Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13804. 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 16-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\ch eletropic exo TS berny pm6 opt try 1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 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=1,25=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=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.67582 0.81498 0.58952 C -0.6252 -0.64921 0.72207 C -1.74106 -1.42192 0.17877 C -2.80454 -0.81922 -0.39834 C -2.86099 0.6272 -0.52024 C -1.84951 1.39781 -0.06275 H -1.68213 -2.50638 0.27244 H -3.64471 -1.39159 -0.79058 H -3.74185 1.05919 -0.99429 H -1.87534 2.48395 -0.15091 S 1.81382 -0.0299 -0.39644 O 1.40878 -0.23797 -1.74308 O 3.11456 0.04623 0.17728 C 0.51501 -1.25887 1.15779 H 0.65525 -2.33078 1.06841 H 1.21873 -0.8212 1.86088 C 0.41009 1.5748 0.89637 H 0.47352 2.61927 0.61416 H 1.18073 1.30641 1.61012 Add virtual bond connecting atoms C14 and S11 Dist= 4.48D+00. Add virtual bond connecting atoms H16 and S11 Dist= 4.66D+00. Add virtual bond connecting atoms C17 and S11 Dist= 4.71D+00. Add virtual bond connecting atoms H19 and S11 Dist= 4.71D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4711 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4638 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.3604 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.462 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3644 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3518 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0901 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4526 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3514 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) 1.4215 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4237 calculate D2E/DX2 analytically ! ! R15 R(11,14) 2.3692 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.4649 calculate D2E/DX2 analytically ! ! R17 R(11,17) 2.4934 calculate D2E/DX2 analytically ! ! R18 R(11,19) 2.4925 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0847 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.0868 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0838 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.0841 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.6487 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 120.5392 calculate D2E/DX2 analytically ! ! A3 A(6,1,17) 121.2088 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.7956 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.1511 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 121.3552 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.5657 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 116.9115 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 121.5179 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6865 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 121.7411 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 117.572 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.684 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.56 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.7555 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.5975 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 116.8583 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.5398 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 130.534 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 112.9126 calculate D2E/DX2 analytically ! ! A21 A(12,11,16) 138.7418 calculate D2E/DX2 analytically ! ! A22 A(12,11,17) 115.1489 calculate D2E/DX2 analytically ! ! A23 A(12,11,19) 140.238 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 105.322 calculate D2E/DX2 analytically ! ! A25 A(13,11,16) 82.4553 calculate D2E/DX2 analytically ! ! A26 A(13,11,17) 105.7242 