361 -0.08895 0.49841 30 1PX -0.00547 -0.07579 -0.00530 0.01423 -0.06462 31 1PY -0.06451 0.00081 0.00471 0.08374 0.01942 32 1PZ -0.01026 -0.06835 0.00322 0.02031 -0.05360 33 1D 0 0.00029 0.00214 -0.00234 0.00030 -0.00662 34 1D+1 0.00146 0.01155 -0.00041 -0.00243 0.00956 35 1D-1 0.00552 0.00109 -0.00035 -0.00664 0.00072 36 1D+2 -0.00024 -0.01030 0.00613 0.00193 -0.00894 37 1D-2 0.00477 -0.00064 -0.00004 -0.00084 -0.00089 38 12 O 1S -0.00651 -0.11589 0.02508 0.08920 -0.49124 39 1PX -0.00078 -0.02721 0.00501 0.04641 -0.26420 40 1PY -0.01919 0.00032 0.00187 0.04366 -0.00003 41 1PZ -0.00318 -0.02634 0.00367 -0.01083 0.09550 42 13 O 1S -0.00622 -0.05561 -0.00801 0.08657 -0.49236 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0.98441 23 1PY 1.07252 24 1PZ 1.00444 25 7 H 1S 0.84399 26 8 H 1S 0.84969 27 9 H 1S 0.84955 28 10 H 1S 0.84436 29 11 S 1S 1.83006 30 1PX 0.82190 31 1PY 0.75754 32 1PZ 0.81217 33 1D 0 0.10738 34 1D+1 0.20862 35 1D-1 0.05498 36 1D+2 0.06996 37 1D-2 0.04628 38 12 O 1S 1.87407 39 1PX 1.52446 40 1PY 1.63189 41 1PZ 1.63044 42 13 O 1S 1.87454 43 1PX 1.65780 44 1PY 1.62227 45 1PZ 1.47731 46 14 C 1S 1.13269 47 1PX 1.05824 48 1PY 1.13885 49 1PZ 1.08086 50 15 H 1S 0.83370 51 16 H 1S 0.82253 52 17 C 1S 1.13214 53 1PX 1.05996 54 1PY 1.12526 55 1PZ 1.08363 56 18 H 1S 0.82486 57 19 H 1S 0.83480 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.945616 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.942003 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174369 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.123000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125660 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172563 7 H 0.000000 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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 0.843989 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849691 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849549 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844364 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.708883 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.660856 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.631922 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.410647 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.833700 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.822534 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.400999 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824858 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 S 0.000000 12 O 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 0.834797 Mulliken charges: 1 1 C 0.054384 2 C 0.057997 3 C -0.174369 4 C -0.123000 5 C -0.125660 6 C -0.172563 7 H 0.156011 8 H 0.150309 9 H 0.150451 10 H 0.155636 11 S 1.291117 12 O -0.660856 13 O -0.631922 14 C -0.410647 15 H 0.166300 16 H 0.177466 17 C -0.400999 18 H 0.175142 19 H 0.165203 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054384 2 C 0.057997 3 C -0.018357 4 C 0.027309 5 C 0.024790 6 C -0.016927 11 S 1.291117 12 O -0.660856 13 O -0.631922 14 C -0.066881 17 C -0.060654 APT charges: 1 1 C 0.054384 2 C 0.057997 3 C -0.174369 4 C -0.123000 5 C -0.125660 6 C -0.172563 7 H 0.156011 8 H 0.150309 9 H 0.150451 10 H 0.155636 11 S 1.291117 12 O -0.660856 13 O -0.631922 14 C -0.410647 15 H 0.166300 16 H 0.177466 17 C -0.400999 18 H 0.175142 19 H 0.165203 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.054384 2 C 0.057997 3 C -0.018357 4 C 0.027309 5 C 0.024790 6 C -0.016927 11 S 1.291117 12 O -0.660856 13 O -0.631922 14 C -0.066881 17 C -0.060654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2701 Y= 0.1832 Z= -1.9156 Tot= 3.7944 N-N= 3.375241245221D+02 E-N=-6.031570817879D+02 KE=-3.433666741454D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177964 -0.910588 2 O -1.108912 -1.100608 3 O -1.092805 -0.872696 4 O -1.032099 -1.025053 5 O -0.998745 -1.003522 6 O -0.911701 -0.910720 7 O -0.857739 -0.858762 8 O -0.781806 -0.776725 9 O -0.736587 -0.731989 10 O -0.730457 -0.610239 11 O -0.641284 -0.624134 12 O -0.620614 -0.576905 13 O -0.602496 -0.607953 14 O -0.553610 -0.443055 15 O -0.551629 -0.430902 16 O -0.541721 -0.435488 17 O -0.537696 -0.519017 18 O -0.532323 -0.419240 19 O -0.520762 -0.531112 20 O -0.510675 -0.481420 21 O -0.482473 -0.441486 22 O -0.466469 -0.448525 23 O -0.442752 -0.438196 24 O -0.433584 -0.269468 25 O -0.430437 -0.269551 26 O -0.414868 -0.386033 27 O -0.401427 -0.406865 28 O -0.333005 -0.323379 29 O -0.326872 -0.314700 30 V -0.052963 -0.297736 31 V -0.014906 -0.168466 32 V 0.017576 -0.260329 33 V 0.027432 -0.236489 34 V 0.043563 -0.100665 35 V 0.081658 -0.238620 36 V 0.103605 -0.034104 37 V 0.129250 -0.215918 38 V 0.133193 -0.208758 39 V 0.146360 -0.230013 40 V 0.158511 -0.196518 41 V 0.170863 -0.215596 42 V 0.177211 -0.197669 43 V 0.183929 -0.208560 44 V 0.196961 -0.235064 45 V 0.197663 -0.221608 46 V 0.202551 -0.239856 47 V 0.204148 -0.242469 48 V 0.208317 -0.268362 49 V 0.213707 -0.225752 50 V 0.214866 -0.230162 51 V 0.214961 -0.231192 52 V 0.220874 -0.230770 53 V 0.292871 -0.070995 54 V 0.297435 -0.123936 55 V 0.304184 -0.090338 56 V 0.307390 -0.106301 57 V 0.341286 -0.038106 Total kinetic energy from orbitals=-3.433666741454D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.999 2.402 80.458 -30.862 -0.546 56.368 Calling FoFJK, ICntrl= 100147 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 -0.000001100 0.000001308 0.000008068 2 6 -0.000003414 0.000006575 0.000010906 3 6 0.000027167 0.000012327 -0.000009373 4 6 -0.000005714 0.000017183 0.000000128 5 6 -0.000007672 -0.000018680 0.000000997 6 6 0.000025563 -0.000008180 -0.000014076 7 1 -0.000000417 0.000000655 0.000001171 8 1 0.000000036 -0.000000023 -0.000000525 9 1 0.000000737 -0.000000225 0.000000229 10 1 0.000001595 -0.000000779 0.000001411 11 16 0.005483527 0.000892410 0.005855457 12 8 -0.000000912 -0.000005058 -0.000002284 13 8 0.000004761 -0.000007738 -0.000001353 14 6 -0.003307273 -0.003310319 -0.003739614 15 1 -0.000012153 0.000001766 -0.000004183 16 1 -0.000001883 -0.000003824 0.000002696 17 6 -0.002204687 0.002420203 -0.002112276 18 1 0.000005268 0.000007211 0.000003946 19 1 -0.000003429 -0.000004812 -0.000001325 ------------------------------------------------------------------- Cartesian Forces: Max 0.005855457 RMS 0.001427892 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004349600 RMS 0.000568694 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02382 0.00508 0.00592 0.00705 0.00821 Eigenvalues --- 0.00865 0.01057 0.01388 0.01490 0.01585 Eigenvalues --- 0.01757 0.01962 0.02032 0.02226 0.02303 Eigenvalues --- 0.02550 0.02864 0.03013 0.03200 0.03497 Eigenvalues --- 0.03600 0.04288 0.06526 0.07907 0.10220 Eigenvalues --- 0.10354 0.10916 0.11042 0.11053 0.11465 Eigenvalues --- 0.14751 0.14852 0.15957 0.22808 0.23479 Eigenvalues --- 0.25900 0.26182 0.26976 0.27102 0.27502 Eigenvalues --- 0.27975 0.30258 0.36643 0.38648 0.42325 Eigenvalues --- 0.49906 0.52515 0.57227 0.61382 0.64378 Eigenvalues --- 0.70768 Eigenvectors required to have negative eigenvalues: R17 R15 D21 D10 D24 1 -0.51922 -0.51505 -0.30862 0.29875 -0.24614 D13 R18 R16 A28 A19 1 0.24073 -0.13021 -0.12368 0.10403 -0.08347 RFO step: Lambda0=1.050058177D-03 Lambda=-3.98119318D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03032291 RMS(Int)= 0.00079065 Iteration 2 RMS(Cart)= 0.00070539 RMS(Int)= 0.00028668 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00028668 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77156 0.00061 0.00000 -0.01387 -0.01400 2.75756 R2 2.76172 -0.00004 0.00000 -0.00782 -0.00783 2.75388 R3 2.58041 0.00036 0.00000 0.01654 0.01671 2.59713 R4 2.75908 -0.00005 0.00000 -0.00586 -0.00591 2.75317 R5 2.58622 0.00028 0.00000 0.01232 0.01207 2.59829 R6 2.55678 0.00002 0.00000 0.00383 0.00385 2.56063 R7 2.05983 0.00000 0.00000 -0.00025 -0.00025 2.05958 R8 2.74185 0.00003 0.00000 -0.00572 -0.00565 2.73620 R9 2.05902 0.00000 0.00000 -0.00013 -0.00013 2.05889 R10 2.55618 0.00003 0.00000 0.00427 0.00432 2.56051 R11 2.05904 0.00000 0.00000 -0.00008 -0.00008 2.05896 R12 2.05974 0.00000 0.00000 -0.00017 -0.00017 2.05957 R13 2.69221 0.00000 0.00000 0.00267 0.00267 2.69488 R14 2.68852 0.00000 0.00000 0.00315 0.00315 2.69167 R15 4.45975 0.00435 0.00000 -0.00856 -0.00858 4.45118 R16 4.66021 0.00114 0.00000 0.01522 0.01537 4.67557 R17 4.61613 0.00286 0.00000 -0.15404 -0.15453 4.46159 R18 4.69762 0.00072 0.00000 -0.01776 -0.01751 4.68012 R19 2.04954 0.00000 0.00000 -0.00066 -0.00066 2.04888 R20 2.05354 -0.00012 0.00000 -0.00102 -0.00109 2.05245 R21 2.04982 -0.00002 0.00000 0.00176 0.00222 2.05204 R22 2.04812 -0.00001 0.00000 0.00026 0.00026 2.04837 A1 2.05538 -0.00007 0.00000 0.00361 0.00356 2.05894 A2 2.09858 0.00012 0.00000 -0.00813 -0.00839 2.09018 A3 2.11692 -0.00002 0.00000 0.00187 0.00205 2.11896 A4 2.05750 -0.00004 0.00000 0.00218 0.00235 2.05985 A5 2.09330 0.00004 0.00000 -0.00422 -0.00489 2.08841 A6 2.11879 0.00002 0.00000 0.00034 0.00080 2.11959 A7 2.12056 -0.00001 0.00000 -0.00175 -0.00188 2.11868 A8 2.04212 0.00001 0.00000 0.00265 0.00272 2.04483 A9 2.12041 0.00000 0.00000 -0.00094 -0.00087 2.11954 A10 2.10572 0.00006 0.00000 -0.00107 -0.00108 2.10464 A11 2.12406 -0.00003 0.00000 -0.00133 -0.00133 2.12273 A12 2.05340 -0.00003 0.00000 0.00240 0.00241 2.05581 A13 2.10584 0.00006 0.00000 -0.00101 -0.00099 2.10485 A14 2.05320 -0.00003 0.00000 0.00252 0.00250 2.05570 A15 2.12414 -0.00003 0.00000 -0.00151 -0.00152 2.12262 A16 2.12096 0.00000 0.00000 -0.00208 -0.00214 2.11883 A17 2.04141 0.00000 0.00000 0.00318 0.00321 2.04462 A18 2.12071 0.00000 0.00000 -0.00114 -0.00111 2.11960 A19 2.26318 -0.00004 0.00000 -0.02322 -0.02352 2.23966 A20 1.85333 0.00021 0.00000 0.02141 0.02121 1.87454 A21 1.45492 0.00028 0.00000 0.02339 0.02327 1.47819 A22 1.85686 0.00019 0.00000 0.01703 0.01673 1.87358 A23 1.46100 0.00022 0.00000 0.01670 0.01674 1.47774 A24 1.97623 0.00005 0.00000 0.00665 0.00691 1.98314 A25 2.42762 -0.00020 0.00000 0.00573 0.00592 2.43354 A26 1.99543 0.00005 0.00000 -0.01806 -0.01799 1.97744 A27 2.43827 -0.00012 0.00000 -0.01066 -0.01141 2.42686 A28 1.26362 -0.00080 0.00000 0.01961 0.01907 1.28270 A29 1.17850 -0.00047 0.00000 0.01155 0.01232 1.19081 A30 1.16854 -0.00041 0.00000 0.02181 0.02134 1.18988 A31 0.90134 -0.00007 0.00000 0.01328 0.01421 0.91555 A32 1.59389 0.00056 0.00000 0.00588 0.00603 1.59992 A33 2.11857 0.00009 0.00000 -0.00461 -0.00445 2.11412 A34 2.17080 0.00016 0.00000 -0.00485 -0.00520 2.16560 A35 1.97035 -0.00004 0.00000 0.00523 0.00498 1.97533 A36 1.94837 0.00001 0.00000 0.00185 0.00169 1.95005 A37 1.56320 0.00076 0.00000 0.03260 0.03310 1.59630 A38 2.18001 0.00006 0.00000 -0.01099 -0.01228 2.16773 A39 2.12162 0.00009 0.00000 -0.00642 -0.00649 2.11514 A40 2.01389 -0.00035 0.00000 -0.04110 -0.04121 1.97268 A41 1.94934 -0.00004 0.00000 0.00141 0.00074 1.95008 D1 -0.00635 -0.00002 0.00000 0.00887 0.00890 0.00255 D2 -2.97399 -0.00019 0.00000 0.01962 0.01944 -2.95455 D3 2.96945 0.00020 0.00000 -0.00862 -0.00847 2.96098 D4 0.00181 0.00003 0.00000 0.00213 0.00207 0.00388 D5 -0.01693 0.00007 0.00000 -0.01068 -0.01069 -0.02762 D6 3.13966 0.00007 0.00000 -0.00787 -0.00788 3.13178 D7 -2.99089 -0.00016 0.00000 0.00800 0.00802 -2.98287 D8 0.16570 -0.00016 0.00000 0.01081 0.01083 0.17653 D9 -0.79609 -0.00013 0.00000 0.00598 0.00603 -0.79006 D10 0.54557 -0.00075 0.00000 0.10644 0.10595 0.65153 D11 -2.88876 -0.00028 0.00000 0.03550 0.03541 -2.85335 D12 2.17377 0.00009 0.00000 -0.01202 -0.01185 2.16192 D13 -2.76775 -0.00053 0.00000 0.08845 0.08807 -2.67969 D14 0.08110 -0.00006 0.00000 0.01750 0.01752 0.09862 D15 0.02598 -0.00005 0.00000 -0.00186 -0.00187 0.02411 D16 -3.13082 -0.00005 0.00000 -0.00411 -0.00413 -3.13495 D17 2.99094 0.00013 0.00000 -0.01325 -0.01320 2.97774 D18 -0.16586 0.00013 0.00000 -0.01549 -0.01546 -0.18132 D19 0.83055 -0.00026 0.00000 -0.04327 -0.04288 0.78766 D20 2.89051 0.00012 0.00000 -0.03436 -0.03414 2.85637 D21 -0.59750 0.00107 0.00000 -0.06216 -0.06194 -0.65943 D22 -2.13084 -0.00043 0.00000 -0.03230 -0.03210 -2.16295 D23 -0.07088 -0.00005 0.00000 -0.02339 -0.02336 -0.09424 D24 2.72430 0.00090 0.00000 -0.05119 -0.05115 2.67314 D25 -0.02258 0.00006 0.00000 -0.00392 -0.00391 -0.02650 D26 3.12326 0.00002 0.00000 -0.00298 -0.00299 3.12027 D27 3.13490 0.00006 0.00000 -0.00161 -0.00159 3.13331 D28 -0.00244 0.00002 0.00000 -0.00067 -0.00066 -0.00310 D29 -0.00157 0.00000 0.00000 0.00245 0.00244 0.00087 D30 -3.13886 -0.00004 0.00000 0.00303 0.00302 -3.13584 D31 3.13594 0.00004 0.00000 0.00154 0.00154 3.13748 D32 -0.00135 0.00000 0.00000 0.00212 0.00212 0.00077 D33 0.02152 -0.00006 0.00000 0.00506 0.00505 0.02657 D34 -3.13575 -0.00006 0.00000 0.00216 0.00216 -3.13359 D35 -3.12456 -0.00002 0.00000 0.00447 0.00446 -3.12010 D36 0.00136 -0.00002 0.00000 0.00157 0.00157 0.00292 D37 -2.68216 0.00050 0.00000 -0.00096 -0.00091 -2.68307 D38 1.41736 0.00011 0.00000 -0.00056 -0.00074 1.41662 D39 1.01807 0.00024 0.00000 0.00176 0.00206 1.02014 D40 -1.16559 -0.00015 0.00000 0.00216 0.00222 -1.16337 D41 -0.89348 0.00047 0.00000 0.01619 0.01640 -0.87707 D42 -3.07714 0.00008 0.00000 0.01659 0.01657 -3.06058 D43 -1.35743 0.00047 0.00000 0.01229 0.01304 -1.34440 D44 2.74208 0.00008 0.00000 0.01269 0.01320 2.75529 D45 2.67710 -0.00054 0.00000 0.00767 0.00798 2.68509 D46 -1.42176 -0.00011 0.00000 0.00566 0.00549 -1.41627 D47 -0.99359 -0.00028 0.00000 -0.03351 -0.03298 -1.02657 D48 1.19073 0.00015 0.00000 -0.03552 -0.03548 1.15525 D49 0.89313 -0.00053 0.00000 -0.01545 -0.01527 0.87785 D50 3.07745 -0.00010 0.00000 -0.01746 -0.01777 3.05968 D51 1.36529 -0.00059 0.00000 -0.01983 -0.01948 1.34582 D52 -2.73357 -0.00016 0.00000 -0.02184 -0.02197 -2.75554 Item Value Threshold Converged? Maximum Force 0.004350 0.000450 NO RMS Force 0.000569 0.000300 NO Maximum Displacement 0.141338 0.001800 NO RMS Displacement 0.030295 0.001200 NO Predicted change in Energy= 3.425428D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185543 0.619823 0.008959 2 6 0 0.207636 -0.836761 -0.076196 3 6 0 -0.925174 -1.571622 0.470906 4 6 0 -1.985058 -0.929252 1.018721 5 6 0 -2.006325 0.515931 1.105352 6 6 0 -0.967324 1.250185 0.639232 7 1 0 -0.891184 -2.659013 0.405570 8 1 0 -2.842900 -1.474327 1.411211 9 1 0 -2.878840 0.984714 1.559321 10 1 0 -0.965609 2.338127 0.704112 11 16 0 2.664369 -0.130059 0.968950 12 8 0 3.980352 -0.077236 0.422076 13 8 0 2.279345 -0.209309 2.338004 14 6 0 1.362326 -1.478538 -0.457403 15 1 0 1.497685 -2.539922 -0.282242 16 1 0 2.042767 -1.106487 -1.217805 17 6 0 1.316594 1.338241 -0.296669 18 1 0 2.009022 1.077645 -1.091529 19 1 0 1.421395 2.374622 0.003139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459238 0.000000 3 C 2.499904 1.456915 0.000000 4 C 2.851449 2.452612 1.355025 0.000000 5 C 2.452990 2.850869 2.435012 1.447933 0.000000 6 C 1.457293 2.499542 2.827137 2.435105 1.354962 7 H 3.473817 2.181766 1.089882 2.136489 3.437077 8 H 3.939955 3.453208 2.138063 1.089518 2.180489 9 H 3.453580 3.939419 3.396514 2.180449 1.089554 10 H 2.181962 3.473514 3.916907 3.437153 2.136466 11 S 2.761971 2.761755 3.900125 4.717876 4.717128 12 O 3.880352 3.880533 5.128330 6.055414 6.054670 13 O 3.239740 3.242535 3.951062 4.521499 4.518006 14 C 2.450597 1.374956 2.470441 3.699410 4.215201 15 H 3.433730 2.146494 2.715710 4.051698 4.851983 16 H 2.816802 2.178010 3.446269 4.610513 4.942109 17 C 1.374339 2.451332 3.752599 4.215766 3.699142 18 H 2.178473 2.817949 4.250802 4.943021 4.611379 19 H 2.146318 3.434018 4.614979 4.852928 4.052020 6 7 8 9 10 6 C 0.000000 7 H 3.916915 0.000000 8 H 3.396572 2.494793 0.000000 9 H 2.137974 4.307976 2.463759 0.000000 10 H 1.089877 5.006603 4.308018 2.494707 0.000000 11 S 3.899100 4.399428 5.686182 5.684930 4.397593 12 O 5.127251 5.513412 7.034701 7.033462 5.511448 13 O 3.944212 4.448326 5.356922 5.351534 4.437202 14 C 3.751773 2.686363 4.601702 5.303044 4.619018 15 H 4.614140 2.488767 4.779535 5.913407 5.553024 16 H 4.250074 3.695098 5.560285 6.025592 4.960792 17 C 2.469807 4.620115 5.303658 4.601234 2.685105 18 H 3.447308 4.961361 6.026393 5.561190 3.696156 19 H 2.715686 5.554048 5.914498 4.779703 2.488067 11 12 13 14 15 11 S 0.000000 12 O 1.426069 0.000000 13 O 1.424371 2.565472 0.000000 14 C 2.355461 3.096965 3.204086 0.000000 15 H 2.955347 3.567145 3.592831 1.084223 0.000000 16 H 2.474206 2.739124 3.674870 1.086109 1.796421 17 C 2.360973 3.100932 3.203639 2.821732 3.882415 18 H 2.476611 2.740601 3.673012 2.711899 3.742084 19 H 2.958243 3.568667 3.586694 3.881034 4.923414 16 17 18 19 16 H 0.000000 17 C 2.711551 0.000000 18 H 2.188039 1.085895 0.000000 19 H 3.740979 1.083953 1.796038 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655225 0.728002 -0.647172 2 6 0 -0.655916 -0.731232 -0.643858 3 6 0 -1.802093 -1.413808 -0.058222 4 6 0 -2.853539 -0.722949 0.445036 5 6 0 -2.852208 0.724983 0.443890 6 6 0 -1.800115 1.413327 -0.061287 7 1 0 -1.785108 -2.503557 -0.057434 8 1 0 -3.721248 -1.229775 0.866056 9 1 0 -3.718738 1.233983 0.864809 10 1 0 -1.781389 2.503042 -0.062408 11 16 0 1.808107 -0.000889 0.367320 12 8 0 3.126628 -0.001858 -0.175980 13 8 0 1.417188 0.009022 1.736961 14 6 0 0.489761 -1.412878 -0.980437 15 1 0 0.607690 -2.463673 -0.740726 16 1 0 1.178612 -1.098272 -1.758987 17 6 0 0.488104 1.408834 -0.990792 18 1 0 1.179036 1.089757 -1.765369 19 1 0 0.608281 2.459723 -0.753843 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0117626 0.7020827 0.6551272 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 337.8472995228 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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999429 0.033412 0.000232 0.005053 Ang= 3.87 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) = 0.398368408344E-02 A.U. after 17 cycles NFock= 16 Conv=0.55D-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 -0.001705307 -0.001162494 0.000528775 2 6 -0.001184655 0.001044058 0.000621004 3 6 0.000447612 0.000037599 -0.000351159 4 6 -0.000249644 0.000533568 0.000130970 5 6 -0.000264596 -0.000556522 0.000085988 6 6 0.000514033 0.000002172 -0.000477381 7 1 0.000008443 0.000009603 0.000007747 8 1 0.000009036 0.000005628 0.000007492 9 1 0.000016200 -0.000007917 0.000009233 10 1 0.000003386 -0.000006843 0.000009310 11 16 -0.001099521 0.000247087 -0.000852580 12 8 -0.000071877 -0.000057374 0.000003804 13 8 0.000079678 -0.000094571 -0.000067411 14 6 0.001692992 -0.000196443 0.000300376 15 1 -0.000008546 0.000018425 0.000014946 16 1 -0.000124767 -0.000079882 -0.000241571 17 6 0.002316289 0.000029033 0.000717100 18 1 -0.000241350 0.000083647 -0.000335205 19 1 -0.000137407 0.000151229 -0.000111439 ------------------------------------------------------------------- Cartesian Forces: Max 0.002316289 RMS 0.000595316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001469436 RMS 0.000241744 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03160 0.00523 0.00598 0.00718 0.00822 Eigenvalues --- 0.00914 0.01057 0.01382 0.01543 0.01613 Eigenvalues --- 0.01756 0.01963 0.02047 0.02226 0.02303 Eigenvalues --- 0.02549 0.02864 0.03013 0.03190 0.03502 Eigenvalues --- 0.03609 0.04320 0.06511 0.07892 0.10211 Eigenvalues --- 0.10354 0.10915 0.11042 0.11053 0.11460 Eigenvalues --- 0.14751 0.14851 0.15952 0.22800 0.23467 Eigenvalues --- 0.25898 0.26181 0.26971 0.27099 0.27501 Eigenvalues --- 0.27975 0.30245 0.36555 0.38646 0.42323 Eigenvalues --- 0.49906 0.52514 0.57223 0.61275 0.64378 Eigenvalues --- 0.70764 Eigenvectors required to have negative eigenvalues: R17 R15 D10 D21 D13 1 -0.53941 -0.49821 0.30565 -0.29902 0.25162 D24 R18 R16 A28 R5 1 -0.24477 -0.12083 -0.10891 0.10544 0.08435 RFO step: Lambda0=7.220156726D-05 Lambda=-2.68796346D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00527573 RMS(Int)= 0.00002395 Iteration 2 RMS(Cart)= 0.00002381 RMS(Int)= 0.00000943 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75756 -0.00069 0.00000 0.00152 0.00151 2.75907 R2 2.75388 -0.00041 0.00000 0.00021 0.00021 2.75409 R3 2.59713 0.00147 0.00000 -0.00060 -0.00060 2.59653 R4 2.75317 -0.00031 0.00000 0.00080 0.00080 2.75397 R5 2.59829 0.00121 0.00000 -0.00134 -0.00135 2.59694 R6 2.56063 0.00027 0.00000 -0.00027 -0.00027 2.56036 R7 2.05958 -0.00001 0.00000 0.00003 0.00003 2.05961 R8 2.73620 -0.00046 0.00000 0.00016 0.00016 2.73636 R9 2.05889 -0.00001 0.00000 0.00003 0.00003 2.05892 R10 2.56051 0.00029 0.00000 -0.00018 -0.00018 2.56032 R11 2.05896 -0.00001 0.00000 -0.00004 -0.00004 2.05892 R12 2.05957 -0.00001 0.00000 0.00003 0.00003 2.05960 R13 2.69488 -0.00007 0.00000 -0.00082 -0.00082 2.69406 R14 2.69167 -0.00008 0.00000 -0.00104 -0.00104 2.69063 R15 4.45118 -0.00064 0.00000 0.02341 0.02341 4.47459 R16 4.67557 -0.00004 0.00000 0.01042 0.01043 4.68600 R17 4.46159 -0.00073 0.00000 0.02100 0.02101 4.48260 R18 4.68012 -0.00003 0.00000 0.00700 0.00700 4.68712 R19 2.04888 -0.00002 0.00000 -0.00044 -0.00044 2.04844 R20 2.05245 0.00004 0.00000 -0.00033 -0.00033 2.05212 R21 2.05204 0.00003 0.00000 -0.00015 -0.00014 2.05190 R22 2.04837 0.00010 0.00000 0.00002 0.00002 2.04840 A1 2.05894 0.00014 0.00000 0.00004 0.00004 2.05897 A2 2.09018 -0.00015 0.00000 0.00145 0.00143 2.09162 A3 2.11896 0.00001 0.00000 -0.00062 -0.00061 2.11835 A4 2.05985 0.00004 0.00000 -0.00081 -0.00081 2.05904 A5 2.08841 -0.00001 0.00000 0.00306 0.00303 2.09144 A6 2.11959 -0.00003 0.00000 -0.00119 -0.00118 2.11841 A7 2.11868 0.00002 0.00000 0.00043 0.00043 2.11911 A8 2.04483 -0.00001 0.00000 -0.00036 -0.00036 2.04447 A9 2.11954 0.00000 0.00000 -0.00006 -0.00006 2.11947 A10 2.10464 -0.00009 0.00000 0.00015 0.00015 2.10478 A11 2.12273 0.00005 0.00000 0.00002 0.00002 2.12274 A12 2.05581 0.00004 0.00000 -0.00016 -0.00016 2.05565 A13 2.10485 -0.00010 0.00000 -0.00007 -0.00007 2.10478 A14 2.05570 0.00005 0.00000 -0.00007 -0.00007 2.05564 A15 2.12262 0.00005 0.00000 0.00014 0.00014 2.12276 A16 2.11883 0.00000 0.00000 0.00030 0.00030 2.11913 A17 2.04462 0.00000 0.00000 -0.00018 -0.00018 2.04444 A18 2.11960 0.00000 0.00000 -0.00011 -0.00011 2.11949 A19 2.23966 0.00000 0.00000 0.00572 0.00569 2.24536 A20 1.87454 -0.00012 0.00000 -0.00698 -0.00699 1.86754 A21 1.47819 -0.00009 0.00000 -0.00640 -0.00642 1.47177 A22 1.87358 -0.00008 0.00000 -0.00571 -0.00573 1.86785 A23 1.47774 -0.00004 0.00000 -0.00563 -0.00564 1.47209 A24 1.98314 -0.00003 0.00000 -0.00159 -0.00157 1.98157 A25 2.43354 0.00001 0.00000 -0.00322 -0.00322 2.43032 A26 1.97744 0.00006 0.00000 0.00777 0.00776 1.98521 A27 2.42686 0.00009 0.00000 0.00688 0.00685 2.43371 A28 1.28270 0.00031 0.00000 -0.00444 -0.00445 1.27825 A29 1.19081 0.00012 0.00000 -0.00479 -0.00478 1.18603 A30 1.18988 0.00016 0.00000 -0.00436 -0.00435 1.18553 A31 0.91555 0.00001 0.00000 -0.00394 -0.00391 0.91164 A32 1.59992 -0.00013 0.00000 -0.00586 -0.00585 1.59407 A33 2.11412 -0.00002 0.00000 0.00131 0.00130 2.11542 A34 2.16560 -0.00012 0.00000 0.00112 0.00109 2.16669 A35 1.97533 0.00008 0.00000 0.00209 0.00208 1.97741 A36 1.95005 0.00007 0.00000 0.00097 0.00095 1.95101 A37 1.59630 -0.00011 0.00000 -0.00359 -0.00359 1.59271 A38 2.16773 -0.00023 0.00000 -0.00052 -0.00053 2.16720 A39 2.11514 -0.00006 0.00000 0.00036 0.00037 2.11550 A40 1.97268 0.00021 0.00000 0.00755 0.00755 1.98023 A41 1.95008 0.00014 0.00000 0.00095 0.00095 1.95104 D1 0.00255 -0.00002 0.00000 -0.00332 -0.00332 -0.00078 D2 -2.95455 -0.00002 0.00000 -0.00947 -0.00948 -2.96403 D3 2.96098 -0.00004 0.00000 0.00181 0.00181 2.96279 D4 0.00388 -0.00003 0.00000 -0.00434 -0.00434 -0.00046 D5 -0.02762 0.00001 0.00000 0.00289 0.00289 -0.02473 D6 3.13178 -0.00001 0.00000 0.00216 0.00216 3.13394 D7 -2.98287 0.00005 0.00000 -0.00256 -0.00256 -2.98542 D8 0.17653 0.00002 0.00000 -0.00329 -0.00329 0.17324 D9 -0.79006 0.00006 0.00000 -0.00304 -0.00305 -0.79311 D10 0.65153 0.00039 0.00000 -0.01285 -0.01285 0.63867 D11 -2.85335 -0.00009 0.00000 -0.00988 -0.00988 -2.86323 D12 2.16192 0.00006 0.00000 0.00235 0.00235 2.16426 D13 -2.67969 0.00038 0.00000 -0.00746 -0.00746 -2.68714 D14 0.09862 -0.00010 0.00000 -0.00449 -0.00449 0.09414 D15 0.02411 0.00002 0.00000 0.00170 0.00170 0.02581 D16 -3.13495 0.00002 0.00000 0.00211 0.00212 -3.13283 D17 2.97774 0.00002 0.00000 0.00843 0.00843 2.98617 D18 -0.18132 0.00001 0.00000 0.00885 0.00884 -0.17248 D19 0.78766 -0.00004 0.00000 0.00786 0.00787 0.79553 D20 2.85637 -0.00004 0.00000 0.00677 0.00677 2.86314 D21 -0.65943 -0.00029 0.00000 0.01846 0.01847 -0.64096 D22 -2.16295 -0.00004 0.00000 0.00144 0.00144 -2.16151 D23 -0.09424 -0.00005 0.00000 0.00034 0.00034 -0.09390 D24 2.67314 -0.00029 0.00000 0.01204 0.01204 2.68518 D25 -0.02650 0.00000 0.00000 0.00053 0.00053 -0.02597 D26 3.12027 0.00000 0.00000 0.00046 0.00046 3.12074 D27 3.13331 0.00000 0.00000 0.00010 0.00010 3.13341 D28 -0.00310 0.00001 0.00000 0.00003 0.00003 -0.00307 D29 0.00087 -0.00001 0.00000 -0.00109 -0.00109 -0.00023 D30 -3.13584 0.00001 0.00000 -0.00106 -0.00106 -3.13690 D31 3.13748 -0.00001 0.00000 -0.00103 -0.00103 3.13645 D32 0.00077 0.00001 0.00000 -0.00100 -0.00100 -0.00023 D33 0.02657 0.00000 0.00000 -0.00068 -0.00068 0.02589 D34 -3.13359 0.00002 0.00000 0.00009 0.00009 -3.13351 D35 -3.12010 -0.00002 0.00000 -0.00072 -0.00072 -3.12081 D36 0.00292 0.00001 0.00000 0.00005 0.00005 0.00298 D37 -2.68307 -0.00015 0.00000 0.00219 0.00218 -2.68089 D38 1.41662 -0.00009 0.00000 0.00318 0.00317 1.41979 D39 1.02014 0.00004 0.00000 0.00379 0.00379 1.02393 D40 -1.16337 0.00010 0.00000 0.00478 0.00479 -1.15858 D41 -0.87707 -0.00014 0.00000 -0.00345 -0.00344 -0.88051 D42 -3.06058 -0.00007 0.00000 -0.00245 -0.00244 -3.06302 D43 -1.34440 -0.00009 0.00000 -0.00292 -0.00291 -1.34731 D44 2.75529 -0.00003 0.00000 -0.00193 -0.00192 2.75337 D45 2.68509 0.00009 0.00000 -0.00478 -0.00476 2.68032 D46 -1.41627 0.00003 0.00000 -0.00381 -0.00380 -1.42007 D47 -1.02657 0.00005 0.00000 0.00710 0.00712 -1.01946 D48 1.15525 -0.00001 0.00000 0.00807 0.00808 1.16333 D49 0.87785 0.00012 0.00000 0.00251 0.00250 0.88035 D50 3.05968 0.00006 0.00000 0.00348 0.00347 3.06315 D51 1.34582 0.00008 0.00000 0.00166 0.00165 1.34747 D52 -2.75554 0.00002 0.00000 0.00263 0.00262 -2.75292 Item Value Threshold Converged? Maximum Force 0.001469 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.023492 0.001800 NO RMS Displacement 0.005273 0.001200 NO Predicted change in Energy= 2.273001D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.186355 0.621156 0.010141 2 6 0 0.209483 -0.836229 -0.074676 3 6 0 -0.923195 -1.570982 0.473975 4 6 0 -1.983676 -0.928821 1.020527 5 6 0 -2.006948 0.516596 1.104092 6 6 0 -0.968529 1.251115 0.637374 7 1 0 -0.887944 -2.658486 0.410961 8 1 0 -2.840803 -1.474109 1.414330 9 1 0 -2.880497 0.985098 1.556311 10 1 0 -0.968324 2.339205 0.700051 11 16 0 2.667457 -0.130870 0.977713 12 8 0 3.979614 -0.078552 0.422793 13 8 0 2.283486 -0.221741 2.345767 14 6 0 1.359699 -1.480217 -0.463029 15 1 0 1.493066 -2.542566 -0.293729 16 1 0 2.044519 -1.103145 -1.216747 17 6 0 1.314780 1.341953 -0.298166 18 1 0 2.011524 1.076176 -1.087416 19 1 0 1.414555 2.381180 -0.006564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460035 0.000000 3 C 2.500343 1.457340 0.000000 4 C 2.851727 2.453159 1.354884 0.000000 5 C 2.453210 2.851701 2.435067 1.448017 0.000000 6 C 1.457404 2.500347 2.827187 2.435046 1.354865 7 H 3.474310 2.181928 1.089898 2.136339 3.437113 8 H 3.940250 3.453733 2.137960 1.089535 2.180474 9 H 3.453792 3.940219 3.396473 2.180467 1.089534 10 H 2.181960 3.474308 3.916977 3.437097 2.136327 11 S 2.767238 2.765265 3.901340 4.719279 4.720725 12 O 3.879263 3.877556 5.125183 6.053187 6.054527 13 O 3.250166 3.246172 3.950552 4.523814 4.527109 14 C 2.452835 1.374240 2.469377 3.699072 4.216331 15 H 3.436418 2.146429 2.715081 4.052059 4.854119 16 H 2.816246 2.177827 3.447426 4.611089 4.942089 17 C 1.374025 2.452776 3.753655 4.216062 3.698840 18 H 2.177824 2.816077 4.249467 4.942172 4.611286 19 H 2.146261 3.436359 4.616880 4.853761 4.051779 6 7 8 9 10 6 C 0.000000 7 H 3.916981 0.000000 8 H 3.396456 2.494626 0.000000 9 H 2.137951 4.307877 2.463622 0.000000 10 H 1.089894 5.006690 4.307869 2.494633 0.000000 11 S 3.904626 4.398969 5.686462 5.688581 4.404233 12 O 5.128175 5.509021 7.031985 7.034013 5.514028 13 O 3.957715 4.442878 5.356709 5.361569 4.454334 14 C 3.753892 2.684041 4.600949 5.304223 4.621735 15 H 4.617187 2.485806 4.779277 5.915667 5.556773 16 H 4.249561 3.697007 5.561165 6.025479 4.959951 17 C 2.469208 4.621511 5.303934 4.600737 2.683936 18 H 3.447640 4.959814 6.025593 5.561427 3.697266 19 H 2.714920 5.556443 5.915257 4.779027 2.485796 11 12 13 14 15 11 S 0.000000 12 O 1.425633 0.000000 13 O 1.423820 2.568109 0.000000 14 C 2.367849 3.100532 3.213484 0.000000 15 H 2.968508 3.573190 3.602490 1.083990 0.000000 16 H 2.479723 2.735411 3.677701 1.085935 1.796663 17 C 2.372090 3.104667 3.220856 2.827338 3.888611 18 H 2.480316 2.736330 3.680394 2.711067 3.740860 19 H 2.974720 3.579687 3.614374 3.888671 4.932738 16 17 18 19 16 H 0.000000 17 C 2.711976 0.000000 18 H 2.183404 1.085820 0.000000 19 H 3.741914 1.083965 1.796566 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656952 0.733641 -0.642343 2 6 0 -0.654935 -0.726381 -0.648281 3 6 0 -1.799331 -1.413949 -0.063947 4 6 0 -2.851429 -0.727917 0.444149 5 6 0 -2.853762 0.720089 0.449483 6 6 0 -1.803784 1.413214 -0.053290 7 1 0 -1.779836 -2.503665 -0.068051 8 1 0 -3.717223 -1.238671 0.864407 9 1 0 -3.721292 1.224931 0.873286 10 1 0 -1.787818 2.502984 -0.049455 11 16 0 1.810937 -0.000835 0.371400 12 8 0 3.124841 0.002431 -0.181842 13 8 0 1.422907 -0.012092 1.741279 14 6 0 0.486540 -1.406987 -0.998058 15 1 0 0.604037 -2.460456 -0.771270 16 1 0 1.178321 -1.081138 -1.769107 17 6 0 0.482501 1.420322 -0.985943 18 1 0 1.176889 1.102236 -1.757728 19 1 0 0.596848 2.472234 -0.750598 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0036293 0.7010477 0.6546756 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 337.6910197160 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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003778 -0.000450 -0.000385 Ang= -0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400116475600E-02 A.U. after 16 cycles NFock= 15 Conv=0.23D-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 0.000220354 0.000173255 -0.000079615 2 6 0.000236659 -0.000192596 -0.000123668 3 6 -0.000083776 -0.000011606 0.000063396 4 6 0.000047021 -0.000096077 -0.000020550 5 6 0.000040321 0.000099568 -0.000011865 6 6 -0.000086246 