calculate D2E/DX2 analytically ! ! A27 A(13,11,19) 83.0491 calculate D2E/DX2 analytically ! ! A28 A(14,11,17) 71.6433 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 67.0921 calculate D2E/DX2 analytically ! ! A30 A(16,11,17) 66.1627 calculate D2E/DX2 analytically ! ! A31 A(16,11,19) 51.2125 calculate D2E/DX2 analytically ! ! A32 A(2,14,11) 90.9649 calculate D2E/DX2 analytically ! ! A33 A(2,14,15) 121.5524 calculate D2E/DX2 analytically ! ! A34 A(2,14,16) 124.5949 calculate D2E/DX2 analytically ! ! A35 A(11,14,15) 112.8099 calculate D2E/DX2 analytically ! ! A36 A(15,14,16) 111.5646 calculate D2E/DX2 analytically ! ! A37 A(1,17,11) 88.4517 calculate D2E/DX2 analytically ! ! A38 A(1,17,18) 121.7522 calculate D2E/DX2 analytically ! ! A39 A(1,17,19) 125.2844 calculate D2E/DX2 analytically ! ! A40 A(11,17,18) 116.8901 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 111.6178 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.763 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 171.3195 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) -170.4396 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,14) 0.1169 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.5407 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.7873 calculate D2E/DX2 analytically ! ! D7 D(17,1,6,5) 171.6811 calculate D2E/DX2 analytically ! ! D8 D(17,1,6,10) -9.0723 calculate D2E/DX2 analytically ! ! D9 D(2,1,17,11) 45.8673 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,18) 166.8884 calculate D2E/DX2 analytically ! ! D11 D(2,1,17,19) -27.4859 calculate D2E/DX2 analytically ! ! D12 D(6,1,17,11) -125.0186 calculate D2E/DX2 analytically ! ! D13 D(6,1,17,18) -3.9975 calculate D2E/DX2 analytically ! ! D14 D(6,1,17,19) 161.6282 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -1.6219 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) 179.1703 calculate D2E/DX2 analytically ! ! D17 D(14,2,3,4) -172.0585 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,7) 8.7337 calculate D2E/DX2 analytically ! ! D19 D(1,2,14,11) -49.192 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,15) -166.9241 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,16) 31.7263 calculate D2E/DX2 analytically ! ! D22 D(3,2,14,11) 121.0222 calculate D2E/DX2 analytically ! ! D23 D(3,2,14,15) 3.2901 calculate D2E/DX2 analytically ! ! D24 D(3,2,14,16) -158.0595 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.1651 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,8) -179.0536 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) -179.6635 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,8) 0.1177 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.2057 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) 179.9796 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) -179.5844 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) 0.1895 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.0598 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.7288 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.1759 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.0355 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,2) -58.458 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) 66.6302 calculate D2E/DX2 analytically ! ! D39 D(13,11,14,2) 153.6145 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,15) -81.2973 calculate D2E/DX2 analytically ! ! D41 D(17,11,14,2) 51.7764 calculate D2E/DX2 analytically ! ! D42 D(17,11,14,15) 176.8645 calculate D2E/DX2 analytically ! ! D43 D(19,11,14,2) 78.2105 calculate D2E/DX2 analytically ! ! D44 D(19,11,14,15) -156.7013 calculate D2E/DX2 analytically ! ! D45 D(12,11,17,1) 55.5879 calculate D2E/DX2 analytically ! ! D46 D(12,11,17,18) -69.6206 calculate D2E/DX2 analytically ! ! D47 D(13,11,17,1) -153.0045 calculate D2E/DX2 analytically ! ! D48 