0.000003129 0.000078194 7 1 -0.000001913 -0.000001399 -0.000003075 8 1 -0.000002662 -0.000001204 -0.000001705 9 1 -0.000002481 0.000001041 -0.000001810 10 1 -0.000001063 0.000001130 -0.000001059 11 16 0.000279395 -0.000021199 0.000186814 12 8 0.000036000 0.000018596 0.000011977 13 8 -0.000022542 0.000038032 0.000020647 14 6 -0.000395321 0.000000887 -0.000126067 15 1 0.000000037 0.000000631 0.000005314 16 1 0.000030423 0.000007142 0.000051236 17 6 -0.000361178 0.000009364 -0.000121832 18 1 0.000046597 -0.000014599 0.000049978 19 1 0.000020376 -0.000014095 0.000023689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395321 RMS 0.000109740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228834 RMS 0.000045727 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03952 0.00539 0.00628 0.00716 0.00830 Eigenvalues --- 0.00871 0.01058 0.01403 0.01546 0.01611 Eigenvalues --- 0.01760 0.01962 0.02129 0.02226 0.02305 Eigenvalues --- 0.02555 0.02864 0.03021 0.03209 0.03517 Eigenvalues --- 0.03619 0.04350 0.06513 0.07897 0.10239 Eigenvalues --- 0.10354 0.10915 0.11042 0.11053 0.11463 Eigenvalues --- 0.14751 0.14851 0.15955 0.22802 0.23469 Eigenvalues --- 0.25898 0.26181 0.26972 0.27100 0.27501 Eigenvalues --- 0.27975 0.30247 0.36555 0.38647 0.42323 Eigenvalues --- 0.49906 0.52513 0.57222 0.61263 0.64378 Eigenvalues --- 0.70764 Eigenvectors required to have negative eigenvalues: R17 R15 D21 D10 D24 1 -0.52581 -0.52168 -0.30147 0.29541 -0.24731 D13 R16 R18 A28 R5 1 0.24232 -0.11485 -0.11303 0.10877 0.09222 RFO step: Lambda0=2.790685209D-06 Lambda=-1.60990483D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00166275 RMS(Int)= 0.00000193 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75907 0.00012 0.00000 -0.00035 -0.00035 2.75871 R2 2.75409 0.00007 0.00000 -0.00017 -0.00017 2.75392 R3 2.59653 -0.00019 0.00000 0.00045 0.00045 2.59698 R4 2.75397 0.00006 0.00000 -0.00009 -0.00009 2.75388 R5 2.59694 -0.00023 0.00000 0.00013 0.00013 2.59707 R6 2.56036 -0.00005 0.00000 0.00006 0.00006 2.56042 R7 2.05961 0.00000 0.00000 -0.00001 -0.00001 2.05960 R8 2.73636 0.00009 0.00000 -0.00007 -0.00007 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56032 -0.00005 0.00000 0.00009 0.00009 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05959 R13 2.69406 0.00003 0.00000 0.00013 0.00013 2.69419 R14 2.69063 0.00002 0.00000 0.00019 0.00019 2.69082 R15 4.47459 0.00021 0.00000 -0.00030 -0.00030 4.47429 R16 4.68600 0.00002 0.00000 -0.00081 -0.00081 4.68519 R17 4.48260 0.00014 0.00000 -0.00712 -0.00712 4.47548 R18 4.68712 0.00000 0.00000 -0.00183 -0.00183 4.68529 R19 2.04844 0.00000 0.00000 0.00003 0.00003 2.04847 R20 2.05212 -0.00001 0.00000 -0.00006 -0.00006 2.05206 R21 2.05190 0.00001 0.00000 0.00012 0.00012 2.05203 R22 2.04840 -0.00001 0.00000 0.00005 0.00005 2.04845 A1 2.05897 -0.00002 0.00000 0.00011 0.00011 2.05908 A2 2.09162 0.00001 0.00000 -0.00044 -0.00044 2.09118 A3 2.11835 0.00001 0.00000 0.00017 0.00017 2.11852 A4 2.05904 -0.00001 0.00000 0.00007 0.00007 2.05911 A5 2.09144 0.00001 0.00000 -0.00033 -0.00033 2.09111 A6 2.11841 0.00000 0.00000 0.00013 0.00013 2.11854 A7 2.11911 0.00000 0.00000 -0.00007 -0.00007 2.11904 A8 2.04447 0.00000 0.00000 0.00006 0.00006 2.04453 A9 2.11947 0.00000 0.00000 0.00001 0.00001 2.11949 A10 2.10478 0.00002 0.00000 -0.00002 -0.00002 2.10477 A11 2.12274 -0.00001 0.00000 -0.00001 -0.00001 2.12273 A12 2.05565 -0.00001 0.00000 0.00003 0.00003 2.05568 A13 2.10478 0.00002 0.00000 -0.00001 -0.00001 2.10477 A14 2.05564 -0.00001 0.00000 0.00004 0.00004 2.05568 A15 2.12276 -0.00001 0.00000 -0.00003 -0.00003 2.12273 A16 2.11913 0.00000 0.00000 -0.00009 -0.00009 2.11904 A17 2.04444 0.00000 0.00000 0.00008 0.00008 2.04452 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.24536 -0.00001 0.00000 -0.00107 -0.00107 2.24428 A20 1.86754 0.00004 0.00000 0.00177 0.00177 1.86931 A21 1.47177 0.00003 0.00000 0.00180 0.00180 1.47357 A22 1.86785 0.00003 0.00000 0.00146 0.00146 1.86931 A23 1.47209 0.00002 0.00000 0.00148 0.00148 1.47357 A24 1.98157 0.00001 0.00000 0.00087 0.00087 1.98244 A25 2.43032 0.00000 0.00000 0.00099 0.00099 2.43131 A26 1.98521 -0.00002 0.00000 -0.00277 -0.00277 1.98244 A27 2.43371 -0.00003 0.00000 -0.00245 -0.00245 2.43125 A28 1.27825 -0.00007 0.00000 0.00073 0.00073 1.27898 A29 1.18603 -0.00003 0.00000 0.00057 0.00058 1.18660 A30 1.18553 -0.00003 0.00000 0.00097 0.00097 1.18651 A31 0.91164 0.00000 0.00000 0.00069 0.00069 0.91233 A32 1.59407 0.00005 0.00000 0.00034 0.00034 1.59441 A33 2.11542 -0.00001 0.00000 -0.00021 -0.00021 2.11522 A34 2.16669 0.00004 0.00000 0.00013 0.00013 2.16682 A35 1.97741 -0.00002 0.00000 0.00041 0.00041 1.97783 A36 1.95101 -0.00002 0.00000 -0.00008 -0.00008 1.95093 A37 1.59271 0.00005 0.00000 0.00147 0.00147 1.59418 A38 2.16720 0.00004 0.00000 -0.00025 -0.00025 2.16695 A39 2.11550 0.00001 0.00000 -0.00023 -0.00023 2.11527 A40 1.98023 -0.00005 0.00000 -0.00212 -0.00212 1.97811 A41 1.95104 -0.00003 0.00000 -0.00014 -0.00014 1.95090 D1 -0.00078 0.00000 0.00000 0.00066 0.00066 -0.00012 D2 -2.96403 0.00000 0.00000 0.00143 0.00143 -2.96260 D3 2.96279 0.00001 0.00000 -0.00034 -0.00034 2.96245 D4 -0.00046 0.00001 0.00000 0.00043 0.00043 -0.00003 D5 -0.02473 0.00000 0.00000 -0.00056 -0.00056 -0.02529 D6 3.13394 0.00000 0.00000 -0.00047 -0.00047 3.13346 D7 -2.98542 -0.00001 0.00000 0.00052 0.00052 -2.98490 D8 0.17324 0.00000 0.00000 0.00061 0.00061 0.17385 D9 -0.79311 -0.00002 0.00000 -0.00006 -0.00006 -0.79317 D10 0.63867 -0.00007 0.00000 0.00379 0.00379 0.64246 D11 -2.86323 0.00001 0.00000 0.00158 0.00158 -2.86165 D12 2.16426 -0.00001 0.00000 -0.00111 -0.00111 2.16316 D13 -2.68714 -0.00006 0.00000 0.00274 0.00274 -2.68440 D14 0.09414 0.00001 0.00000 0.00053 0.00053 0.09467 D15 0.02581 0.00000 0.00000 -0.00037 -0.00037 0.02545 D16 -3.13283 0.00000 0.00000 -0.00044 -0.00044 -3.13327 D17 2.98617 0.00000 0.00000 -0.00120 -0.00120 2.98496 D18 -0.17248 0.00000 0.00000 -0.00128 -0.00128 -0.17376 D19 0.79553 -0.00001 0.00000 -0.00205 -0.00205 0.79348 D20 2.86314 0.00000 0.00000 -0.00138 -0.00138 2.86176 D21 -0.64096 0.00007 0.00000 -0.00194 -0.00194 -0.64290 D22 -2.16151 -0.00001 0.00000 -0.00124 -0.00124 -2.16275 D23 -0.09390 0.00000 0.00000 -0.00057 -0.00057 -0.09447 D24 2.68518 0.00007 0.00000 -0.00114 -0.00114 2.68404 D25 -0.02597 0.00000 0.00000 -0.00006 -0.00006 -0.02603 D26 3.12074 0.00000 0.00000 -0.00006 -0.00006 3.12068 D27 3.13341 0.00000 0.00000 0.00002 0.00002 3.13343 D28 -0.00307 0.00000 0.00000 0.00002 0.00002 -0.00305 D29 -0.00023 0.00000 0.00000 0.00019 0.00019 -0.00004 D30 -3.13690 0.00000 0.00000 0.00018 0.00018 -3.13672 D31 3.13645 0.00000 0.00000 0.00018 0.00018 3.13663 D32 -0.00023 0.00000 0.00000 0.00018 0.00018 -0.00005 D33 0.02589 0.00000 0.00000 0.00013 0.00013 0.02602 D34 -3.13351 0.00000 0.00000 0.00005 0.00005 -3.13346 D35 -3.12081 0.00000 0.00000 0.00014 0.00014 -3.12067 D36 0.00298 0.00000 0.00000 0.00005 0.00005 0.00303 D37 -2.68089 0.00003 0.00000 -0.00067 -0.00067 -2.68156 D38 1.41979 0.00002 0.00000 -0.00076 -0.00076 1.41903 D39 1.02393 -0.00002 0.00000 -0.00228 -0.00228 1.02165 D40 -1.15858 -0.00003 0.00000 -0.00237 -0.00237 -1.16095 D41 -0.88051 0.00003 0.00000 0.00065 0.00065 -0.87986 D42 -3.06302 0.00002 0.00000 0.00057 0.00057 -3.06245 D43 -1.34731 0.00002 0.00000 0.00040 0.00041 -1.34690 D44 2.75337 0.00001 0.00000 0.00032 0.00032 2.75369 D45 2.68032 -0.00002 0.00000 0.00121 0.00121 2.68154 D46 -1.42007 0.00000 0.00000 0.00105 0.00105 -1.41902 D47 -1.01946 -0.00002 0.00000 -0.00221 -0.00220 -1.02166 D48 1.16333 -0.00001 0.00000 -0.00237 -0.00237 1.16096 D49 0.88035 -0.00004 0.00000 -0.00052 -0.00052 0.87984 D50 3.06315 -0.00002 0.00000 -0.00068 -0.00068 3.06246 D51 1.34747 -0.00003 0.00000 -0.00055 -0.00055 1.34692 D52 -2.75292 -0.00001 0.00000 -0.00071 -0.00071 -2.75364 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.011335 0.001800 NO RMS Displacement 0.001663 0.001200 NO Predicted change in Energy= 5.904813D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.186370 0.620416 0.010230 2 6 0 0.208959 -0.836760 -0.075124 3 6 0 -0.924020 -1.571357 0.472988 4 6 0 -1.984195 -0.928992 1.019973 5 6 0 -2.006659 0.516343 1.104552 6 6 0 -0.967869 1.250637 0.638171 7 1 0 -0.889354 -2.658827 0.409181 8 1 0 -2.841623 -1.474106 1.413358 9 1 0 -2.879869 0.985044 1.557221 10 1 0 -0.967030 2.338677 0.701644 11 16 0 2.667215 -0.129462 0.976084 12 8 0 3.980288 -0.076777 0.423187 13 8 0 2.282507 -0.215742 2.344332 14 6 0 1.359543 -1.480715 -0.462688 15 1 0 1.492953 -2.542937 -0.292539 16 1 0 2.044307 -1.104321 -1.216753 17 6 0 1.315738 1.340493 -0.297376 18 1 0 2.010761 1.075981 -1.088655 19 1 0 1.416599 2.379167 -0.004080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459848 0.000000 3 C 2.500196 1.457293 0.000000 4 C 2.851596 2.453093 1.354915 0.000000 5 C 2.453110 2.851576 2.435050 1.447981 0.000000 6 C 1.457311 2.500187 2.827164 2.435051 1.354911 7 H 3.474158 2.181919 1.089891 2.136369 3.437093 8 H 3.940118 3.453669 2.137978 1.089533 2.180461 9 H 3.453687 3.940098 3.396482 2.180459 1.089534 10 H 2.181927 3.474150 3.916950 3.437094 2.136368 11 S 2.765824 2.765562 3.902453 4.719829 4.720028 12 O 3.879487 3.879280 5.127230 6.054542 6.054716 13 O 3.246688 3.246387 3.952396 4.524091 4.524373 14 C 2.452496 1.374310 2.469487 3.699090 4.216136 15 H 3.435933 2.146382 2.715099 4.051922 4.853694 16 H 2.816405 2.177937 3.447364 4.611129 4.942200 17 C 1.374265 2.452506 3.753512 4.216103 3.699047 18 H 2.177956 2.816436 4.249714 4.942257 4.611184 19 H 2.146362 3.435931 4.616571 4.853658 4.051898 6 7 8 9 10 6 C 0.000000 7 H 3.916951 0.000000 8 H 3.396482 2.494651 0.000000 9 H 2.137974 4.307892 2.463651 0.000000 10 H 1.089890 5.006657 4.307893 2.494651 0.000000 11 S 3.902908 4.400937 5.687404 5.687704 4.401677 12 O 5.127621 5.511859 7.033592 7.033864 5.512523 13 O 3.952998 4.446816 5.357882 5.358316 4.447805 14 C 3.753535 2.684332 4.601020 5.304019 4.621295 15 H 4.616608 2.486208 4.779229 5.915221 5.556085 16 H 4.249680 3.696825 5.561163 6.025603 4.960105 17 C 2.469450 4.621278 5.303981 4.600977 2.684295 18 H 3.447415 4.960138 6.025665 5.561222 3.696866 19 H 2.715097 5.556040 5.915174 4.779212 2.486237 11 12 13 14 15 11 S 0.000000 12 O 1.425704 0.000000 13 O 1.423919 2.567599 0.000000 14 C 2.367691 3.102277 3.214247 0.000000 15 H 2.968696 3.575059 3.604486 1.084004 0.000000 16 H 2.479294 2.737384 3.677993 1.085904 1.796602 17 C 2.368324 3.102852 3.214830 2.826387 3.887475 18 H 2.479349 2.737435 3.678015 2.711571 3.741456 19 H 2.969508 3.575851 3.605327 3.887450 4.931140 16 17 18 19 16 H 0.000000 17 C 2.711676 0.000000 18 H 2.184319 1.085886 0.000000 19 H 3.741561 1.083992 1.796560 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656087 0.730264 -0.645003 2 6 0 -0.655867 -0.729584 -0.645532 3 6 0 -1.801305 -1.413644 -0.059243 4 6 0 -2.852630 -0.724411 0.446196 5 6 0 -2.852908 0.723570 0.446641 6 6 0 -1.801834 1.413520 -0.058333 7 1 0 -1.783334 -2.503387 -0.059692 8 1 0 -3.719271 -1.232544 0.867881 9 1 0 -3.719767 1.231108 0.868593 10 1 0 -1.784295 2.503269 -0.058140 11 16 0 1.810685 -0.000153 0.370530 12 8 0 3.125650 0.000190 -0.180377 13 8 0 1.421628 -0.000880 1.740267 14 6 0 0.485475 -1.412527 -0.991446 15 1 0 0.602046 -2.464987 -0.759490 16 1 0 1.177670 -1.091121 -1.763944 17 6 0 0.484977 1.413860 -0.990360 18 1 0 1.177592 1.093198 -1.762765 19 1 0 0.601248 2.466153 -0.757554 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052490 0.7011612 0.6546778 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 337.7145538468 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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002274 0.000083 0.000285 Ang= 0.26 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) = 0.400174679066E-02 A.U. after 15 cycles NFock= 14 Conv=0.42D-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 -0.000004235 0.000004733 -0.000005574 2 6 0.000015651 -0.000009931 -0.000011929 3 6 -0.000004546 -0.000000882 0.000003662 4 6 0.000003305 -0.000004899 -0.000000135 5 6 0.000001464 0.000004826 -0.000000328 6 6 -0.000002659 -0.000000019 0.000002109 7 1 -0.000000736 -0.000000125 -0.000001445 8 1 -0.000000464 -0.000000202 -0.000000439 9 1 -0.000000048 0.000000172 0.000000154 10 1 -0.000000180 0.000000292 0.000000031 11 16 0.000010474 0.000010442 0.000000011 12 8 0.000010138 -0.000000651 0.000000039 13 8 -0.000000870 -0.000002395 0.000011487 14 6 -0.000026527 0.000002647 -0.000004362 15 1 0.000000978 0.000000663 0.000002789 16 1 0.000000613 -0.000003092 0.000002508 17 6 0.000002318 -0.000006807 0.000000981 18 1 -0.000002509 0.000002150 -0.000001990 19 1 -0.000002166 0.000003078 0.000002432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026527 RMS 0.000005880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015364 RMS 0.000003166 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03880 0.00543 0.00629 0.00698 0.00788 Eigenvalues --- 0.00834 0.01059 0.01402 0.01534 0.01588 Eigenvalues --- 0.01761 0.01960 0.02143 0.02226 0.02305 Eigenvalues --- 0.02560 0.02863 0.03024 0.03224 0.03526 Eigenvalues --- 0.03613 0.04327 0.06511 0.07897 0.10231 Eigenvalues --- 0.10353 0.10915 0.11042 0.11054 0.11463 Eigenvalues --- 0.14751 0.14852 0.15955 0.22802 0.23470 Eigenvalues --- 0.25899 0.26181 0.26974 0.27100 0.27502 Eigenvalues --- 0.27975 0.30251 0.36582 0.38647 0.42323 Eigenvalues --- 0.49906 0.52509 0.57219 0.61283 0.64378 Eigenvalues --- 0.70764 Eigenvectors required to have negative eigenvalues: R15 R17 D21 D10 D24 1 -0.53753 -0.51040 -0.30644 0.28736 -0.24874 D13 R16 R18 A28 R5 1 0.23363 -0.12526 -0.11279 0.10794 0.09169 RFO step: Lambda0=3.773242545D-09 Lambda=-2.24301799D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018905 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75871 0.00000 0.00000 -0.00001 -0.00001 2.75870 R2 2.75392 0.00000 0.00000 -0.00001 -0.00001 2.75391 R3 2.59698 0.00000 0.00000 0.00005 0.00005 2.59703 R4 2.75388 0.00000 0.00000 0.00002 0.00002 2.75391 R5 2.59707 -0.00002 0.00000 -0.00004 -0.00004 2.59703 R6 2.56042 0.00000 0.00000 -0.00001 -0.00001 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.69419 0.00001 0.00000 0.00002 0.00002 2.69421 R14 2.69082 0.00001 0.00000 0.00003 0.00003 2.69085 R15 4.47429 0.00002 0.00000 0.00057 0.00057 4.47486 R16 4.68519 0.00000 0.00000 0.00008 0.00008 4.68527 R17 4.47548 0.00000 0.00000 -0.00066 -0.00066 4.47482 R18 4.68529 0.00000 0.00000 -0.00001 -0.00001 4.68528 R19 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R20 2.05206 0.00000 0.00000 -0.00003 -0.00003 2.05203 R21 2.05203 0.00000 0.00000 0.00001 0.00001 2.05204 R22 2.04845 0.00000 0.00000 0.00002 0.00002 2.04847 A1 2.05908 0.00000 0.00000 0.00002 0.00002 2.05910 A2 2.09118 0.00000 0.00000 -0.00003 -0.00003 2.09114 A3 2.11852 0.00000 0.00000 0.00000 0.00000 2.11852 A4 2.05911 0.00000 0.00000 -0.00002 -0.00002 2.05910 A5 2.09111 0.00000 0.00000 0.00004 0.00004 2.09114 A6 2.11854 0.00000 0.00000 -0.00002 -0.00002 2.11852 A7 2.11904 0.00000 0.00000 0.00001 0.00001 2.11904 A8 2.04453 0.00000 0.00000 -0.00001 -0.00001 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.24428 0.00000 0.00000 -0.00010 -0.00010 2.24418 A20 1.86931 0.00000 0.00000 0.00009 0.00009 1.86940 A21 1.47357 0.00000 0.00000 0.00009 0.00009 1.47366 A22 1.86931 0.00000 0.00000 0.00009 0.00009 1.86941 A23 1.47357 0.00000 0.00000 0.00009 0.00009 1.47366 A24 1.98244 0.00000 0.00000 -0.00004 -0.00004 1.98240 A25 2.43131 0.00000 0.00000 -0.00007 -0.00007 2.43123 A26 1.98244 0.00000 0.00000 0.00000 0.00000 1.98244 A27 2.43125 0.00000 0.00000 0.00002 0.00002 2.43128 A28 1.27898 -0.00001 0.00000 0.00001 0.00001 1.27899 A29 1.18660 0.00000 0.00000 0.00001 0.00001 1.18661 A30 1.18651 0.00000 0.00000 0.00011 0.00011 1.18661 A31 0.91233 0.00000 0.00000 0.00009 0.00009 0.91242 A32 1.59441 0.00001 0.00000 -0.00001 -0.00001 1.59440 A33 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A34 2.16682 0.00001 0.00000 0.00008 0.00008 2.16689 A35 1.97783 0.00000 0.00000 0.00006 0.00006 1.97789 A36 1.95093 0.00000 0.00000 -0.00001 -0.00001 1.95092 A37 1.59418 0.00001 0.00000 0.00023 0.00023 1.59441 A38 2.16695 0.00000 0.00000 -0.00006 -0.00006 2.16689 A39 2.11527 0.00000 0.00000 -0.00006 -0.00006 2.11521 A40 1.97811 0.00000 0.00000 -0.00024 -0.00024 1.97786 A41 1.95090 0.00000 0.00000 0.00002 0.00002 1.95092 D1 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00001 D2 -2.96260 0.00000 0.00000 0.00016 0.00016 -2.96244 D3 2.96245 0.00000 0.00000 -0.00001 -0.00001 2.96244 D4 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D5 -0.02529 0.00000 0.00000 -0.00006 -0.00006 -0.02535 D6 3.13346 0.00000 0.00000 -0.00006 -0.00006 3.13340 D7 -2.98490 0.00000 0.00000 0.00007 0.00007 -2.98483 D8 0.17385 0.00000 0.00000 0.00007 0.00007 0.17392 D9 -0.79317 0.00000 0.00000 -0.00006 -0.00006 -0.79323 D10 0.64246 0.00000 0.00000 0.00046 0.00046 0.64292 D11 -2.86165 0.00000 0.00000 0.00010 0.00010 -2.86155 D12 2.16316 0.00000 0.00000 -0.00019 -0.00019 2.16296 D13 -2.68440 0.00000 0.00000 0.00033 0.00033 -2.68408 D14 0.09467 0.00000 0.00000 -0.00003 -0.00003 0.09464 D15 0.02545 0.00000 0.00000 -0.00011 -0.00011 0.02534 D16 -3.13327 0.00000 0.00000 -0.00013 -0.00013 -3.13341 D17 2.98496 0.00000 0.00000 -0.00013 -0.00013 2.98483 D18 -0.17376 0.00000 0.00000 -0.00016 -0.00016 -0.17392 D19 0.79348 0.00000 0.00000 -0.00026 -0.00026 0.79322 D20 2.86176 0.00000 0.00000 -0.00019 -0.00019 2.86157 D21 -0.64290 0.00000 0.00000 0.00002 0.00002 -0.64289 D22 -2.16275 0.00000 0.00000 -0.00023 -0.00023 -2.16298 D23 -0.09447 0.00000 0.00000 -0.00016 -0.00016 -0.09463 D24 2.68404 0.00000 0.00000 0.00005 0.00005 2.68409 D25 -0.02603 0.00000 0.00000 0.00003 0.00003 -0.02600 D26 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D27 3.13343 0.00000 0.00000 0.00005 0.00005 3.13348 D28 -0.00305 0.00000 0.00000 0.00003 0.00003 -0.00302 D29 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D30 -3.13672 0.00000 0.00000 0.00003 0.00003 -3.13669 D31 3.13663 0.00000 0.00000 0.00007 0.00007 3.13670 D32 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D33 0.02602 0.00000 0.00000 -0.00002 -0.00002 0.02600 D34 -3.13346 0.00000 0.00000 -0.00002 -0.00002 -3.13348 D35 -3.12067 0.00000 0.00000 0.00000 0.00000 -3.12068 D36 0.00303 0.00000 0.00000 -0.00001 -0.00001 0.00302 D37 -2.68156 0.00000 0.00000 0.00004 0.00004 -2.68152 D38 1.41903 0.00000 0.00000 0.00003 0.00003 1.41906 D39 1.02165 0.00000 0.00000 0.00013 0.00013 1.02178 D40 -1.16095 0.00000 0.00000 0.00013 0.00013 -1.16082 D41 -0.87986 0.00000 0.00000 0.00012 0.00012 -0.87974 D42 -3.06245 0.00000 0.00000 0.00012 0.00012 -3.06234 D43 -1.34690 0.00000 0.00000 0.00010 0.00010 -1.34680 D44 2.75369 0.00000 0.00000 0.00010 0.00010 2.75378 D45 2.68154 0.00000 0.00000 -0.00002 -0.00002 2.68151 D46 -1.41902 0.00000 0.00000 -0.00005 -0.00005 -1.41908 D47 -1.02166 0.00000 0.00000 -0.00007 -0.00007 -1.02173 D48 1.16096 0.00000 0.00000 -0.00010 -0.00010 1.16087 D49 0.87984 0.00000 0.00000 -0.00010 -0.00010 0.87974 D50 3.06246 0.00000 0.00000 -0.00013 -0.00013 3.06233 D51 1.34692 0.00000 0.00000 -0.00012 -0.00012 1.34680 D52 -2.75364 0.00000 0.00000 -0.00015 -0.00015 -2.75379 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000793 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-9.328488D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,17) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0899 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4257 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4239 -DE/DX = 0.0 ! ! R15 R(11,14) 2.3677 -DE/DX = 0.0 ! ! R16 R(11,16) 2.4793 -DE/DX = 0.0 ! ! R17 R(11,17) 2.3683 -DE/DX = 0.0 ! ! R18 R(11,18) 2.4793 -DE/DX = 0.0 ! ! R19 R(14,15) 1.084 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0859 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0859 -DE/DX = 0.0 ! ! R22 R(17,19) 1.084 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9766 -DE/DX = 0.0 ! ! A2 A(2,1,17) 119.8156 -DE/DX = 0.0 ! ! A3 A(6,1,17) 121.3822 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9785 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.8117 -DE/DX = 0.0 ! ! A6 A(3,2,14) 121.3834 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4118 -DE/DX = 0.0 ! ! A8 A(2,3,7) 117.1432 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,8) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,8) 117.7818 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5945 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.7815 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.6234 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4121 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.1425 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.4379 -DE/DX = 0.0 ! ! A19 A(12,11,13) 128.5879 -DE/DX = 0.0 ! ! A20 A(12,11,14) 107.1035 -DE/DX = 0.0 ! ! A21 A(12,11,16) 84.4293 -DE/DX = 0.0 ! ! A22 A(12,11,17) 107.1038 -DE/DX = 0.0 ! ! A23 A(12,11,18) 84.4295 -DE/DX = 0.0 ! ! A24 A(13,11,14) 113.5852 -DE/DX = 0.0 ! ! A25 A(13,11,16) 139.3036 -DE/DX = 0.0 ! ! A26 A(13,11,17) 113.5854 -DE/DX = 0.0 ! ! A27 A(13,11,18) 139.3006 -DE/DX = 0.0 ! ! A28 A(14,11,17) 73.2801 -DE/DX = 0.0 ! ! A29 A(14,11,18) 67.9874 -DE/DX = 0.0 ! ! A30 A(16,11,17) 67.9818 -DE/DX = 0.0 ! ! A31 A(16,11,18) 52.2725 -DE/DX = 0.0 ! ! A32 A(2,14,11) 91.3528 -DE/DX = 0.0 ! ! A33 A(2,14,15) 121.1931 -DE/DX = 0.0 ! ! A34 A(2,14,16) 124.1494 -DE/DX = 0.0 ! ! A35 A(11,14,15) 113.321 -DE/DX = 0.0 ! ! A36 A(15,14,16) 111.7799 -DE/DX = 0.0 ! ! A37 A(1,17,11) 91.34 -DE/DX = 0.0 ! ! A38 A(1,17,18) 124.1571 -DE/DX = 0.0 ! ! A39 A(1,17,19) 121.1962 -DE/DX = 0.0 ! ! A40 A(11,17,19) 113.3372 -DE/DX = 0.0 ! ! A41 A(18,17,19) 111.7783 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0067 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -169.7443 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 169.7358 -DE/DX = 0.0 ! ! D4 D(17,1,2,14) -0.0018 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4488 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.5341 -DE/DX = 0.0 ! ! D7 D(17,1,6,5) -171.0222 -DE/DX = 0.0 ! ! D8 D(17,1,6,10) 9.9607 -DE/DX = 0.0 ! ! D9 D(2,1,17,11) -45.4452 -DE/DX = 0.0 ! ! D10 D(2,1,17,18) 36.8102 -DE/DX = 0.0 ! ! D11 D(2,1,17,19) -163.9607 -DE/DX = 0.0 ! ! D12 D(6,1,17,11) 123.9397 -DE/DX = 0.0 ! ! D13 D(6,1,17,18) -153.8049 -DE/DX = 0.0 ! ! D14 D(6,1,17,19) 5.4242 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.458 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -179.5233 -DE/DX = 0.0 ! ! D17 D(14,2,3,4) 171.0259 -DE/DX = 0.0 ! ! D18 D(14,2,3,7) -9.9554 -DE/DX = 0.0 ! ! D19 D(1,2,14,11) 45.4633 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) 163.967 -DE/DX = 0.0 ! ! D21 D(1,2,14,16) -36.8357 -DE/DX = 0.0 ! ! D22 D(3,2,14,11) -123.9166 -DE/DX = 0.0 ! ! D23 D(3,2,14,15) -5.4129 -DE/DX = 0.0 ! ! D24 D(3,2,14,16) 153.7844 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4913 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) 178.8018 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 179.5322 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) -0.1747 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0021 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -179.7209 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.7158 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.003 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4909 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.5342 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -178.8013 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.1735 -DE/DX = 0.0 ! ! D37 D(12,11,14,2) -153.6423 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 81.3043 -DE/DX = 0.0 ! ! D39 D(13,11,14,2) 58.536 -DE/DX = 0.0 ! ! D40 D(13,11,14,15) -66.5174 -DE/DX = 0.0 ! ! D41 D(17,11,14,2) -50.4122 -DE/DX = 0.0 ! ! D42 D(17,11,14,15) -175.4656 -DE/DX = 0.0 ! ! D43 D(18,11,14,2) -77.1719 -DE/DX = 0.0 ! ! D44 D(18,11,14,15) 157.7747 -DE/DX = 0.0 ! ! D45 D(12,11,17,1) 153.6407 -DE/DX = 0.0 ! ! D46 D(12,11,17,19) -81.3041 -DE/DX = 0.0 ! ! D47 D(13,11,17,1) -58.5369 -DE/DX = 0.0 ! ! D48 D(13,11,17,19) 66.5184 -DE/DX = 0.0 ! ! D49 D(14,11,17,1) 50.4109 -DE/DX = 0.0 ! ! D50 D(14,11,17,19) 175.4662 -DE/DX = 0.0 ! ! D51 D(16,11,17,1) 77.173 -DE/DX = 0.0 ! ! D52 D(16,11,17,19) -157.7717 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.186370 0.620416 0.010230 2 6 0 0.208959 -0.836760 -0.075124 3 6 0 -0.924020 -1.571357 0.472988 4 6 0 -1.984195 -0.928992 1.019973 5 6 0 -2.006659 0.516343 1.104552 6 6 0 -0.967869 1.250637 0.638171 7 1 0 -0.889354 -2.658827 0.409181 8 1 0 -2.841623 -1.474106 1.413358 9 1 0 -2.879869 0.985044 1.557221 10 1 0 -0.967030 2.338677 0.701644 11 16 0 2.667215 -0.129462 0.976084 12 8 0 3.980288 -0.076777 0.423187 13 8 0 2.282507 -0.215742 2.344332 14 6 0 1.359543 -1.480715 -0.462688 15 1 0 1.492953 -2.542937 -0.292539 16 1 0 2.044307 -1.104321 -1.216753 17 6 0 1.315738 1.340493 -0.297376 18 1 0 2.010761 1.075981 -1.088655 19 1 0 1.416599 2.379167 -0.004080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459848 0.000000 3 C 2.500196 1.457293 0.000000 4 C 2.851596 2.453093 1.354915 0.000000 5 C 2.453110 2.851576 2.435050 1.447981 0.000000 6 C 1.457311 2.500187 2.827164 2.435051 1.354911 7 H 3.474158 2.181919 1.089891 2.136369 3.437093 8 H 3.940118 3.453669 2.137978 1.089533 2.180461 9 H 3.453687 3.940098 3.396482 2.180459 1.089534 10 H 2.181927 3.474150 3.916950 3.437094 2.136368 11 S 2.765824 2.765562 3.902453 4.719829 4.720028 12 O 3.879487 3.879280 5.127230 6.054542 6.054716 13 O 3.246688 3.246387 3.952396 4.524091 4.524373 14 C 2.452496 1.374310 2.469487 3.699090 4.216136 15 H 3.435933 2.146382 2.715099 4.051922 4.853694 16 H 2.816405 2.177937 3.447364 4.611129 4.942200 17 C 1.374265 2.452506 3.753512 4.216103 3.699047 18 H 2.177956 2.816436 4.249714 4.942257 4.611184 19 H 2.146362 3.435931 4.616571 4.853658 4.051898 6 7 8 9 10 6 C 0.000000 7 H 3.916951 0.000000 8 H 3.396482 2.494651 0.000000 9 H 2.137974 4.307892 2.463651 0.000000 10 H 1.089890 5.006657 4.307893 2.494651 0.000000 11 S 3.902908 4.400937 5.687404 5.687704 4.401677 12 O 5.127621 5.511859 7.033592 7.033864 5.512523 13 O 3.952998 4.446816 5.357882 5.358316 4.447805 14 C 3.753535 2.684332 4.601020 5.304019 4.621295 15 H 4.616608 2.486208 4.779229 5.915221 5.556085 16 H 4.249680 3.696825 5.561163 6.025603 4.960105 17 C 2.469450 4.621278 5.303981 4.600977 2.684295 18 H 3.447415 4.960138 6.025665 5.561222 3.696866 19 H 2.715097 5.556040 5.915174 4.779212 2.486237 11 12 13 14 15 11 S 0.000000 12 O 1.425704 0.000000 13 O 1.423919 2.567599 0.000000 14 C 2.367691 3.102277 3.214247 0.000000 15 H 2.968696 3.575059 3.604486 1.084004 0.000000 16 H 2.479294 2.737384 3.677993 1.085904 1.796602 17 C 2.368324 3.102852 3.214830 2.826387 3.887475 18 H 2.479349 2.737435 3.678015 2.711571 3.741456 19 H 2.969508 3.575851 3.605327 3.887450 4.931140 16 17 18 19 16 H 0.000000 17 C 2.711676 0.000000 18 H 2.184319 1.085886 0.000000 19 H 3.741561 1.083992 1.796560 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656087 0.730264 -0.645003 2 6 0 -0.655867 -0.729584 -0.645532 3 6 0 -1.801305 -1.413644 -0.059243 4 6 0 -2.852630 -0.724411 0.446196 5 6 0 -2.852908 0.723570 0.446641 6 6 0 -1.801834 1.413520 -0.058333 7 1 0 -1.783334 -2.503387 -0.059692 8 1 0 -3.719271 -1.232544 0.867881 9 1 0 -3.719767 1.231108 0.868593 10 1 0 -1.784295 2.503269 -0.058140 11 16 0 1.810685 -0.000153 0.370530 12 8 0 3.125650 0.000190 -0.180377 13 8 0 1.421628 -0.000880 1.740267 14 6 0 0.485475 -1.412527 -0.991446 15 1 0 0.602046 -2.464987 -0.759490 16 1 0 1.177670 -1.091121 -1.763944 17 6 0 0.484977 1.413860 -0.990360 18 1 0 1.177592 1.093198 -1.762765 19 1 0 0.601248 2.466153 -0.757554 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052490 0.7011612 0.6546778 ********************************************************************** 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 -- -1.17910 -1.10952 -1.09180 -1.03168 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53271 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32947 -0.32941 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28955 0.29296 Alpha virt. eigenvalues -- 0.30124 0.30213 0.33744 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17910 -1.10952 -1.09180 -1.03168 -0.99733 1 1 C 1S 0.06068 0.41302 -0.05964 -0.25024 -0.30075 2 1PX 0.02543 -0.02944 0.00346 -0.18557 0.00030 3 1PY -0.01004 -0.06036 0.00581 0.02702 -0.20438 4 1PZ 0.00349 0.03331 0.00417 0.06585 -0.01904 5 2 C 1S 0.06070 0.41303 -0.05963 -0.25024 0.30072 6 1PX 0.02544 -0.02946 0.00347 -0.18557 -0.00024 7 1PY 0.01004 0.06033 -0.00582 -0.02713 -0.20440 8 1PZ 0.00350 0.03336 0.00417 0.06584 0.01891 9 3 C 1S 0.01807 0.32673 -0.04903 0.17465 0.38235 10 1PX 0.00966 0.01725 0.00023 -0.15220 0.03733 11 1PY 0.00713 0.11650 -0.01665 0.06350 0.00333 12 1PZ -0.00276 -0.00811 0.00171 0.06945 -0.01755 13 4 C 1S 0.00848 0.29616 -0.04785 0.38778 0.17281 14 1PX 0.00570 0.09896 -0.01417 0.03796 0.07635 15 1PY 0.00162 0.04480 -0.00724 0.06445 -0.11988 16 1PZ -0.00227 -0.04781 0.00738 -0.01979 -0.03671 17 5 C 1S 0.00848 0.29616 -0.04785 0.38778 -0.17279 18 1PX 0.00570 0.09897 -0.01418 0.03799 -0.07631 19 1PY -0.00161 -0.04474 0.00723 -0.06442 -0.11994 20 1PZ -0.00227 -0.04784 0.00739 -0.01983 0.03663 21 6 C 1S 0.01806 0.32672 -0.04904 0.17466 -0.38235 22 1PX 0.00965 0.01729 0.00022 -0.15218 -0.03734 23 1PY -0.00713 -0.11649 0.01665 -0.06360 0.00330 24 1PZ -0.00276 -0.00818 0.00172 0.06940 0.01755 25 7 H 1S 0.00609 0.09960 -0.01539 0.04585 0.17474 26 8 H 1S 0.00150 0.08381 -0.01418 0.14412 0.06975 27 9 H 1S 0.00150 0.08381 -0.01418 0.14412 -0.06974 28 10 H 1S 0.00608 0.09960 -0.01540 0.04585 -0.17474 29 11 S 1S 0.63390 -0.02780 -0.00743 -0.02249 0.00001 30 1PX 0.15139 -0.12082 -0.30236 0.09626 -0.00003 31 1PY -0.00009 -0.00002 -0.00020 -0.00001 -0.04854 32 1PZ 0.14321 0.00141 0.36664 0.07499 -0.00006 33 1D 0 0.04153 0.00559 0.07699 0.00422 0.00000 34 1D+1 -0.07307 0.01519 0.00929 -0.01606 0.00001 35 1D-1 -0.00007 0.00000 -0.00005 -0.00001 0.00366 36 1D+2 0.05204 -0.01260 -0.04377 0.00717 0.00000 37 1D-2 0.00004 -0.00001 -0.00001 0.00001 0.00448 38 12 O 1S 0.42849 -0.15843 -0.57014 0.08785 -0.00002 39 1PX -0.22783 0.04866 0.17943 -0.00868 0.00000 40 1PY -0.00008 0.00002 0.00003 -0.00001 -0.01147 41 1PZ 0.12374 -0.03188 -0.04357 