D(13,11,17,18) 81.787 calculate D2E/DX2 analytically ! ! D49 D(14,11,17,1) -51.7122 calculate D2E/DX2 analytically ! ! D50 D(14,11,17,18) -176.9207 calculate D2E/DX2 analytically ! ! D51 D(16,11,17,1) -78.8783 calculate D2E/DX2 analytically ! ! D52 D(16,11,17,18) 155.9132 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 -0.675819 0.814980 0.589518 2 6 0 -0.625196 -0.649212 0.722070 3 6 0 -1.741057 -1.421920 0.178770 4 6 0 -2.804543 -0.819219 -0.398338 5 6 0 -2.860985 0.627204 -0.520235 6 6 0 -1.849510 1.397805 -0.062747 7 1 0 -1.682134 -2.506379 0.272440 8 1 0 -3.644708 -1.391588 -0.790575 9 1 0 -3.741850 1.059191 -0.994291 10 1 0 -1.875341 2.483950 -0.150907 11 16 0 1.813818 -0.029896 -0.396440 12 8 0 1.408779 -0.237974 -1.743077 13 8 0 3.114563 0.046234 0.177281 14 6 0 0.515013 -1.258874 1.157792 15 1 0 0.655254 -2.330778 1.068413 16 1 0 1.218727 -0.821204 1.860876 17 6 0 0.410094 1.574799 0.896367 18 1 0 0.473519 2.619266 0.614157 19 1 0 1.180728 1.306412 1.610118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471051 0.000000 3 C 2.511407 1.461984 0.000000 4 C 2.859708 2.456373 1.351778 0.000000 5 C 2.458000 2.858551 2.437572 1.452647 0.000000 6 C 1.463791 2.511008 2.832127 2.437192 1.351371 7 H 3.484915 2.183656 1.090091 2.134538 3.440547 8 H 3.948152 3.457842 2.136454 1.089648 2.182390 9 H 3.459572 3.946906 3.396345 2.182230 1.089617 10 H 2.184615 3.484488 3.922058 3.440285 2.134339 11 S 2.807886 2.753799 3.860794 4.685327 4.722382 12 O 3.300797 3.222285 3.875138 4.460746 4.524904 13 O 3.889461 3.842686 5.072724 6.009672 6.044107 14 C 2.458025 1.364411 2.464735 3.692464 4.215498 15 H 3.449187 2.141768 2.712894 4.050477 4.861831 16 H 2.807624 2.174054 3.456973 4.614190 4.940812 17 C 1.360400 2.459356 3.758021 4.212063 3.688449 18 H 2.139400 3.449894 4.628725 4.857367 4.046489 19 H 2.174833 2.806146 4.246102 4.943135 4.619001 6 7 8 9 10 6 C 0.000000 7 H 3.922119 0.000000 8 H 3.396054 2.494886 0.000000 9 H 2.136208 4.308170 2.461149 0.000000 10 H 1.090023 5.011979 4.308089 2.495013 0.000000 11 S 3.945840 4.336133 5.639597 5.692889 4.470973 12 O 4.014440 4.331479 5.270277 5.363981 4.552946 13 O 5.150377 5.434445 6.977953 7.029158 5.563210 14 C 3.760137 2.677232 4.595327 5.303373 4.629818 15 H 4.632029 2.475438 4.777822 5.922935 5.574250 16 H 4.247164 3.711865 5.568530 6.024549 4.954248 17 C 2.461105 4.628468 5.299683 4.591196 2.673303 18 H 2.710467 5.570983 5.917771 4.773916 2.474020 19 H 3.462538 4.952044 6.027219 5.574571 3.718516 11 12 13 14 15 11 S 0.000000 12 O 1.421543 0.000000 13 O 1.423689 2.584231 0.000000 14 C 2.369160 3.202514 3.069588 0.000000 15 H 2.963465 3.584983 3.534474 1.084728 0.000000 16 H 2.464909 3.655784 2.679764 1.086782 1.795637 17 C 2.493359 3.354129 3.188691 2.847640 3.917044 18 H 3.136203 3.820351 3.713013 3.916278 4.974164 19 H 2.492548 3.698791 2.716761 2.688581 3.714663 16 17 18 19 16 H 0.000000 17 C 2.706473 0.000000 18 H 3.734498 1.083779 0.000000 19 H 2.142679 1.084135 1.793229 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 0.675819 0.814980 -0.589518 2 6 0 0.625196 -0.649212 -0.722070 3 6 0 1.741057 -1.421920 -0.178770 4 6 0 2.804543 -0.819219 0.398338 5 6 0 2.860985 0.627204 0.520235 6 6 0 1.849510 1.397805 0.062747 7 1 0 1.682134 -2.506379 -0.272440 8 1 0 3.644708 -1.391588 0.790575 9 1 0 3.741850 1.059191 0.994291 10 1 0 1.875341 2.483950 0.150907 11 16 0 -1.813818 -0.029896 0.396440 12 8 0 -1.408779 -0.237974 1.743077 13 8 0 -3.114563 0.046234 -0.177281 14 6 0 -0.515013 -1.258874 -1.157792 15 1 0 -0.655254 -2.330778 -1.068413 16 1 0 -1.218727 -0.821204 -1.860876 17 6 0 -0.410094 1.574799 -0.896367 18 1 0 -0.473519 2.619266 -0.614157 19 1 0 -1.180728 1.306412 -1.610118 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9545011 0.7021584 0.6575372 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 337.2785925921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.312739928586E-02 A.U. after 21 cycles NFock= 20 Conv=0.36D-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=1.