0.03046 -0.00001 42 13 O 1S 0.44564 0.02143 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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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.643893 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412627 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834115 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824290 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.412604 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824303 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 S 0.000000 12 O 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 0.834117 Mulliken charges: 1 1 C 0.051221 2 C 0.051179 3 C -0.172164 4 C -0.125511 5 C -0.125513 6 C -0.172172 7 H 0.155486 8 H 0.150227 9 H 0.150226 10 H 0.155486 11 S 1.340351 12 O -0.672868 13 O -0.643893 14 C -0.412627 15 H 0.165885 16 H 0.175710 17 C -0.412604 18 H 0.175697 19 H 0.165883 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051221 2 C 0.051179 3 C -0.016678 4 C 0.024715 5 C 0.024714 6 C -0.016686 11 S 1.340351 12 O -0.672868 13 O -0.643893 14 C -0.071031 17 C -0.071024 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2219 Y= 0.0008 Z= -1.9529 Tot= 3.7675 N-N= 3.377145538468D+02 E-N=-6.035279234210D+02 KE=-3.434134319414D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179097 -0.911290 2 O -1.109519 -1.101012 3 O -1.091799 -0.871290 4 O -1.031676 -1.024895 5 O -0.997327 -1.002861 6 O -0.910143 -0.910248 7 O -0.858973 -0.859479 8 O -0.782178 -0.777059 9 O -0.736732 -0.735604 10 O -0.731247 -0.607863 11 O -0.640871 -0.624418 12 O -0.619891 -0.575843 13 O -0.601197 -0.606869 14 O -0.554956 -0.472067 15 O -0.552548 -0.403008 16 O -0.541597 -0.426824 17 O -0.537174 -0.520000 18 O -0.532714 -0.426751 19 O -0.521919 -0.533822 20 O -0.512251 -0.481296 21 O -0.481918 -0.442139 22 O -0.466788 -0.448288 23 O -0.443616 -0.438846 24 O -0.435140 -0.269256 25 O -0.431658 -0.268679 26 O -0.415215 -0.381823 27 O -0.398904 -0.404882 28 O -0.329466 -0.310576 29 O -0.329406 -0.333683 30 V -0.054839 -0.293514 31 V -0.015579 -0.176829 32 V 0.016253 -0.263523 33 V 0.027785 -0.230585 34 V 0.046738 -0.097467 35 V 0.082054 -0.238587 36 V 0.102054 -0.037322 37 V 0.130767 -0.214237 38 V 0.134066 -0.206934 39 V 0.148558 -0.229275 40 V 0.159657 -0.195997 41 V 0.169937 -0.217928 42 V 0.175799 -0.197583 43 V 0.183567 -0.207586 44 V 0.196615 -0.235345 45 V 0.197518 -0.222740 46 V 0.201914 -0.240600 47 V 0.204242 -0.244158 48 V 0.208171 -0.268415 49 V 0.213881 -0.230412 50 V 0.215102 -0.230320 51 V 0.215319 -0.232411 52 V 0.220598 -0.224940 53 V 0.289553 -0.077377 54 V 0.292958 -0.123736 55 V 0.301243 -0.085603 56 V 0.302134 -0.106763 57 V 0.337438 -0.036242 Total kinetic energy from orbitals=-3.434134319414D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RPM6|ZDO|C8H8O2S1|VL915|21-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,0.1863702073,0 .6204160089,0.0102298587|C,0.2089585366,-0.8367595782,-0.0751239201|C, -0.9240203414,-1.5713570851,0.4729884664|C,-1.9841951025,-0.9289917759 ,1.0199729227|C,-2.0066592159,0.5163427262,1.1045523028|C,-0.967868938 8,1.2506368646,0.6381711864|H,-0.8893543145,-2.6588265076,0.4091811616 |H,-2.8416225533,-1.4741056066,1.4133577043|H,-2.8798685644,0.98504429 13,1.5572211939|H,-0.9670298574,2.338677131,0.7016443965|S,2.667214861 2,-0.1294621609,0.9760843605|O,3.9802875576,-0.0767767015,0.4231871719 |O,2.2825069906,-0.215742212,2.3443316946|C,1.3595425994,-1.4807154783 ,-0.4626883843|H,1.4929533522,-2.542937375,-0.29253892|H,2.0443072998, -1.1043214237,-1.2167525399|C,1.3157377144,1.3404931316,-0.2973758312| H,2.0107614286,1.0759805393,-1.0886551594|H,1.4165990304,2.3791665019, -0.0040796654||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=4. 247e-009|RMSF=5.880e-006|Dipole=-1.2698455,0.0253128,-0.7641602|PG=C01 [X(C8H8O2S1)]||@ When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 11:04:02 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\TS PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1863702073,0.6204160089,0.0102298587 C,0,0.2089585366,-0.8367595782,-0.0751239201 C,0,-0.9240203414,-1.5713570851,0.4729884664 C,0,-1.9841951025,-0.9289917759,1.0199729227 C,0,-2.0066592159,0.5163427262,1.1045523028 C,0,-0.9678689388,1.2506368646,0.6381711864 H,0,-0.8893543145,-2.6588265076,0.4091811616 H,0,-2.8416225533,-1.4741056066,1.4133577043 H,0,-2.8798685644,0.9850442913,1.5572211939 H,0,-0.9670298574,2.338677131,0.7016443965 S,0,2.6672148612,-0.1294621609,0.9760843605 O,0,3.9802875576,-0.0767767015,0.4231871719 O,0,2.2825069906,-0.215742212,2.3443316946 C,0,1.3595425994,-1.4807154783,-0.4626883843 H,0,1.4929533522,-2.542937375,-0.29253892 H,0,2.0443072998,-1.1043214237,-1.2167525399 C,0,1.3157377144,1.3404931316,-0.2973758312 H,0,2.0107614286,1.0759805393,-1.0886551594 H,0,1.4165990304,2.3791665019,-0.0040796654 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4257 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4239 calculate D2E/DX2 analytically ! ! R15 R(11,14) 2.3677 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.4793 calculate D2E/DX2 analytically ! ! R17 R(11,17) 2.3683 calculate D2E/DX2 analytically ! ! R18 R(11,18) 2.4793 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.084 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.0859 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0859 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.084 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9766 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 119.8156 calculate D2E/DX2 analytically ! ! A3 A(6,1,17) 121.3822 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9785 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 119.8117 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 121.3834 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4118 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 117.1432 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 121.4376 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5942 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 121.6235 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 117.7818 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5945 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.7815 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.6234 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4121 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.1425 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.4379 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 128.5879 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 107.1035 calculate D2E/DX2 analytically ! ! A21 A(12,11,16) 84.4293 calculate D2E/DX2 analytically ! ! A22 A(12,11,17) 107.1038 calculate D2E/DX2 analytically ! ! A23 A(12,11,18) 84.4295 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 113.5852 calculate D2E/DX2 analytically ! ! A25 A(13,11,16) 139.3036 calculate D2E/DX2 analytically ! ! A26 A(13,11,17) 113.5854 calculate D2E/DX2 analytically ! ! A27 A(13,11,18) 139.3006 calculate D2E/DX2 analytically ! ! A28 A(14,11,17) 73.2801 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 67.9874 calculate D2E/DX2 analytically ! ! A30 A(16,11,17) 67.9818 calculate D2E/DX2 analytically ! ! A31 A(16,11,18) 52.2725 calculate D2E/DX2 analytically ! ! A32 A(2,14,11) 91.3528 calculate D2E/DX2 analytically ! ! A33 A(2,14,15) 121.1931 calculate D2E/DX2 analytically ! ! A34 A(2,14,16) 124.1494 calculate D2E/DX2 analytically ! ! A35 A(11,14,15) 113.321 calculate D2E/DX2 analytically ! ! A36 A(15,14,16) 111.7799 calculate D2E/DX2 analytically ! ! A37 A(1,17,11) 91.34 calculate D2E/DX2 analytically ! ! A38 A(1,17,18) 124.1571 calculate D2E/DX2 analytically ! ! A39 A(1,17,19) 121.1962 calculate D2E/DX2 analytically ! ! A40 A(11,17,19) 113.3372 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 111.7783 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0067 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) -169.7443 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) 169.7358 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,14) -0.0018 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4488 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.5341 calculate D2E/DX2 analytically ! ! D7 D(17,1,6,5) -171.0222 calculate D2E/DX2 analytically ! ! D8 D(17,1,6,10) 9.9607 calculate D2E/DX2 analytically ! ! D9 D(2,1,17,11) -45.4452 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,18) 36.8102 calculate D2E/DX2 analytically ! ! D11 D(2,1,17,19) -163.9607 calculate D2E/DX2 analytically ! ! D12 D(6,1,17,11) 123.9397 calculate D2E/DX2 analytically ! ! D13 D(6,1,17,18) -153.8049 calculate D2E/DX2 analytically ! ! D14 D(6,1,17,19) 5.4242 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.458 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) -179.5233 calculate D2E/DX2 analytically ! ! D17 D(14,2,3,4) 171.0259 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,7) -9.9554 calculate D2E/DX2 analytically ! ! D19 D(1,2,14,11) 45.4633 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,15) 163.967 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,16) -36.8357 calculate D2E/DX2 analytically ! ! D22 D(3,2,14,11) -123.9166 calculate D2E/DX2 analytically ! ! D23 D(3,2,14,15) -5.4129 calculate D2E/DX2 analytically ! ! D24 D(3,2,14,16) 153.7844 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4913 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,8) 178.8018 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) 179.5322 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,8) -0.1747 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0021 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -179.7209 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.7158 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) -0.003 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4909 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.5342 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -178.8013 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.1735 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,2) -153.6423 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) 81.3043 calculate D2E/DX2 analytically ! ! D39 D(13,11,14,2) 58.536 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,15) -66.5174 calculate D2E/DX2 analytically ! ! D41 D(17,11,14,2) -50.4122 calculate D2E/DX2 analytically ! ! D42 D(17,11,14,15) -175.4656 calculate D2E/DX2 analytically ! ! D43 D(18,11,14,2) -77.1719 calculate D2E/DX2 analytically ! ! D44 D(18,11,14,15) 157.7747 calculate D2E/DX2 analytically ! ! D45 D(12,11,17,1) 153.6407 calculate D2E/DX2 analytically ! ! D46 D(12,11,17,19) -81.3041 calculate D2E/DX2 analytically ! ! D47 D(13,11,17,1) -58.5369 calculate D2E/DX2 analytically ! ! D48 D(13,11,17,19) 66.5184 calculate D2E/DX2 analytically ! ! D49 D(14,11,17,1) 50.4109 calculate D2E/DX2 analytically ! ! D50 D(14,11,17,19) 175.4662 calculate D2E/DX2 analytically ! ! D51 D(16,11,17,1) 77.173 calculate D2E/DX2 analytically ! ! D52 D(16,11,17,19) -157.7717 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.186370 0.620416 0.010230 2 6 0 0.208959 -0.836760 -0.075124 3 6 0 -0.924020 -1.571357 0.472988 4 6 0 -1.984195 -0.928992 1.019973 5 6 0 -2.006659 0.516343 1.104552 6 6 0 -0.967869 1.250637 0.638171 7 1 0 -0.889354 -2.658827 0.409181 8 1 0 -2.841623 -1.474106 1.413358 9 1 0 -2.879869 0.985044 1.557221 10 1 0 -0.967030 2.338677 0.701644 11 16 0 2.667215 -0.129462 0.976084 12 8 0 3.980288 -0.076777 0.423187 13 8 0 2.282507 -0.215742 2.344332 14 6 0 1.359543 -1.480715 -0.462688 15 1 0 1.492953 -2.542937 -0.292539 16 1 0 2.044307 -1.104321 -1.216753 17 6 0 1.315738 1.340493 -0.297376 18 1 0 2.010761 1.075981 -1.088655 19 1 0 1.416599 2.379167 -0.004080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459848 0.000000 3 C 2.500196 1.457293 0.000000 4 C 2.851596 2.453093 1.354915 0.000000 5 C 2.453110 2.851576 2.435050 1.447981 0.000000 6 C 1.457311 2.500187 2.827164 2.435051 1.354911 7 H 3.474158 2.181919 1.089891 2.136369 3.437093 8 H 3.940118 3.453669 2.137978 1.089533 2.180461 9 H 3.453687 3.940098 3.396482 2.180459 1.089534 10 H 2.181927 3.474150 3.916950 3.437094 2.136368 11 S 2.765824 2.765562 3.902453 4.719829 4.720028 12 O 3.879487 3.879280 5.127230 6.054542 6.054716 13 O 3.246688 3.246387 3.952396 4.524091 4.524373 14 C 2.452496 1.374310 2.469487 3.699090 4.216136 15 H 3.435933 2.146382 2.715099 4.051922 4.853694 16 H 2.816405 2.177937 3.447364 4.611129 4.942200 17 C 1.374265 2.452506 3.753512 4.216103 3.699047 18 H 2.177956 2.816436 4.249714 4.942257 4.611184 19 H 2.146362 3.435931 4.616571 4.853658 4.051898 6 7 8 9 10 6 C 0.000000 7 H 3.916951 0.000000 8 H 3.396482 2.494651 0.000000 9 H 2.137974 4.307892 2.463651 0.000000 10 H 1.089890 5.006657 4.307893 2.494651 0.000000 11 S 3.902908 4.400937 5.687404 5.687704 4.401677 12 O 5.127621 5.511859 7.033592 7.033864 5.512523 13 O 3.952998 4.446816 5.357882 5.358316 4.447805 14 C 3.753535 2.684332 4.601020 5.304019 4.621295 15 H 4.616608 2.486208 4.779229 5.915221 5.556085 16 H 4.249680 3.696825 5.561163 6.025603 4.960105 17 C 2.469450 4.621278 5.303981 4.600977 2.684295 18 H 3.447415 4.960138 6.025665 5.561222 3.696866 19 H 2.715097 5.556040 5.915174 4.779212 2.486237 11 12 13 14 15 11 S 0.000000 12 O 1.425704 0.000000 13 O 1.423919 2.567599 0.000000 14 C 2.367691 3.102277 3.214247 0.000000 15 H 2.968696 3.575059 3.604486 1.084004 0.000000 16 H 2.479294 2.737384 3.677993 1.085904 1.796602 17 C 2.368324 3.102852 3.214830 2.826387 3.887475 18 H 2.479349 2.737435 3.678015 2.711571 3.741456 19 H 2.969508 3.575851 3.605327 3.887450 4.931140 16 17 18 19 16 H 0.000000 17 C 2.711676 0.000000 18 H 2.184319 1.085886 0.000000 19 H 3.741561 1.083992 1.796560 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656087 0.730264 -0.645003 2 6 0 -0.655867 -0.729584 -0.645532 3 6 0 -1.801305 -1.413644 -0.059243 4 6 0 -2.852630 -0.724411 0.446196 5 6 0 -2.852908 0.723570 0.446641 6 6 0 -1.801834 1.413520 -0.058333 7 1 0 -1.783334 -2.503387 -0.059692 8 1 0 -3.719271 -1.232544 0.867881 9 1 0 -3.719767 1.231108 0.868593 10 1 0 -1.784295 2.503269 -0.058140 11 16 0 1.810685 -0.000153 0.370530 12 8 0 3.125650 0.000190 -0.180377 13 8 0 1.421628 -0.000880 1.740267 14 6 0 0.485475 -1.412527 -0.991446 15 1 0 0.602046 -2.464987 -0.759490 16 1 0 1.177670 -1.091121 -1.763944 17 6 0 0.484977 1.413860 -0.990360 18 1 0 1.177592 1.093198 -1.762765 19 1 0 0.601248 2.466153 -0.757554 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052490 0.7011612 0.6546778 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.239824666324 1.379999219991 -1.218878715453 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.239409276582 -1.378713488611 -1.219879455917 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -3.403973411220 -2.671400462110 -0.111953716304 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -5.390690166005 -1.368939225112 0.843188580784 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -5.391213957617 1.367348884858 0.844028388581 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -3.404973146055 2.671165394793 -0.110233286324 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -3.370013543321 -4.730716195535 -0.112800744609 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -7.028404202630 -2.329169827008 1.640056545348 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -7.029341834660 2.326456109654 1.641403691841 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -3.371828179074 4.730493093639 -0.109868979512 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S11 Shell 11 SPD 6 bf 29 - 37 3.421699399485 -0.000289923800 0.700200309349 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O12 Shell 12 SP 6 bf 38 - 41 5.906622501221 0.000358312886 -0.340863456850 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O13 Shell 13 SP 6 bf 42 - 45 2.686486940490 -0.001663466042 3.288627635354 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 0.917414841768 -2.669288351606 -1.873561613121 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 1.137701754859 -4.658149704214 -1.435228188987 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 2.225472959929 -2.061919440219 -3.333371032663 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 0.916474178973 2.671809100202 -1.871509819301 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 2.225325880122 2.065845267041 -3.331142823298 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.136194857692 4.660354268251 -1.431569023397 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 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 337.7145538468 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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\TS\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400174678936E-02 A.U. after 2 cycles NFock= 1 Conv=0.43D-09 -V/T= 1.0001 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=3.33D-01 Max=4.91D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=8.60D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.51D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=7.05D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.17D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.83D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.34D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.41D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=7.87D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.31D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.22D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=6.73D-09 Max=6.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 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 -- -1.17910 -1.10952 -1.09180 -1.03168 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53271 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32947 -0.32941 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28955 0.29296 Alpha virt. eigenvalues -- 0.30124 0.30213 0.33744 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17910 -1.10952 -1.09180 -1.03168 -0.99733 1 1 C 1S 0.06068 0.41302 -0.05964 -0.25024 -0.30075 2 1PX 0.02543 -0.02944 0.00346 -0.18557 0.00030 3 1PY -0.01004 -0.06036 0.00581 0.02702 -0.20438 4 1PZ 0.00349 0.03331 0.00417 0.06585 -0.01904 5 2 C 1S 0.06070 0.41303 -0.05963 -0.25024 0.30072 6 1PX 0.02544 -0.02946 0.00347 -0.18557 -0.00024 7 1PY 0.01004 0.06033 -0.00582 -0.02713 -0.20440 8 1PZ 0.00350 0.03336 0.00417 0.06584 0.01891 9 3 C 1S 0.01807 0.32673 -0.04903 0.17465 0.38235 10 1PX 0.00966 0.01725 0.00023 -0.15220 0.03733 11 1PY 0.00713 0.11650 -0.01665 0.06350 0.00333 12 1PZ -0.00276 -0.00811 0.00171 0.06945 -0.01755 13 4 C 1S 0.00848 0.29616 -0.04785 0.38778 0.17281 14 1PX 0.00570 0.09896 -0.01417 0.03796 0.07635 15 1PY 0.00162 0.04480 -0.00724 0.06445 -0.11988 16 1PZ -0.00227 -0.04781 0.00738 -0.01979 -0.03671 17 5 C 1S 0.00848 0.29616 -0.04785 0.38778 -0.17279 18 1PX 0.00570 0.09897 -0.01418 0.03799 -0.07631 19 1PY -0.00161 -0.04474 0.00723 -0.06442 -0.11994 20 1PZ -0.00227 -0.04784 0.00739 -0.01983 0.03663 21 6 C 1S 0.01806 0.32672 -0.04904 0.17466 -0.38235 22 1PX 0.00965 0.01729 0.00022 -0.15218 -0.03734 23 1PY -0.00713 -0.11649 0.01665 -0.06360 0.00330 24 1PZ -0.00276 -0.00818 0.00172 0.06940 0.01755 25 7 H 1S 0.00609 0.09960 -0.01539 0.04585 0.17474 26 8 H 1S 0.00150 0.08381 -0.01418 0.14412 0.06975 27 9 H 1S 0.00150 0.08381 -0.01418 0.14412 -0.06974 28 10 H 1S 0.00608 0.09960 -0.01540 0.04585 -0.17474 29 11 S 1S 0.63390 -0.02780 -0.00743 -0.02249 0.00001 30 1PX 0.15139 -0.12082 -0.30236 0.09626 -0.00003 31 1PY -0.00009 -0.00002 -0.00020 -0.00001 -0.04854 32 1PZ 0.14321 0.00141 0.36664 0.07499 -0.00006 33 1D 0 0.04153 0.00559 0.07699 0.00422 0.00000 34 1D+1 -0.07307 0.01519 0.00929 -0.01606 0.00001 35 1D-1 -0.00007 0.00000 -0.00005 -0.00001 0.00366 36 1D+2 0.05204 -0.01260 -0.04377 0.00717 0.00000 37 1D-2 0.00004 -0.00001 -0.00001 0.00001 0.00448 38 12 O 1S 0.42849 -0.15843 -0.57014 0.08785 -0.00002 39 1PX -0.22783 0.04866 0.17943 -0.00868 0.00000 40 1PY -0.00008 0.00002 0.00003 -0.00001 -0.01147 41 1PZ 0.12374 -0.03188 -0.04357 0.03046 -0.00001 42 13 O 1S 0.44564 0.02143 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-0.19786 -0.01180 -0.01228 24 1PZ 0.07694 0.07985 -0.01360 0.13102 0.01573 25 7 H 1S -0.11676 -0.07304 -0.24977 0.06683 0.00935 26 8 H 1S -0.13795 0.18818 0.05354 -0.19395 -0.04023 27 9 H 1S 0.13798 0.18815 0.05354 0.19406 -0.03971 28 10 H 1S 0.11675 -0.07305 -0.24977 -0.06686 0.00916 29 11 S 1S 0.00004 0.09477 -0.00696 -0.00069 0.50447 30 1PX -0.00004 -0.08006 -0.00410 0.00011 -0.06770 31 1PY -0.06997 0.00001 0.00003 0.09161 0.00014 32 1PZ -0.00008 -0.07203 0.00408 0.00015 -0.05752 33 1D 0 0.00000 0.00158 -0.00217 0.00000 -0.00670 34 1D+1 0.00001 0.01224 -0.00061 -0.00002 0.00939 35 1D-1 0.00591 0.00001 0.00000 -0.00685 0.00000 36 1D+2 0.00000 -0.01093 0.00657 0.00001 -0.00920 37 1D-2 0.00545 0.00000 0.00000 -0.00140 -0.00001 38 12 O 1S -0.00005 -0.12085 0.02813 0.00069 -0.49637 39 1PX -0.00001 -0.02792 0.00613 0.00036 -0.26852 40 1PY -0.02048 0.00000 0.00001 0.04505 0.00000 41 1PZ -0.00002 -0.02671 0.00337 -0.00009 0.09321 42 13 O 1S -0.00005 -0.06137 -0.00525 0.00067 -0.49784 43 1PX 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8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 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 0.834117 Mulliken charges: 1 1 C 0.051221 2 C 0.051179 3 C -0.172164 4 C -0.125511 5 C -0.125513 6 C -0.172172 7 H 0.155486 8 H 0.150227 9 H 0.150226 10 H 0.155486 11 S 1.340351 12 O -0.672868 13 O -0.643893 14 C -0.412627 15 H 0.165885 16 H 0.175710 17 C -0.412604 18 H 0.175697 19 H 0.165883 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051221 2 C 0.051179 3 C -0.016678 4 C 0.024715 5 C 0.024714 6 C -0.016686 11 S 1.340351 12 O -0.672868 13 O -0.643893 14 C -0.071031 17 C -0.071024 APT charges: 1 1 C -0.081893 2 C -0.082127 3 C -0.166446 4 C -0.161598 5 C -0.161531 6 C -0.166471 7 H 0.178995 8 H 0.190466 9 H 0.190459 10 H 0.179012 11 S 1.671470 12 O -0.955796 13 O -0.792358 14 C -0.264670 15 H 0.220294 16 H 0.123274 17 C -0.264669 18 H 0.123242 19 H 0.220283 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081893 2 C -0.082127 3 C 0.012549 4 C 0.028868 5 C 0.028929 6 C 0.012541 11 S 1.671470 12 O -0.955796 13 O -0.792358 14 C 0.078899 17 C 0.078856 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2219 Y= 0.0008 Z= -1.9529 Tot= 3.7675 N-N= 3.377145538468D+02 E-N=-6.035279234226D+02 KE=-3.434134319443D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179097 -0.911290 2 O -1.109519 -1.101012 3 O -1.091799 -0.871290 4 O -1.031676 -1.024895 5 O -0.997327 -1.002861 6 O -0.910143 -0.910248 7 O -0.858973 -0.859479 8 O -0.782178 -0.777059 9 O -0.736732 -0.735604 10 O -0.731247 -0.607863 11 O -0.640871 -0.624418 12 O -0.619891 -0.575843 13 O -0.601197 -0.606869 14 O -0.554956 -0.472067 15 O -0.552548 -0.403008 16 O -0.541597 -0.426824 17 O -0.537174 -0.520000 18 O -0.532714 -0.426751 19 O -0.521919 -0.533822 20 O -0.512251 -0.481296 21 O -0.481918 -0.442139 22 O -0.466788 -0.448288 23 O -0.443616 -0.438846 24 O -0.435140 -0.269256 25 O -0.431658 -0.268679 26 O -0.415215 -0.381823 27 O -0.398904 -0.404882 28 O -0.329466 -0.310576 29 O -0.329406 -0.333683 30 V -0.054839 -0.293514 31 V -0.015579 -0.176829 32 V 0.016253 -0.263523 33 V 0.027785 -0.230585 34 V 0.046738 -0.097467 35 V 0.082054 -0.238587 36 V 0.102054 -0.037322 37 V 0.130767 -0.214237 38 V 0.134066 -0.206934 39 V 0.148558 -0.229275 40 V 0.159657 -0.195997 41 V 0.169937 -0.217928 42 V 0.175799 -0.197583 43 V 0.183567 -0.207586 44 V 0.196615 -0.235345 45 V 0.197518 -0.222740 46 V 0.201914 -0.240600 47 V 0.204242 -0.244158 48 V 0.208171 -0.268415 49 V 0.213881 -0.230412 50 V 0.215102 -0.230320 51 V 0.215319 -0.232411 52 V 0.220598 -0.224940 53 V 0.289553 -0.077377 54 V 0.292958 -0.123736 55 V 0.301243 -0.085603 56 V 0.302134 -0.106763 57 V 0.337438 -0.036242 Total kinetic energy from orbitals=-3.434134319443D+01 Exact polarizability: 160.777 -0.008 107.373 -19.758 -0.005 61.762 Approx polarizability: 131.065 0.013 83.334 -27.283 -0.003 56.606 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 --- -486.6137 -2.1664 -1.7424 -0.0996 -0.0181 0.6875 Low frequencies --- 1.7843 73.6220 77.7137 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2167141 77.6998594 29.4637422 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 -- -486.6137 73.6220 77.7137 Red. masses -- 5.9709 7.6314 6.2085 Frc consts -- 0.8330 0.0244 0.0221 IR Inten -- 10.2086 3.4692 1.5957 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 -0.04 0.03 0.00 -0.11 0.03 -0.04 0.06 2 6 0.04 -0.05 -0.04 0.03 0.00 -0.11 -0.03 -0.04 -0.06 3 6 -0.02 -0.01 0.03 0.10 0.00 0.02 -0.11 -0.05 -0.21 4 6 0.01 -0.02 0.01 0.19 0.00 0.21 -0.07 -0.04 -0.13 5 6 0.01 0.02 0.01 0.19 0.00 0.21 0.06 -0.04 0.12 6 6 -0.02 0.01 0.03 0.10 0.00 0.02 0.11 -0.05 0.21 7 1 -0.02 -0.02 0.02 0.08 0.00 -0.01 -0.20 -0.05 -0.39 8 1 -0.01 0.01 0.01 0.26 0.00 0.35 -0.13 -0.04 -0.24 9 1 -0.01 -0.01 0.01 0.26 0.00 0.35 0.12 -0.04 0.24 10 1 -0.02 0.02 0.02 0.09 0.00 0.00 0.20 -0.05 0.39 11 16 0.16 0.00 0.17 -0.10 0.00 -0.04 0.00 0.03 0.00 12 8 0.04 0.00 -0.03 0.03 0.00 0.25 0.00 -0.16 0.00 13 8 -0.02 0.00 0.08 -0.40 0.00 -0.12 0.00 0.42 0.00 14 6 -0.23 -0.16 -0.24 0.03 0.01 -0.15 -0.05 -0.07 -0.05 15 1 -0.27 -0.20 -0.38 0.04 0.01 -0.17 -0.10 -0.08 -0.10 16 1 0.16 0.06 0.21 0.01 0.03 -0.16 0.04 -0.04 0.05 17 6 -0.23 0.16 -0.24 0.03 -0.01 -0.15 0.05 -0.07 0.05 18 1 0.16 -0.06 0.21 0.01 -0.03 -0.16 -0.04 -0.04 -0.04 19 1 -0.27 0.20 -0.38 0.05 -0.01 -0.17 0.10 -0.08 0.10 4 5 6 A A A Frequencies -- 97.9635 149.9221 165.3660 Red. masses -- 6.5246 10.1525 4.0970 Frc consts -- 0.0369 0.1344 0.0660 IR Inten -- 4.4896 4.9885 16.5178 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 0.01 -0.04 0.00 0.17 0.03 -0.02 0.05 2 6 -0.05 -0.10 -0.01 -0.04 0.00 0.17 -0.03 -0.02 -0.05 3 6 -0.15 -0.01 -0.08 -0.07 0.00 0.12 0.03 0.00 0.11 4 6 -0.08 0.08 -0.06 -0.18 0.00 -0.10 0.04 0.01 0.10 5 6 0.08 0.08 0.06 -0.18 0.00 -0.10 -0.04 0.01 -0.10 6 6 0.15 -0.01 0.08 -0.07 0.00 0.12 -0.03 0.00 -0.11 7 1 -0.28 -0.01 -0.16 -0.03 0.00 0.21 0.08 0.00 0.23 8 1 -0.16 0.14 -0.13 -0.25 0.00 -0.25 0.10 0.02 0.25 9 1 0.16 0.14 0.13 -0.25 0.00 -0.25 -0.10 0.02 -0.25 10 1 0.28 -0.01 0.16 -0.03 0.00 0.21 -0.08 0.00 -0.23 11 16 0.00 0.01 0.00 0.21 0.00 -0.17 0.00 -0.08 0.00 12 8 0.00 0.45 0.00 0.38 0.00 0.25 0.00 0.11 0.00 13 8 0.00 -0.12 0.00 -0.17 0.00 -0.27 0.00 0.15 0.00 14 6 -0.09 -0.18 0.04 -0.08 0.00 0.04 -0.12 -0.05 -0.25 15 1 -0.17 -0.18 0.07 -0.06 0.00 0.03 -0.14 -0.08 -0.40 16 1 -0.01 -0.22 0.10 -0.17 0.00 -0.03 -0.11 0.07 -0.18 17 6 0.09 -0.18 -0.04 -0.08 0.00 0.04 0.12 -0.05 0.25 18 1 0.01 -0.22 -0.10 -0.17 0.00 -0.03 0.11 0.07 0.19 19 1 0.17 -0.18 -0.07 -0.06 0.00 0.03 0.14 -0.08 0.40 7 8 9 A A A Frequencies -- 227.6226 241.4039 287.6668 Red. masses -- 5.2906 13.2108 3.8464 Frc consts -- 0.1615 0.4536 0.1875 IR Inten -- 5.2540 83.7907 24.9400 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 -0.15 0.04 -0.11 0.03 -0.03 -0.01 0.01 2 6 -0.13 0.01 -0.15 -0.04 -0.11 -0.03 -0.03 0.01 0.01 3 6 -0.14 0.01 -0.18 -0.06 -0.04 0.04 0.04 -0.01 0.11 4 6 0.01 0.00 0.15 -0.01 0.02 0.06 -0.03 0.00 -0.05 5 6 0.01 0.00 0.15 0.01 0.02 -0.06 -0.03 0.00 -0.05 6 6 -0.14 -0.01 -0.18 0.06 -0.04 -0.04 0.04 0.01 0.11 7 1 -0.24 0.00 -0.37 -0.09 -0.04 0.10 0.12 -0.01 0.26 8 1 0.09 0.00 0.32 0.01 0.07 0.15 -0.06 0.00 -0.11 9 1 0.09 0.00 0.32 -0.01 0.07 -0.15 -0.06 0.00 -0.11 10 1 -0.24 0.00 -0.37 0.09 -0.04 -0.10 0.12 0.01 0.26 11 16 0.06 0.00 -0.01 0.00 0.50 0.00 -0.08 0.00 -0.02 12 8 0.16 0.00 0.19 0.00 -0.27 0.00 0.01 0.00 0.17 13 8 0.20 0.00 0.04 0.00 -0.28 0.00 0.20 0.00 0.08 14 6 -0.04 0.05 0.03 -0.15 -0.15 -0.19 -0.01 0.13 -0.18 15 1 -0.02 0.07 0.11 -0.17 -0.17 -0.30 0.11 0.11 -0.33 16 1 -0.02 0.01 0.03 0.02 -0.05 0.03 -0.15 0.28 -0.25 17 6 -0.04 -0.05 0.03 0.15 -0.15 0.19 -0.01 -0.13 -0.18 18 1 -0.02 -0.01 0.03 -0.02 -0.05 -0.03 -0.15 -0.28 -0.25 19 1 -0.02 -0.07 0.11 0.17 -0.17 0.30 0.11 -0.11 -0.33 10 11 12 A A A Frequencies -- 366.2110 410.2232 442.5024 Red. masses -- 3.6323 2.5420 2.6365 Frc consts -- 0.2870 0.2520 0.3042 IR Inten -- 43.4748 0.5062 0.9957 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.04 0.03 0.14 0.06 0.01 -0.10 0.08 2 6 -0.05 0.00 0.04 -0.03 0.14 -0.06 -0.01 -0.10 -0.07 3 6 -0.06 -0.02 -0.03 0.03 0.02 -0.08 -0.08 -0.01 -0.10 4 6 -0.03 0.00 0.03 0.06 -0.08 0.09 0.07 0.07 0.14 5 6 -0.03 0.00 0.03 -0.06 -0.08 -0.09 -0.07 0.07 -0.14 6 6 -0.06 0.02 -0.03 -0.03 0.02 0.08 0.08 -0.01 0.10 7 1 -0.10 -0.02 -0.13 0.12 0.02 -0.15 -0.20 -0.01 -0.14 8 1 -0.03 0.00 0.04 0.19 -0.14 0.29 0.22 0.10 0.49 9 1 -0.03 0.00 0.04 -0.19 -0.14 -0.29 -0.22 0.10 -0.49 10 1 -0.10 0.02 -0.13 -0.12 0.02 0.15 0.20 -0.01 0.14 11 16 0.11 0.00 0.09 0.00 0.00 0.00 0.00 -0.01 0.00 12 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 0.07 0.22 -0.04 -0.11 -0.04 0.07 0.11 0.03 0.02 15 1 0.27 0.21 -0.21 -0.35 -0.06 0.18 0.21 0.03 -0.03 16 1 -0.05 0.46 -0.06 0.06 -0.26 0.14 0.10 0.13 0.04 17 6 0.07 -0.22 -0.04 0.11 -0.04 -0.07 -0.11 0.03 -0.02 18 1 -0.05 -0.46 -0.06 -0.06 -0.26 -0.14 -0.10 0.13 -0.04 19 1 0.27 -0.21 -0.21 0.35 -0.06 -0.18 -0.21 0.03 0.03 13 14 15 A A A Frequencies -- 449.2722 486.3377 558.3651 Red. masses -- 2.9832 4.8318 6.7788 Frc consts -- 0.3548 0.6733 1.2452 IR Inten -- 47.1056 0.3607 1.1512 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.01 0.23 -0.18 -0.02 0.09 0.16 -0.02 -0.05 2 6 0.10 0.00 0.23 0.18 -0.02 -0.09 0.16 0.02 -0.05 3 6 -0.05 -0.03 -0.11 0.16 0.11 -0.05 -0.05 0.35 0.01 4 6 0.04 0.00 0.03 0.14 0.13 -0.10 -0.25 0.02 0.12 5 6 0.04 0.00 0.03 -0.14 0.13 0.10 -0.25 -0.02 0.12 6 6 -0.05 0.03 -0.11 -0.16 0.11 0.05 -0.05 -0.35 0.01 7 1 -0.24 -0.03 -0.49 0.08 0.10 0.02 -0.06 0.33 -0.03 8 1 -0.02 0.01 -0.06 0.17 -0.02 -0.19 -0.14 -0.20 0.05 9 1 -0.01 -0.01 -0.05 -0.17 -0.02 0.19 -0.14 0.20 0.05 10 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 -0.06 -0.33 -0.03 11 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 13 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 14 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 0.14 -0.05 -0.08 