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=7.19D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.55D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.58D-04 Max=3.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.04D-06 Max=4.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.29D-07 Max=9.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.16D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.38D-09 Max=6.01D-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 -- -1.17736 -1.10833 -1.09399 -1.03204 -0.99963 Alpha occ. eigenvalues -- -0.91258 -0.85670 -0.78151 -0.73637 -0.73000 Alpha occ. eigenvalues -- -0.64143 -0.62090 -0.60321 -0.55346 -0.55030 Alpha occ. eigenvalues -- -0.54192 -0.53794 -0.53206 -0.51990 -0.50946 Alpha occ. eigenvalues -- -0.48308 -0.46601 -0.44207 -0.43280 -0.42988 Alpha occ. eigenvalues -- -0.41458 -0.40314 -0.33466 -0.32627 Alpha virt. eigenvalues -- -0.05166 -0.01416 0.01861 0.02724 0.04114 Alpha virt. eigenvalues -- 0.08154 0.10490 0.12835 0.13268 0.14506 Alpha virt. eigenvalues -- 0.15789 0.17163 0.17822 0.18428 0.19743 Alpha virt. eigenvalues -- 0.19785 0.20313 0.20426 0.20864 0.21367 Alpha virt. eigenvalues -- 0.21473 0.21491 0.22132 0.29527 0.30058 Alpha virt. eigenvalues -- 0.30641 0.31115 0.34400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.945578 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.935432 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.176427 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.121001 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.126483 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172163 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843568 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849685 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849394 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844413 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.739832 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.623653 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 6.652517 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.410837 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.833379 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.821546 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.393603 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835344 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 0.825145 Mulliken charges: 1 1 C 0.054422 2 C 0.064568 3 C -0.176427 4 C -0.121001 5 C -0.126483 6 C -0.172163 7 H 0.156432 8 H 0.150315 9 H 0.150606 10 H 0.155587 11 S 1.260168 12 O -0.623653 13 O -0.652517 14 C -0.410837 15 H 0.166621 16 H 0.178454 17 C -0.393603 18 H 0.164656 19 H 0.174855 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054422 2 C 0.064568 3 C -0.019995 4 C 0.029313 5 C 0.024123 6 C -0.016577 11 S 1.260168 12 O -0.623653 13 O -0.652517 14 C -0.065762 17 C -0.054092 APT charges: 1 1 C 0.054422 2 C 0.064568 3 C -0.176427 4 C -0.121001 5 C -0.126483 6 C -0.172163 7 H 0.156432 8 H 0.150315 9 H 0.150606 10 H 0.155587 11 S 1.260168 12 O -0.623653 13 O -0.652517 14 C -0.410837 15 H 0.166621 16 H 0.178454 17 C -0.393603 18 H 0.164656 19 H 0.174855 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.054422 2 C 0.064568 3 C -0.019995 4 C 0.029313 5 C 0.024123 6 C -0.016577 11 S 1.260168 12 O -0.623653 13 O -0.652517 14 C -0.065762 17 C -0.054092 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2895 Y= 0.3276 Z= -1.8550 Tot= 3.7907 N-N= 3.372785925921D+02 E-N=-6.026760370694D+02 KE=-3.433178574089D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 121.895 -4.442 78.872 33.325 -0.970 56.209 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 -0.000001741 -0.000012881 -0.000002635 2 6 -0.000046988 0.000018594 -0.000006673 3 6 0.000018887 0.000004878 0.000009991 4 6 -0.000011554 -0.000009010 -0.000012418 5 6 -0.000007127 0.000006287 0.000004855 6 6 0.000000787 0.000006626 0.000002206 7 1 -0.000001423 -0.000005570 -0.000001118 8 1 0.000002975 0.000003613 0.000004149 9 1 0.000004189 -0.000002097 -0.000002459 10 1 0.000000355 0.000000689 -0.000001707 11 16 0.008325762 0.000862837 -0.009034924 12 8 0.000012290 0.000002543 -0.000006454 13 8 -0.000006203 0.000002261 -0.000014237 14 6 -0.004933289 -0.004768552 0.005973586 15 1 -0.000001901 0.000013020 -0.000006923 16 1 -0.000012426 0.000020275 -0.000007110 17 6 -0.003330579 0.003836484 0.003098909 18 1 0.000004656 0.000006980 0.000001110 19 1 -0.000016670 0.000013024 0.000001853 ------------------------------------------------------------------- Cartesian Forces: Max 0.009034924 RMS 0.002175917 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006625381 RMS 0.000867029 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 --- -0.01378 0.00424 0.00534 0.00678 0.00802 Eigenvalues --- 0.00841 0.01038 0.01213 0.01448 0.01559 Eigenvalues --- 0.01716 0.01934 0.02004 0.02221 0.02292 Eigenvalues --- 0.02541 0.02863 0.03007 0.03145 0.03414 Eigenvalues --- 0.03517 0.04112 0.06439 0.07904 0.10005 Eigenvalues --- 0.10370 0.10910 0.11040 0.11059 0.11356 Eigenvalues --- 0.14725 0.14816 0.16012 0.22865 0.23560 Eigenvalues --- 0.25873 0.26179 0.27017 0.27127 0.27491 Eigenvalues --- 0.27967 0.30103 0.37245 0.38471 0.42077 Eigenvalues --- 0.50046 0.52701 0.58241 0.62677 0.64785 Eigenvalues --- 0.71016 Eigenvectors required to have negative eigenvalues: R17 R15 D21 D11 D24 1 0.51272 0.48901 -0.31768 0.30226 -0.24366 D14 R18 R16 A28 D10 1 0.23625 0.14721 0.13419 -0.10195 0.09879 RFO step: Lambda0=3.285200258D-03 Lambda=-1.07475464D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.867 Iteration 1 RMS(Cart)= 0.04849889 RMS(Int)= 0.00418468 Iteration 2 RMS(Cart)= 0.00558287 RMS(Int)= 0.00073040 Iteration 3 RMS(Cart)= 0.00001690 RMS(Int)= 0.00073020 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00073020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77988 0.00095 0.00000 -0.01940 -0.01995 2.75994 R2 2.76616 -0.00003 0.00000 -0.01015 -0.01020 2.75597 R3 2.57078 0.00059 0.00000 0.02173 0.02216 2.59295 R4 2.76275 -0.00005 0.00000 -0.00865 -0.00878 2.75397 R5 2.57836 0.00049 0.00000 0.01832 0.01754 2.59591 R6 2.55449 0.00004 0.00000 0.00525 0.00531 2.55980 R7 2.05997 0.00001 0.00000 -0.00035 -0.00035 2.05962 R8 2.74511 0.00008 0.00000 -0.00760 -0.00741 2.73770 R9 2.05914 -0.00001 0.00000 -0.00024 -0.00024 2.05890 R10 2.55372 0.00004 0.00000 0.00560 0.00574 2.55946 R11 2.05908 0.00000 0.00000 -0.00004 -0.00004 2.05904 R12 2.05985 0.00000 0.00000 -0.00024 -0.00024 2.05960 R13 2.68633 0.00000 0.00000 0.00601 0.00601 2.69234 R14 2.69038 -0.00001 0.00000 0.00497 0.00497 2.69535 R15 4.47706 0.00663 0.00000 -0.05162 -0.05166 4.42540 R16 4.65800 0.00171 0.00000 -0.00287 -0.00247 4.65553 R17 4.71176 0.00441 0.00000 -0.24358 -0.24469 4.46707 R18 4.71023 0.00110 0.00000 -0.04151 -0.04080 4.66944 R19 2.04984 -0.00001 0.00000 -0.00010 -0.00010 2.04974 R20 2.05372 -0.00017 0.00000 -0.00074 -0.00092 2.05280 R21 2.04805 0.00001 0.00000 0.00040 0.00040 2.04845 R22 2.04872 0.00001 0.00000 0.00184 0.00292 2.05164 A1 2.05336 -0.00010 0.00000 0.00455 0.00442 2.05778 A2 2.10381 0.00016 0.00000 -0.01202 -0.01293 2.09087 A3 2.11549 -0.00002 0.00000 0.00279 0.00333 2.11882 A4 2.05592 -0.00005 0.00000 0.00373 0.00421 2.06013 A5 2.09703 0.00004 0.00000 -0.00917 -0.01128 2.08575 A6 2.11805 0.00005 0.00000 0.00131 0.00264 2.12069 A7 2.12172 -0.00002 0.00000 -0.00259 -0.00295 2.11877 A8 2.04049 0.00001 0.00000 0.00380 0.00398 2.04447 A9 2.12089 0.00001 0.00000 -0.00126 -0.00108 2.11980 A10 2.10638 