15 1 -0.06 -0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 -0.10 16 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 0.15 -0.06 -0.08 17 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 0.14 0.05 -0.08 18 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 0.15 0.06 -0.08 19 1 -0.05 0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 -0.10 16 17 18 A A A Frequencies -- 708.2535 729.4203 741.3097 Red. masses -- 3.1353 1.1332 1.0747 Frc consts -- 0.9266 0.3552 0.3480 IR Inten -- 0.0284 3.3460 0.0050 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.03 0.26 0.00 0.00 0.01 -0.01 0.00 -0.02 2 6 -0.12 -0.03 -0.26 0.00 0.00 0.01 0.01 0.00 0.02 3 6 0.00 -0.02 0.04 0.02 0.01 0.02 -0.01 0.00 0.01 4 6 -0.04 0.00 -0.06 0.01 0.00 0.01 -0.02 -0.01 0.00 5 6 0.04 0.00 0.06 0.01 0.00 0.01 0.02 -0.01 0.00 6 6 0.00 -0.02 -0.04 0.02 -0.01 0.02 0.01 0.00 -0.01 7 1 0.20 -0.01 0.53 -0.09 0.00 -0.22 0.02 0.00 0.06 8 1 -0.06 0.03 -0.07 -0.09 0.00 -0.21 -0.02 0.01 0.01 9 1 0.06 0.03 0.07 -0.09 0.00 -0.21 0.02 0.01 0.00 10 1 -0.20 -0.01 -0.53 -0.09 0.00 -0.22 -0.02 0.00 -0.06 11 16 0.00 0.00 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 12 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 14 6 0.02 0.04 0.03 -0.02 -0.02 -0.05 0.02 0.01 0.04 15 1 -0.02 0.06 0.17 0.18 0.10 0.38 -0.23 -0.13 -0.45 16 1 0.16 -0.06 0.12 -0.27 -0.15 -0.31 0.28 0.17 0.34 17 6 -0.02 0.04 -0.03 -0.02 0.02 -0.05 -0.02 0.01 -0.04 18 1 -0.16 -0.06 -0.12 -0.28 0.15 -0.32 -0.28 0.17 -0.34 19 1 0.02 0.06 -0.17 0.19 -0.10 0.38 0.22 -0.13 0.45 19 20 21 A A A Frequencies -- 813.0170 820.6295 859.5170 Red. masses -- 1.2593 5.6167 2.7379 Frc consts -- 0.4904 2.2286 1.1917 IR Inten -- 73.9794 2.3844 6.3463 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.11 -0.01 -0.05 -0.03 -0.13 0.05 2 6 -0.02 0.00 -0.05 -0.11 -0.01 0.05 -0.03 0.13 0.05 3 6 0.03 0.00 0.06 0.06 -0.22 -0.03 0.09 0.14 -0.05 4 6 0.02 0.00 0.05 0.27 0.16 -0.13 0.05 0.03 -0.03 5 6 0.02 0.00 0.05 -0.27 0.16 0.13 0.05 -0.03 -0.03 6 6 0.03 0.00 0.06 -0.06 -0.22 0.03 0.09 -0.14 -0.05 7 1 -0.12 0.00 -0.26 -0.06 -0.20 0.09 0.20 0.14 -0.09 8 1 -0.24 0.00 -0.49 0.29 0.05 -0.14 0.14 -0.10 0.00 9 1 -0.24 0.00 -0.49 -0.29 0.05 0.14 0.14 0.10 0.00 10 1 -0.12 0.00 -0.26 0.06 -0.20 -0.09 0.20 -0.14 -0.09 11 16 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 13 8 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 14 6 0.00 0.03 0.02 -0.14 0.05 0.08 -0.10 0.10 0.03 15 1 -0.13 -0.02 -0.11 -0.06 0.03 -0.09 -0.53 0.03 -0.04 16 1 0.20 0.04 0.20 -0.22 0.25 0.07 -0.13 -0.14 -0.07 17 6 0.00 -0.03 0.02 0.14 0.05 -0.08 -0.10 -0.10 0.03 18 1 0.20 -0.04 0.20 0.22 0.25 -0.07 -0.13 0.14 -0.07 19 1 -0.13 0.02 -0.11 0.06 0.03 0.09 -0.53 -0.03 -0.04 22 23 24 A A A Frequencies -- 894.3108 944.5306 955.8874 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8717 IR Inten -- 1.1302 5.6613 7.1889 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.06 -0.02 0.01 -0.01 -0.04 0.02 -0.05 2 6 0.03 0.00 0.06 -0.02 -0.01 -0.01 0.04 0.02 0.05 3 6 -0.03 0.03 -0.10 0.02 0.06 -0.05 -0.04 -0.09 0.00 4 6 -0.03 -0.01 -0.06 0.04 0.02 0.02 -0.02 0.02 -0.03 5 6 0.03 -0.01 0.06 0.04 -0.02 0.02 0.02 0.02 0.03 6 6 0.03 0.03 0.10 0.02 -0.06 -0.05 0.04 -0.09 0.00 7 1 0.27 0.03 0.48 0.13 0.06 0.15 -0.05 -0.08 0.11 8 1 0.16 -0.03 0.31 -0.04 -0.04 -0.22 0.03 0.14 0.20 9 1 -0.16 -0.03 -0.31 -0.04 0.04 -0.22 -0.02 0.14 -0.20 10 1 -0.27 0.03 -0.48 0.13 -0.06 0.15 0.05 -0.08 -0.12 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 14 6 -0.01 -0.03 0.01 -0.05 -0.07 0.07 0.04 0.07 -0.07 15 1 0.11 -0.02 -0.06 0.31 -0.05 -0.20 -0.33 0.06 0.21 16 1 -0.14 0.08 -0.08 -0.30 0.39 -0.01 0.30 -0.39 0.01 17 6 0.01 -0.03 -0.01 -0.05 0.07 0.07 -0.04 0.07 0.07 18 1 0.14 0.08 0.08 -0.30 -0.39 -0.01 -0.30 -0.39 -0.01 19 1 -0.11 -0.02 0.06 0.31 0.05 -0.20 0.33 0.06 -0.21 25 26 27 A A A Frequencies -- 956.6711 976.2061 985.6455 Red. masses -- 1.6688 2.9053 1.6946 Frc consts -- 0.8999 1.6313 0.9700 IR Inten -- 21.2976 194.9191 0.0189 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.03 0.02 -0.05 0.01 0.00 0.03 2 6 0.01 0.00 0.01 -0.03 -0.02 -0.05 -0.01 0.00 -0.03 3 6 -0.06 -0.04 -0.08 0.04 0.00 0.07 0.05 0.01 0.08 4 6 0.02 -0.01 0.07 -0.02 0.01 -0.04 -0.06 0.00 -0.13 5 6 0.02 0.01 0.07 -0.02 -0.01 -0.04 0.06 0.00 0.13 6 6 -0.06 0.04 -0.08 0.04 0.00 0.07 -0.05 0.01 -0.08 7 1 0.17 -0.03 0.43 -0.19 -0.01 -0.30 -0.15 0.01 -0.33 8 1 -0.19 0.03 -0.32 0.08 0.01 0.17 0.26 -0.03 0.51 9 1 -0.19 -0.03 -0.32 0.08 -0.01 0.17 -0.26 -0.03 -0.51 10 1 0.17 0.03 0.43 -0.19 0.01 -0.30 0.15 0.01 0.33 11 16 -0.01 0.00 -0.01 -0.05 0.00 -0.04 0.00 0.00 0.00 12 8 0.07 0.00 -0.04 0.19 0.00 -0.09 0.00 0.00 0.00 13 8 -0.03 0.00 0.09 -0.07 0.00 0.20 0.00 0.00 0.00 14 6 0.04 0.00 -0.02 0.03 -0.05 0.05 -0.01 -0.01 0.01 15 1 -0.18 -0.05 -0.07 -0.02 -0.15 -0.39 0.06 0.00 -0.02 16 1 -0.03 -0.22 -0.16 -0.25 0.05 -0.17 -0.02 0.07 0.03 17 6 0.04 0.00 -0.02 0.03 0.05 0.06 0.01 -0.01 -0.01 18 1 -0.04 0.21 -0.16 -0.25 -0.06 -0.17 0.02 0.07 -0.03 19 1 -0.18 0.05 -0.07 -0.02 0.15 -0.39 -0.06 0.00 0.02 28 29 30 A A A Frequencies -- 1025.1457 1049.1348 1103.5184 Red. masses -- 1.7309 1.1966 1.8017 Frc consts -- 1.0717 0.7760 1.2927 IR Inten -- 38.3495 2.1927 3.3071 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.00 0.00 0.03 -0.01 0.04 0.01 2 6 0.01 0.00 0.03 0.00 0.00 -0.03 -0.01 -0.04 0.01 3 6 0.01 0.03 -0.02 0.00 -0.01 0.01 -0.02 0.06 0.01 4 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.08 0.15 -0.03 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.08 -0.15 -0.04 6 6 0.01 -0.03 -0.02 0.00 -0.01 -0.01 -0.02 -0.06 0.01 7 1 0.09 0.03 0.05 -0.03 -0.01 -0.01 -0.53 0.06 0.27 8 1 0.02 -0.05 -0.03 -0.01 0.03 0.02 -0.02 0.31 0.01 9 1 0.02 0.05 -0.03 0.01 0.03 -0.02 -0.02 -0.31 0.01 10 1 0.09 -0.03 0.05 0.03 -0.01 0.01 -0.53 -0.06 0.27 11 16 -0.06 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 12 8 0.11 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.03 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.07 0.02 -0.04 0.06 0.02 0.06 0.00 0.01 -0.01 15 1 0.25 0.14 0.35 -0.29 -0.11 -0.31 -0.04 0.01 0.03 16 1 0.30 0.19 0.35 -0.32 -0.22 -0.38 0.05 -0.03 0.02 17 6 -0.07 -0.02 -0.04 -0.06 0.02 -0.06 0.00 -0.01 -0.01 18 1 0.30 -0.19 0.35 0.32 -0.22 0.38 0.05 0.03 0.02 19 1 0.25 -0.15 0.36 0.29 -0.11 0.31 -0.04 -0.01 0.03 31 32 33 A A A Frequencies -- 1165.0158 1193.3614 1223.2301 Red. masses -- 1.3487 1.0583 17.7467 Frc consts -- 1.0786 0.8880 15.6453 IR Inten -- 11.2412 1.5618 220.8476 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 0.03 0.02 -0.04 -0.01 0.00 0.00 0.01 2 6 0.04 0.07 -0.03 0.02 0.04 -0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 0.01 0.00 -0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 0.01 0.00 0.01 0.00 7 1 0.30 -0.05 -0.15 0.26 0.02 -0.13 0.00 -0.01 0.02 8 1 -0.24 0.51 0.11 -0.26 0.57 0.13 0.01 -0.02 0.01 9 1 0.24 0.51 -0.11 -0.26 -0.57 0.13 0.01 0.02 0.01 10 1 -0.30 -0.06 0.15 0.26 -0.02 -0.13 0.00 0.01 0.02 11 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 14 6 0.01 -0.05 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 15 1 0.17 -0.03 -0.06 0.03 0.00 0.00 -0.05 -0.02 -0.02 16 1 -0.03 0.05 -0.01 -0.01 0.04 0.01 -0.13 -0.13 -0.19 17 6 -0.01 -0.05 -0.01 -0.01 0.00 0.00 0.02 0.01 -0.01 18 1 0.03 0.05 0.01 -0.01 -0.04 0.01 -0.13 0.13 -0.19 19 1 -0.17 -0.03 0.06 0.03 0.00 0.00 -0.05 0.02 -0.02 34 35 36 A A A Frequencies -- 1268.8159 1304.7042 1314.1235 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1973 IR Inten -- 0.0139 13.4110 56.0311 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.03 0.02 0.05 0.00 0.06 -0.01 -0.03 2 6 0.05 0.08 -0.03 -0.02 0.05 0.00 0.06 0.01 -0.03 3 6 0.01 -0.03 0.00 -0.04 -0.03 0.02 0.01 -0.02 0.00 4 6 0.00 -0.03 0.00 0.00 0.02 0.00 -0.01 -0.05 0.01 5 6 0.00 -0.03 0.00 0.00 0.02 0.00 -0.01 0.05 0.01 6 6 -0.01 -0.03 0.00 0.04 -0.03 -0.02 0.01 0.02 0.00 7 1 -0.61 -0.04 0.29 0.00 -0.02 0.00 -0.18 -0.02 0.09 8 1 -0.05 0.07 0.02 0.10 -0.20 -0.05 -0.05 0.03 0.02 9 1 0.05 0.07 -0.02 -0.10 -0.20 0.05 -0.05 -0.03 0.02 10 1 0.61 -0.04 -0.29 0.00 -0.02 0.00 -0.18 0.02 0.09 11 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 8 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 -0.01 0.00 15 1 0.07 -0.01 0.00 0.43 -0.01 -0.28 -0.38 0.01 0.26 16 1 -0.05 0.12 0.00 0.15 -0.39 -0.02 -0.19 0.45 0.00 17 6 0.00 -0.03 -0.01 0.01 0.00 -0.01 0.02 0.01 0.00 18 1 0.05 0.12 0.00 -0.15 -0.39 0.02 -0.19 -0.45 0.00 19 1 -0.07 -0.01 0.00 -0.43 -0.01 0.28 -0.38 -0.01 0.26 37 38 39 A A A Frequencies -- 1354.7774 1381.9457 1449.3358 Red. masses -- 2.0054 1.9511 6.6487 Frc consts -- 2.1686 2.1953 8.2285 IR Inten -- 0.1101 1.9059 28.9055 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 0.04 -0.05 0.07 0.02 -0.17 0.36 0.08 2 6 0.06 0.08 -0.04 -0.05 -0.07 0.02 -0.17 -0.36 0.08 3 6 -0.10 -0.08 0.05 -0.06 0.00 0.03 0.19 0.11 -0.10 4 6 -0.04 0.07 0.02 0.02 0.15 -0.01 -0.03 -0.17 0.02 5 6 0.04 0.07 -0.02 0.02 -0.15 -0.01 -0.03 0.17 0.02 6 6 0.10 -0.08 -0.05 -0.06 0.00 0.03 0.19 -0.11 -0.10 7 1 0.19 -0.05 -0.09 0.47 0.02 -0.23 0.02 0.04 0.00 8 1 0.20 -0.45 -0.10 0.13 -0.14 -0.06 -0.22 0.31 0.11 9 1 -0.20 -0.45 0.10 0.13 0.14 -0.06 -0.22 -0.31 0.11 10 1 -0.19 -0.05 0.09 0.47 -0.02 -0.23 0.02 -0.04 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 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 0.06 -0.06 -0.01 0.07 -0.04 -0.03 0.04 0.02 -0.02 15 1 -0.17 -0.04 0.14 -0.26 -0.04 0.17 -0.26 -0.03 0.10 16 1 -0.10 0.31 -0.02 -0.01 0.21 0.01 0.02 -0.07 -0.02 17 6 -0.06 -0.06 0.01 0.07 0.04 -0.03 0.04 -0.02 -0.02 18 1 0.10 0.31 0.02 -0.01 -0.21 0.01 0.02 0.07 -0.02 19 1 0.17 -0.04 -0.14 -0.26 0.04 0.17 -0.26 0.03 0.10 40 41 42 A A A Frequencies -- 1532.4084 1640.6136 1652.0060 Red. masses -- 7.0152 9.5787 9.8629 Frc consts -- 9.7060 15.1904 15.8591 IR Inten -- 73.3612 3.5651 2.3330 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 -0.09 0.43 0.17 -0.16 -0.14 -0.07 0.05 2 6 0.28 -0.26 -0.09 -0.43 0.17 0.16 -0.14 0.06 0.05 3 6 -0.16 0.05 0.07 0.00 0.05 0.01 -0.29 0.21 0.14 4 6 0.08 -0.02 -0.04 0.09 -0.05 -0.04 0.28 -0.32 -0.14 5 6 0.08 0.02 -0.04 -0.08 -0.05 0.04 0.28 0.32 -0.14 6 6 -0.16 -0.05 0.07 0.00 0.05 -0.01 -0.29 -0.21 0.14 7 1 0.24 0.04 -0.09 -0.09 0.03 0.03 -0.04 0.18 0.01 8 1 0.10 -0.08 -0.04 0.00 0.12 -0.01 0.19 -0.04 -0.10 9 1 0.10 0.08 -0.04 0.00 0.12 0.01 0.19 0.04 -0.10 10 1 0.24 -0.04 -0.09 0.09 0.03 -0.03 -0.04 -0.18 0.01 11 16 -0.02 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 12 8 0.01 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 -0.17 0.19 0.11 0.31 -0.19 -0.11 0.13 -0.07 -0.05 15 1 -0.09 0.12 -0.06 -0.06 -0.17 0.06 -0.01 -0.06 0.03 16 1 -0.24 -0.21 -0.14 0.18 0.11 -0.07 0.08 0.04 -0.04 17 6 -0.17 -0.19 0.11 -0.30 -0.19 0.11 0.13 0.07 -0.05 18 1 -0.24 0.21 -0.14 -0.18 0.11 0.07 0.08 -0.04 -0.04 19 1 -0.09 -0.12 -0.06 0.06 -0.17 -0.06 -0.01 0.07 0.03 43 44 45 A A A Frequencies -- 1729.2751 2698.7207 2702.1206 Red. masses -- 9.5878 1.0940 1.0952 Frc consts -- 16.8926 4.6943 4.7116 IR Inten -- 0.4877 17.2174 90.0624 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 -0.17 0.03 0.00 0.03 0.00 0.00 -0.02 0.00 8 1 -0.03 -0.27 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 9 1 0.03 -0.27 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 10 1 0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 0.03 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 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 -0.01 0.03 0.04 -0.04 -0.03 -0.04 0.04 15 1 -0.01 -0.02 0.00 0.07 -0.36 0.07 -0.07 0.38 -0.07 16 1 0.01 0.00 0.02 -0.39 -0.15 0.43 0.38 0.14 -0.41 17 6 -0.01 -0.02 0.01 -0.03 0.04 0.04 -0.03 0.04 0.04 18 1 -0.01 0.00 -0.02 0.39 -0.15 -0.42 0.38 -0.14 -0.42 19 1 0.01 -0.02 0.00 -0.07 -0.36 -0.07 -0.07 -0.38 -0.07 46 47 48 A A A Frequencies -- 2744.0370 2748.4212 2753.7126 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4712 53.1560 58.9939 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 -0.02 0.03 0.01 -0.01 -0.03 -0.02 0.01 5 6 -0.03 0.02 0.02 0.03 -0.01 -0.01 0.03 -0.02 -0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 8 1 -0.42 -0.24 0.21 -0.33 -0.19 0.16 0.36 0.20 -0.17 9 1 0.42 -0.24 -0.21 -0.33 0.19 0.16 -0.36 0.20 0.17 10 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 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 0.01 0.00 15 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.02 -0.16 0.04 16 1 0.02 0.01 -0.02 0.03 0.01 -0.03 0.08 0.04 -0.09 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 1 -0.02 0.01 0.02 0.03 -0.01 -0.03 -0.08 0.04 0.09 19 1 0.00 0.01 0.00 0.00 0.03 0.01 -0.02 -0.16 -0.04 49 50 51 A A A Frequencies -- 2761.0209 2761.6578 2770.5917 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7404 4.8336 4.7839 IR Inten -- 421.0555 249.3803 21.1398 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 4 6 -0.01 -0.01 0.00 -0.04 -0.02 0.02 0.01 0.01 -0.01 5 6 0.01 -0.01 0.00 -0.04 0.02 0.02 0.01 -0.01 -0.01 6 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 7 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 -0.20 0.00 8 1 0.10 0.05 -0.05 0.43 0.25 -0.21 -0.16 -0.09 0.08 9 1 -0.11 0.06 0.05 0.43 -0.25 -0.21 -0.16 0.09 0.08 10 1 0.00 0.16 0.00 -0.01 -0.35 0.00 0.00 0.20 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 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 0.02 -0.04 -0.01 -0.01 0.01 0.01 -0.02 0.03 0.01 15 1 -0.07 0.56 -0.12 0.03 -0.22 0.05 0.06 -0.52 0.12 16 1 -0.23 -0.11 0.26 0.10 0.05 -0.12 0.23 0.11 -0.26 17 6 -0.02 -0.03 0.01 -0.01 -0.01 0.01 -0.02 -0.03 0.01 18 1 0.22 -0.11 -0.25 0.11 -0.05 -0.13 0.23 -0.11 -0.26 19 1 0.07 0.55 0.12 0.03 0.23 0.05 0.06 0.52 0.12 ------------------- - 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 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 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 -- 900.008512573.931842756.68595 X 0.99977 0.00001 -0.02126 Y -0.00001 1.00000 0.00010 Z 0.02126 -0.00010 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00525 0.70116 0.65468 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.5 (Joules/Mol) 82.55389 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.93 111.81 140.95 215.70 237.92 (Kelvin) 327.50 347.33 413.89 526.90 590.22 636.66 646.40 699.73 803.36 1019.02 1049.47 1066.58 1169.75 1180.70 1236.65 1286.71 1358.97 1375.31 1376.43 1404.54 1418.12 1474.95 1509.47 1587.71 1676.20 1716.98 1759.95 1825.54 1877.18 1890.73 1949.22 1988.31 2085.27 2204.79 2360.47 2376.87 2488.04 3882.85 3887.74 3948.05 3954.36 3961.97 3972.49 3973.40 3986.26 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095059 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146945 Sum of electronic and thermal Free Energies= 0.099061 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.779 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.372 29.278 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.948 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.793 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.362 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188695D-43 -43.724240 -100.678783 Total V=0 0.613914D+17 16.788108 38.656047 Vib (Bot) 0.243660D-57 -57.613216 -132.659332 Vib (Bot) 1 0.279996D+01 0.447152 1.029607 Vib (Bot) 2 0.265095D+01 0.423402 0.974919 Vib (Bot) 3 0.209576D+01 0.321341 0.739915 Vib (Bot) 4 0.135253D+01 0.131146 0.301974 Vib (Bot) 5 0.122049D+01 0.086533 0.199249 Vib (Bot) 6 0.866181D+00 -0.062391 -0.143662 Vib (Bot) 7 0.811732D+00 -0.090588 -0.208586 Vib (Bot) 8 0.665617D+00 -0.176776 -0.407041 Vib (Bot) 9 0.498424D+00 -0.302401 -0.696304 Vib (Bot) 10 0.431211D+00 -0.365310 -0.841158 Vib (Bot) 11 0.389888D+00 -0.409060 -0.941896 Vib (Bot) 12 0.381926D+00 -0.418021 -0.962529 Vib (Bot) 13 0.342015D+00 -0.465954 -1.072899 Vib (Bot) 14 0.278796D+00 -0.554714 -1.277276 Vib (V=0) 0.792742D+03 2.899132 6.675498 Vib (V=0) 1 0.334426D+01 0.524300 1.207245 Vib (V=0) 2 0.319769D+01 0.504837 1.162430 Vib (V=0) 3 0.265458D+01 0.423995 0.976285 Vib (V=0) 4 0.194199D+01 0.288246 0.663712 Vib (V=0) 5 0.181893D+01 0.259817 0.598250 Vib (V=0) 6 0.150013D+01 0.176130 0.405555 Vib (V=0) 7 0.145337D+01 0.162375 0.373883 Vib (V=0) 8 0.133249D+01 0.124665 0.287052 Vib (V=0) 9 0.120599D+01 0.081345 0.187304 Vib (V=0) 10 0.116026D+01 0.064555 0.148644 Vib (V=0) 11 0.113404D+01 0.054630 0.125791 Vib (V=0) 12 0.112918D+01 0.052763 0.121491 Vib (V=0) 13 0.110578D+01 0.043670 0.100555 Vib (V=0) 14 0.107247D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904611D+06 5.956462 13.715260 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004234 0.000004733 -0.000005574 2 6 0.000015651 -0.000009931 -0.000011929 3 6 -0.000004547 -0.000000883 0.000003662 4 6 0.000003305 -0.000004900 -0.000000136 5 6 0.000001464 0.000004827 -0.000000328 6 6 -0.000002660 -0.000000019 0.000002109 7 1 -0.000000736 -0.000000125 -0.000001445 8 1 -0.000000464 -0.000000202 -0.000000439 9 1 -0.000000048 0.000000172 0.000000154 10 1 -0.000000180 0.000000292 0.000000031 11 16 0.000010474 0.000010441 0.000000011 12 8 0.000010139 -0.000000651 0.000000039 13 8 -0.000000871 -0.000002395 0.000011487 14 6 -0.000026527 0.000002647 -0.000004362 15 1 0.000000979 0.000000663 0.000002789 16 1 0.000000613 -0.000003092 0.000002508 17 6 0.000002317 -0.000006807 0.000000981 18 1 -0.000002509 0.000002151 -0.000001990 19 1 -0.000002166 0.000003078 0.000002432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026527 RMS 0.000005880 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015364 RMS 0.000003166 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04100 0.00609 0.00668 0.00731 0.00845 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 Eigenvalues --- 0.01806 0.01999 0.02113 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03589 Eigenvalues --- 0.03694 0.04569 0.06616 0.07903 0.10307 Eigenvalues --- 0.10516 0.10922 0.11043 0.11049 0.11630 Eigenvalues --- 0.14792 0.14917 0.15919 0.22737 0.23390 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35679 0.38932 0.42781 Eigenvalues --- 0.49751 0.52280 0.55778 0.59524 0.63730 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R15 R17 D21 D10 D24 1 -0.52911 -0.52906 -0.29150 0.29144 -0.24291 D13 R16 R18 A28 R5 1 0.24288 -0.11454 -0.11453 0.10808 0.09885 Angle between quadratic step and forces= 66.36 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018842 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75871 0.00000 0.00000 -0.00001 -0.00001 2.75870 R2 2.75392 0.00000 0.00000 -0.00001 -0.00001 2.75391 R3 2.59698 0.00000 0.00000 0.00005 0.00005 2.59703 R4 2.75388 0.00000 0.00000 0.00002 0.00002 2.75391 R5 2.59707 -0.00002 0.00000 -0.00004 -0.00004 2.59703 R6 2.56042 0.00000 0.00000 -0.00001 -0.00001 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.69419 0.00001 0.00000 0.00002 0.00002 2.69421 R14 2.69082 0.00001 0.00000 0.00003 0.00003 2.69085 R15 4.47429 0.00002 0.00000 0.00055 0.00055 4.47484 R16 4.68519 0.00000 0.00000 0.00008 0.00008 4.68526 R17 4.47548 0.00000 0.00000 -0.00065 -0.00065 4.47484 R18 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68526 R19 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R20 2.05206 0.00000 0.00000 -0.00003 -0.00003 2.05203 R21 2.05203 0.00000 0.00000 0.00001 0.00001 2.05203 R22 2.04845 0.00000 0.00000 0.00002 0.00002 2.04847 A1 2.05908 0.00000 0.00000 0.00002 0.00002 2.05910 A2 2.09118 0.00000 0.00000 -0.00003 -0.00003 2.09115 A3 2.11852 0.00000 0.00000 0.00000 0.00000 2.11851 A4 2.05911 0.00000 0.00000 -0.00002 -0.00002 2.05910 A5 2.09111 0.00000 0.00000 0.00004 0.00004 2.09115 A6 2.11854 0.00000 0.00000 -0.00003 -0.00003 2.11851 A7 2.11904 0.00000 0.00000 0.00001 0.00001 2.11904 A8 2.04453 0.00000 0.00000 -0.00001 -0.00001 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 -0.00001 -0.00001 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.24428 0.00000 0.00000 -0.00009 -0.00009 2.24419 A20 1.86931 0.00000 0.00000 0.00010 0.00010 1.86940 A21 1.47357 0.00000 0.00000 0.00009 0.00009 1.47366 A22 1.86931 0.00000 0.00000 0.00009 0.00009 1.86940 A23 1.47357 0.00000 0.00000 0.00009 0.00009 1.47366 A24 1.98244 0.00000 0.00000 -0.00002 -0.00002 1.98242 A25 2.43131 0.00000 0.00000 -0.00005 -0.00005 2.43125 A26 1.98244 0.00000 0.00000 -0.00002 -0.00002 1.98242 A27 2.43125 0.00000 0.00000 0.00000 0.00000 2.43125 A28 1.27898 -0.00001 0.00000 0.00002 0.00002 1.27900 A29 1.18660 0.00000 0.00000 0.00001 0.00001 1.18662 A30 1.18651 0.00000 0.00000 0.00011 0.00011 1.18662 A31 0.91233 0.00000 0.00000 0.00010 0.00010 0.91243 A32 1.59441 0.00001 0.00000 0.00000 0.00000 1.59440 A33 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A34 2.16682 0.00001 0.00000 0.00008 0.00008 2.16689 A35 1.97783 0.00000 0.00000 0.00006 0.00006 1.97789 A36 1.95093 0.00000 0.00000 -0.00001 -0.00001 1.95092 A37 1.59418 0.00001 0.00000 0.00022 0.00022 1.59440 A38 2.16695 0.00000 0.00000 -0.00006 -0.00006 2.16689 A39 2.11527 0.00000 0.00000 -0.00006 -0.00006 2.11521 A40 1.97811 0.00000 0.00000 -0.00022 -0.00022 1.97789 A41 1.95090 0.00000 0.00000 0.00002 0.00002 1.95092 D1 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D2 -2.96260 0.00000 0.00000 0.00015 0.00015 -2.96244 D3 2.96245 0.00000 0.00000 -0.00001 -0.00001 2.96244 D4 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D5 -0.02529 0.00000 0.00000 -0.00006 -0.00006 -0.02534 D6 3.13346 0.00000 0.00000 -0.00006 -0.00006 3.13341 D7 -2.98490 0.00000 0.00000 0.00007 0.00007 -2.98483 D8 0.17385 0.00000 0.00000 0.00007 0.00007 0.17392 D9 -0.79317 0.00000 0.00000 -0.00006 -0.00006 -0.79322 D10 0.64246 0.00000 0.00000 0.00044 0.00044 0.64290 D11 -2.86165 0.00000 0.00000 0.00008 0.00008 -2.86157 D12 2.16316 0.00000 0.00000 -0.00018 -0.00018 2.16298 D13 -2.68440 0.00000 0.00000 0.00032 0.00032 -2.68408 D14 0.09467 0.00000 0.00000 -0.00004 -0.00004 0.09463 D15 0.02545 0.00000 0.00000 -0.00010 -0.00010 0.02534 D16 -3.13327 0.00000 0.00000 -0.00013 -0.00013 -3.13341 D17 2.98496 0.00000 0.00000 -0.00013 -0.00013 2.98483 D18 -0.17376 0.00000 0.00000 -0.00016 -0.00016 -0.17392 D19 0.79348 0.00000 0.00000 -0.00026 -0.00026 0.79322 D20 2.86176 0.00000 0.00000 -0.00019 -0.00019 2.86157 D21 -0.64290 0.00000 0.00000 0.00000 0.00000 -0.64290 D22 -2.16275 0.00000 0.00000 -0.00022 -0.00022 -2.16298 D23 -0.09447 0.00000 0.00000 -0.00016 -0.00016 -0.09463 D24 2.68404 0.00000 0.00000 0.00004 0.00004 2.68408 D25 -0.02603 0.00000 0.00000 0.00003 0.00003 -0.02600 D26 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D27 3.13343 0.00000 0.00000 0.00006 0.00006 3.13348 D28 -0.00305 0.00000 0.00000 0.00003 0.00003 -0.00302 D29 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D30 -3.13672 0.00000 0.00000 0.00003 0.00003 -3.13670 D31 3.13663 0.00000 0.00000 0.00006 0.00006 3.13670 D32 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D33 0.02602 0.00000 0.00000 -0.00002 -0.00002 0.02600 D34 -3.13346 0.00000 0.00000 -0.00002 -0.00002 -3.13348 D35 -3.12067 0.00000 0.00000 -0.00001 -0.00001 -3.12068 D36 0.00303 0.00000 0.00000 -0.00001 -0.00001 0.00302 D37 -2.68156 0.00000 0.00000 0.00005 0.00005 -2.68151 D38 1.41903 0.00000 0.00000 0.00004 0.00004 1.41907 D39 1.02165 0.00000 0.00000 0.00011 0.00011 1.02176 D40 -1.16095 0.00000 0.00000 0.00010 0.00010 -1.16084 D41 -0.87986 0.00000 0.00000 0.00013 0.00013 -0.87973 D42 -3.06245 0.00000 0.00000 0.00012 0.00012 -3.06233 D43 -1.34690 0.00000 0.00000 0.00011 0.00011 -1.34680 D44 2.75369 0.00000 0.00000 0.00010 0.00010 2.75379 D45 2.68154 0.00000 0.00000 -0.00002 -0.00002 2.68151 D46 -1.41902 0.00000 0.00000 -0.00005 -0.00005 -1.41907 D47 -1.02166 0.00000 0.00000 -0.00009 -0.00009 -1.02176 D48 1.16096 0.00000 0.00000 -0.00012 -0.00012 1.16084 D49 0.87984 0.00000 0.00000 -0.00011 -0.00011 0.87973 D50 3.06246 0.00000 0.00000 -0.00013 -0.00013 3.06233 D51 1.34692 0.00000 0.00000 -0.00013 -0.00013 1.34680 D52 -2.75364 0.00000 0.00000 -0.00015 -0.00015 -2.75379 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000831 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-9.032822D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,17) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0899 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4257 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4239 -DE/DX = 0.0 ! ! R15 R(11,14) 2.3677 -DE/DX = 0.0 ! ! R16 R(11,16) 2.4793 -DE/DX = 0.0 ! ! R17 R(11,17) 2.3683 -DE/DX = 0.0 ! ! R18 R(11,18) 2.4793 -DE/DX = 0.0 ! ! R19 R(14,15) 1.084 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0859 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0859 -DE/DX = 0.0 ! ! R22 R(17,19) 1.084 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9766 -DE/DX = 0.0 ! ! A2 A(2,1,17) 119.8156 -DE/DX = 0.0 ! ! A3 A(6,1,17) 121.3822 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9785 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.8117 -DE/DX = 0.0 ! ! A6 A(3,2,14) 121.3834 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4118 -DE/DX = 0.0 ! ! A8 A(2,3,7) 117.1432 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,8) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,8) 117.7818 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5945 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.7815 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.6234 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4121 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.1425 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.4379 -DE/DX = 0.0 ! ! A19 A(12,11,13) 128.5879 -DE/DX = 0.0 ! ! A20 A(12,11,14) 107.1035 -DE/DX = 0.0 ! ! A21 A(12,11,16) 84.4293 -DE/DX = 0.0 ! ! A22 A(12,11,17) 107.1038 -DE/DX = 0.0 ! ! A23 A(12,11,18) 84.4295 -DE/DX = 0.0 ! ! A24 A(13,11,14) 113.5852 -DE/DX = 0.0 ! ! A25 A(13,11,16) 139.3036 -DE/DX = 0.0 ! ! A26 A(13,11,17) 113.5854 -DE/DX = 0.0 ! ! A27 A(13,11,18) 139.3006 -DE/DX = 0.0 ! ! A28 A(14,11,17) 73.2801 -DE/DX = 0.0 ! ! A29 A(14,11,18) 67.9874 -DE/DX = 0.0 ! ! A30 A(16,11,17) 67.9818 -DE/DX = 0.0 ! ! A31 A(16,11,18) 52.2725 -DE/DX = 0.0 ! ! A32 A(2,14,11) 91.3528 -DE/DX = 0.0 ! ! A33 A(2,14,15) 121.1931 -DE/DX = 0.0 ! ! A34 A(2,14,16) 124.1494 -DE/DX = 0.0 ! ! A35 A(11,14,15) 113.321 -DE/DX = 0.0 ! ! A36 A(15,14,16) 111.7799 -DE/DX = 0.0 ! ! A37 A(1,17,11) 91.34 -DE/DX = 0.0 ! ! A38 A(1,17,18) 124.1571 -DE/DX = 0.0 ! ! A39 A(1,17,19) 121.1962 -DE/DX = 0.0 ! ! A40 A(11,17,19) 113.3372 -DE/DX = 0.0 ! ! A41 A(18,17,19) 111.7783 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0067 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -169.7443 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 169.7358 -DE/DX = 0.0 ! ! D4 D(17,1,2,14) -0.0018 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4488 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.5341 -DE/DX = 0.0 ! ! D7 D(17,1,6,5) -171.0222 -DE/DX = 0.0 ! ! D8 D(17,1,6,10) 9.9607 -DE/DX = 0.0 ! ! D9 D(2,1,17,11) -45.4452 -DE/DX = 0.0 ! ! D10 D(2,1,17,18) 36.8102 -DE/DX = 0.0 ! ! D11 D(2,1,17,19) -163.9607 -DE/DX = 0.0 ! ! D12 D(6,1,17,11) 123.9397 -DE/DX = 0.0 ! ! D13 D(6,1,17,18) -153.8049 -DE/DX = 0.0 ! ! D14 D(6,1,17,19) 5.4242 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.458 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -179.5233 -DE/DX = 0.0 ! ! D17 D(14,2,3,4) 171.0259 -DE/DX = 0.0 ! ! D18 D(14,2,3,7) -9.9554 -DE/DX = 0.0 ! ! D19 D(1,2,14,11) 45.4633 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) 163.967 -DE/DX = 0.0 ! ! D21 D(1,2,14,16) -36.8357 -DE/DX = 0.0 ! ! D22 D(3,2,14,11) -123.9166 -DE/DX = 0.0 ! ! D23 D(3,2,14,15) -5.4129 -DE/DX = 0.0 ! ! D24 D(3,2,14,16) 153.7844 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4913 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) 178.8018 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 179.5322 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) -0.1747 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0021 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -179.7209 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.7158 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.003 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4909 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.5342 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -178.8013 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.1735 -DE/DX = 0.0 ! ! D37 D(12,11,14,2) -153.6423 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 81.3043 -DE/DX = 0.0 ! ! D39 D(13,11,14,2) 58.536 -DE/DX = 0.0 ! ! D40 D(13,11,14,15) -66.5174 -DE/DX = 0.0 ! ! D41 D(17,11,14,2) -50.4122 -DE/DX = 0.0 ! ! D42 D(17,11,14,15) -175.4656 -DE/DX = 0.0 ! ! D43 D(18,11,14,2) -77.1719 -DE/DX = 0.0 ! ! D44 D(18,11,14,15) 157.7747 -DE/DX = 0.0 ! ! D45 D(12,11,17,1) 153.6407 -DE/DX = 0.0 ! ! D46 D(12,11,17,19) -81.3041 -DE/DX = 0.0 ! ! D47 D(13,11,17,1) -58.5369 -DE/DX = 0.0 ! ! D48 D(13,11,17,19) 66.5184 -DE/DX = 0.0 ! ! D49 D(14,11,17,1) 50.4109 -DE/DX = 0.0 ! ! D50 D(14,11,17,19) 175.4662 -DE/DX = 0.0 ! ! D51 D(16,11,17,1) 77.173 -DE/DX = 0.0 ! ! D52 D(16,11,17,19) -157.7717 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RPM6|ZDO|C8H8O2S1|VL915|21-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,0.1863702073,0.6204160089,0.0102298587|C,0.20 89585366,-0.8367595782,-0.0751239201|C,-0.9240203414,-1.5713570851,0.4 729884664|C,-1.9841951025,-0.9289917759,1.0199729227|C,-2.0066592159,0 .5163427262,1.1045523028|C,-0.9678689388,1.2506368646,0.6381711864|H,- 0.8893543145,-2.6588265076,0.4091811616|H,-2.8416225533,-1.4741056066, 1.4133577043|H,-2.8798685644,0.9850442913,1.5572211939|H,-0.9670298574 ,2.338677131,0.7016443965|S,2.6672148612,-0.1294621609,0.9760843605|O, 3.9802875576,-0.0767767015,0.4231871719|O,2.2825069906,-0.215742212,2. 3443316946|C,1.3595425994,-1.4807154783,-0.4626883843|H,1.4929533522,- 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66,0.00000002,-0.00000211,0.00000074,0.00000012,0.00000145,0.00000046, 0.00000020,0.00000044,0.00000005,-0.00000017,-0.00000015,0.00000018,-0 .00000029,-0.00000003,-0.00001047,-0.00001044,-0.00000001,-0.00001014, 0.00000065,-0.00000004,0.00000087,0.00000239,-0.00001149,0.00002653,-0 .00000265,0.00000436,-0.00000098,-0.00000066,-0.00000279,-0.00000061,0 .00000309,-0.00000251,-0.00000232,0.00000681,-0.00000098,0.00000251,-0 .00000215,0.00000199,0.00000217,-0.00000308,-0.00000243|||@ When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 11:04:05 2018.