0.00009 0.00000 -0.00159 -0.00163 2.10475 A11 2.12478 -0.00004 0.00000 -0.00172 -0.00170 2.12308 A12 2.05202 -0.00004 0.00000 0.00331 0.00333 2.05535 A13 2.10633 0.00010 0.00000 -0.00118 -0.00112 2.10521 A14 2.05181 -0.00005 0.00000 0.00332 0.00329 2.05510 A15 2.12503 -0.00005 0.00000 -0.00214 -0.00217 2.12287 A16 2.12228 -0.00001 0.00000 -0.00294 -0.00312 2.11915 A17 2.03956 0.00000 0.00000 0.00424 0.00433 2.04389 A18 2.12127 0.00000 0.00000 -0.00137 -0.00128 2.11999 A19 2.27825 -0.00006 0.00000 -0.04026 -0.04163 2.23662 A20 1.97070 0.00009 0.00000 0.01255 0.01339 1.98409 A21 2.42150 -0.00029 0.00000 0.01492 0.01544 2.43694 A22 2.00973 0.00007 0.00000 -0.04285 -0.04310 1.96663 A23 2.44761 -0.00020 0.00000 -0.02940 -0.03144 2.41617 A24 1.83822 0.00031 0.00000 0.04501 0.04419 1.88240 A25 1.43912 0.00042 0.00000 0.04567 0.04510 1.48421 A26 1.84524 0.00026 0.00000 0.03517 0.03407 1.87931 A27 1.44948 0.00035 0.00000 0.03366 0.03341 1.48289 A28 1.25041 -0.00119 0.00000 0.03546 0.03419 1.28460 A29 1.17098 -0.00072 0.00000 0.02287 0.02472 1.19570 A30 1.15476 -0.00063 0.00000 0.03879 0.03795 1.19271 A31 0.89383 -0.00013 0.00000 0.02365 0.02601 0.91984 A32 1.58764 0.00089 0.00000 0.02059 0.02095 1.60859 A33 2.12149 0.00014 0.00000 -0.00842 -0.00809 2.11340 A34 2.17459 0.00018 0.00000 -0.00743 -0.00861 2.16598 A35 1.96890 -0.00008 0.00000 0.00263 0.00211 1.97101 A36 1.94717 0.00004 0.00000 0.00140 0.00086 1.94803 A37 1.54377 0.00118 0.00000 0.05103 0.05221 1.59598 A38 2.12498 0.00013 0.00000 -0.00863 -0.00864 2.11634 A39 2.18663 0.00001 0.00000 -0.01195 -0.01477 2.17185 A40 2.04012 -0.00054 0.00000 -0.06974 -0.07006 1.97006 A41 1.94810 0.00000 0.00000 0.00150 0.00043 1.94852 D1 0.01332 0.00003 0.00000 -0.01887 -0.01892 -0.00560 D2 2.99009 0.00028 0.00000 -0.04643 -0.04590 2.94419 D3 -2.97473 -0.00029 0.00000 0.01471 0.01435 -2.96038 D4 0.00204 -0.00004 0.00000 -0.01285 -0.01263 -0.01059 D5 0.00944 -0.00011 0.00000 0.01987 0.01989 0.02933 D6 3.13788 -0.00011 0.00000 0.01456 0.01461 -3.13070 D7 2.99640 0.00023 0.00000 -0.01532 -0.01544 2.98096 D8 -0.15834 0.00023 0.00000 -0.02063 -0.02073 -0.17907 D9 0.80054 0.00019 0.00000 -0.01394 -0.01406 0.78648 D10 2.91275 0.00042 0.00000 -0.06624 -0.06598 2.84677 D11 -0.47972 0.00112 0.00000 -0.16640 -0.16524 -0.64496 D12 -2.18199 -0.00013 0.00000 0.02076 0.02038 -2.16161 D13 -0.06977 0.00009 0.00000 -0.03155 -0.03154 -0.10131 D14 2.82094 0.00079 0.00000 -0.13171 -0.13080 2.69014 D15 -0.02831 0.00007 0.00000 0.00672 0.00669 -0.02161 D16 3.12711 0.00007 0.00000 0.01053 0.01053 3.13764 D17 -3.00299 -0.00018 0.00000 0.03567 0.03562 -2.96736 D18 0.15243 -0.00018 0.00000 0.03948 0.03946 0.19190 D19 -0.85856 0.00041 0.00000 0.07644 0.07557 -0.78299 D20 -2.91338 -0.00017 0.00000 0.06164 0.06111 -2.85226 D21 0.55373 -0.00161 0.00000 0.11876 0.11812 0.67185 D22 2.11224 0.00066 0.00000 0.04807 0.04771 2.15994 D23 0.05742 0.00008 0.00000 0.03327 0.03325 0.09067 D24 -2.75866 -0.00136 0.00000 0.09038 0.09026 -2.66840 D25 0.02034 -0.00009 0.00000 0.00571 0.00572 0.02605 D26 -3.12508 -0.00002 0.00000 0.00473 0.00476 -3.12032 D27 -3.13572 -0.00009 0.00000 0.00176 0.00175 -3.13397 D28 0.00205 -0.00002 0.00000 0.00079 0.00079 0.00284 D29 0.00359 0.00001 0.00000 -0.00553 -0.00549 -0.00190 D30 3.14124 0.00006 0.00000 -0.00596 -0.00594 3.13529 D31 -3.13434 -0.00005 0.00000 -0.00458 -0.00456 -3.13890 D32 0.00331 0.00000 0.00000 -0.00501 -0.00501 -0.00170 D33 -0.01850 0.00009 0.00000 -0.00774 -0.00773 -0.02623 D34 3.13686 0.00009 0.00000 -0.00222 -0.00226 3.13460 D35 3.12721 0.00004 0.00000 -0.00730 -0.00728 3.11993 D36 -0.00062 0.00003 0.00000 -0.00179 -0.00180 -0.00242 D37 -1.02028 -0.00036 0.00000 0.00839 0.00760 -1.01269 D38 1.16292 0.00024 0.00000 0.01053 0.01033 1.17325 D39 2.68108 -0.00075 0.00000 0.00282 0.00287 2.68395 D40 -1.41891 -0.00015 0.00000 0.00496 0.00560 -1.41330 D41 0.90367 -0.00069 0.00000 -0.02975 -0.03056 0.87311 D42 3.08687 -0.00009 0.00000 -0.02761 -0.02782 3.05905 D43 1.36503 -0.00071 0.00000 -0.02217 -0.02395 1.34108 D44 -2.73495 -0.00011 0.00000 -0.02003 -0.02122 -2.75618 D45 0.97019 0.00044 0.00000 0.06429 0.06273 1.03292 D46 -1.21511 -0.00025 0.00000 0.06632 0.06586 -1.14925 D47 -2.67043 0.00082 0.00000 -0.01855 -0.01942 -2.68985 D48 1.42745 0.00014 0.00000 -0.01653 -0.01628 1.41117 D49 -0.90255 0.00081 0.00000 0.02781 0.02756 -0.87499 D50 -3.08785 0.00013 0.00000 0.02983 0.03069 -3.05716 D51 -1.37669 0.00091 0.00000 0.03216 0.03147 -1.34521 D52 2.72120 0.00023 0.00000 0.03419 0.03461 2.75581 Item Value Threshold Converged? Maximum Force 0.006625 0.000450 NO RMS Force 0.000867 0.000300 NO Maximum Displacement 0.251598 0.001800 NO RMS Displacement 0.050621 0.001200 NO Predicted change in Energy= 1.294197D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.677332 0.792074 0.580400 2 6 0 -0.641464 -0.660837 0.724653 3 6 0 -1.765715 -1.428778 0.204883 4 6 0 -2.828688 -0.820237 -0.373624 5 6 0 -2.862990 0.620518 -0.521485 6 6 0 -1.834076 1.383788 -0.081972 7 1 0 -1.722054 -2.512027 0.316924 8 1 0 -3.680107 -1.389036 -0.745933 9 1 0 -3.737877 1.060807 -0.998916 10 1 0 -1.842552 2.468086 -0.191949 11 16 0 1.811717 0.021408 -0.338686 12 8 0 1.426486 -0.104834 -1.704520 13 8 0 3.129212 0.109393 0.200615 14 6 0 0.521309 -1.272363 1.125941 15 1 0 0.669189 -2.338321 0.990338 16 1 0 1.195528 -0.866954 1.875012 17 6 0 0.443804 1.532768 0.858186 18 1 0 0.542440 2.555255 0.512023 19 1 0 1.142524 1.312088 1.659304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460496 0.000000 3 C 2.501554 1.457338 0.000000 4 C 2.852726 2.452666 1.354586 0.000000 5 C 2.453708 2.851299 2.435412 1.448729 0.000000 6 C 1.458395 2.500692 2.827982 2.435578 1.354406 7 H 3.475335 2.181931 1.089904 2.136270 3.437660 8 H 3.941201 3.453441 2.137879 1.089523 2.180909 9 H 3.454474 3.939864 3.396555 2.180812 1.089598 10 H 2.182492 3.474612 3.917770 3.437810 2.136210 11 S 2.762972 2.759393 3.898272 4.716243 4.716485 12 O 3.232856 3.238278 3.948265 4.515484 4.508360 13 O 3.885880 3.884053 5.130916 6.057272 6.057157 14 C 2.448726 1.373694 2.470484 3.698052 4.213133 15 H 3.432279 2.145309 2.715321 4.049706 4.849394 16 H 2.817091 2.177234 3.445859 4.610083 4.942402 17 C 1.372129 2.451029 3.752270 4.214640 3.697374 18 H 2.145070 3.433670 4.614589 4.852095 4.050716 19 H 2.178606 2.819329 4.252710 4.944707 4.612835 6 7 8 9 10 6 C 0.000000 7 H 3.917786 0.000000 8 H 3.396650 2.494945 0.000000 9 H 2.137654 4.308146 2.463548 0.000000 10 H 1.089894 5.007494 4.308236 2.494772 0.000000 11 S 3.900485 4.397232 5.684658 5.684563 4.400164 12 O 3.934453 4.449058 5.352136 5.341090 4.426556 13 O 5.132072 5.515446 7.036197 7.035693 5.516880 14 C 3.749937 2.687740 4.601024 5.300883 4.616885 15 H 4.611971 2.490322 4.778301 5.910451 5.550512 16 H 4.251368 3.694075 5.560013 6.026128 4.962333 17 C 2.468770 4.619986 5.302526 4.599786 2.684217 18 H 2.715325 5.553678 5.913526 4.778852 2.488244 19 H 3.449250 4.963028 6.028184 5.563056 3.697856 11 12 13 14 15 11 S 0.000000 12 O 1.424725 0.000000 13 O 1.426317 2.564120 0.000000 14 C 2.341822 3.192801 3.092998 0.000000 15 H 2.939386 3.581092 3.559027 1.084676 0.000000 16 H 2.463602 3.667045 2.737881 1.086295 1.795717 17 C 2.363874 3.196071 3.109632 2.818947 3.879896 18 H 2.958910 3.573608 3.573598 3.876597 4.918529 19 H 2.470959 3.661095 2.742476 2.711047 3.741262 16 17 18 19 16 H 0.000000 17 C 2.712507 0.000000 18 H 3.741093 1.083991 0.000000 19 H 2.190335 1.085680 1.794942 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 0.655720 0.728916 -0.649754 2 6 0 0.655175 -0.731574 -0.645665 3 6 0 1.801446 -1.415370 -0.060583 4 6 0 2.852518 -0.725722 0.443933 5 6 0 2.851822 0.723006 0.444679 6 6 0 1.801475 1.412612 -0.060922 7 1 0 1.784098 -2.505135 -0.061853 8 1 0 3.720161 -1.233033 0.864519 9 1 0 3.718432 1.230513 0.867346 10 1 0 1.783610 2.502359 -0.061504 11 16 0 -1.807552 -0.004343 0.364462 12 8 0 -1.410761 0.018118 1.732635 13 8 0 -3.130176 -0.003439 -0.169432 14 6 0 -0.494480 -1.408605 -0.972706 15 1 0 -0.614895 -2.458541 -0.728458 16 1 0 -1.183265 -1.097772 -1.753087 17 6 0 -0.485244 1.410265 -0.991372 18 1 0 -0.607168 2.459936 -0.749792 19 1 0 -1.183242 1.092552 -1.759849 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0161475 0.7025978 0.6551832 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 337.9297821862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS berny pm6 opt try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998396 0.056058 -0.000905 -0.007938 Ang= 6.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.402384934227E-02 A.U. after 18 cycles NFock= 17 Conv=0.36D-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 -0.003934234 -0.002992099 -0.001193404 2 6 -0.003005475 0.002718033 -0.001852026 3 6 0.001059272 0.000164452 0.000787489 4 6 -0.000614780 0.001243003 -0.000350104 5 6 -0.000590155 -0.001338748 -0.000130326 6 6 0.001193479 0.000027294 0.001106565 7 1 0.000027821 0.000023468 -0.000023057 8 1 0.000025913 0.000020576 -0.000018714 9 1 0.000038973 -0.000023499 -0.000027545 10 1 0.000018747 -0.000019597 -0.000024850 11 16 -0.001262098 0.000832363 0.000074087 12 8 0.000170880 -0.000311730 0.000134215 13 8 -0.000221209 -0.000181660 0.000145485 14 6 0.003471096 -0.001515280 0.000489406 15 1 -0.000043918 0.000001379 0.000019676 16 1 -0.000225756 -0.000084898 0.000616148 17 6 0.004781461 0.000894441 -0.000823016 18 1 -0.000326903 0.000321857 0.000271692 19 1 -0.000563112 0.000220643 0.000798280 ------------------------------------------------------------------- Cartesian Forces: Max 0.004781461 RMS 0.001308039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003565530 RMS 0.000545915 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 --- -0.02532 0.00455 0.00550 0.00695 0.00805 Eigenvalues --- 0.00888 0.01038 0.01202 0.01465 0.01631 Eigenvalues --- 0.01722 0.01933 0.02049 0.02221 0.02292 Eigenvalues --- 0.02539 0.02863 0.03009 0.03135 0.03426 Eigenvalues --- 0.03518 0.04176 0.06408 0.07867 0.09980 Eigenvalues --- 0.10369 0.10909 0.11039 0.11058 0.11341 Eigenvalues --- 0.14725 0.14813 0.15993 0.22848 0.23532 Eigenvalues --- 0.25869 0.26178 0.27010 0.27119 0.27489 Eigenvalues --- 0.27967 0.30079 0.37130 0.38467 0.42072 Eigenvalues --- 0.50046 0.52700 0.58227 0.62513 0.64782 Eigenvalues --- 0.71010 Eigenvectors required to have negative eigenvalues: R17 R15 D11 D21 D14 1 0.53864 0.48425 0.30980 -0.30453 0.25126 D24 R18 R16 A28 A19 1 -0.24475 0.12584 0.11148 -0.10476 0.08355 RFO step: Lambda0=1.503317458D-04 Lambda=-1.83007647D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01036924 RMS(Int)= 0.00011735 Iteration 2 RMS(Cart)= 0.00011125 RMS(Int)= 0.00004849 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75994 -0.00160 0.00000 -0.00044 -0.00046 2.75948 R2 2.75597 -0.00098 0.00000 -0.00145 -0.00146 2.75451 R3 2.59295 0.00357 0.00000 0.00263 0.00263 2.59557 R4 2.75397 -0.00075 0.00000 0.00014 0.00014 2.75411 R5 2.59591 0.00322 0.00000 0.00100 0.00098 2.59689 R6 2.55980 0.00063 0.00000 0.00043 0.00043 2.56023 R7 2.05962 -0.00002 0.00000 0.00003 0.00003 2.05965 R8 2.73770 -0.00112 0.00000 -0.00120 -0.00120 2.73650 R9 2.05890 -0.00002 0.00000 0.00002 0.00002 2.05892 R10 2.55946 0.00065 0.00000 0.00066 0.00066 2.56012 R11 2.05904 -0.00003 0.00000 -0.00011 -0.00011 2.05893 R12 2.05960 -0.00002 0.00000 0.00002 0.00002 2.05962 R13 2.69234 -0.00015 0.00000 -0.00186 -0.00186 2.69049 R14 2.69535 -0.00016 0.00000 -0.00131 -0.00131 2.69404 R15 4.42540 -0.00050 0.00000 0.04752 0.04752 4.47292 R16 4.65553 0.00028 0.00000 0.03258 0.03258 4.68811 R17 4.46707 -0.00087 0.00000 0.02451 0.02451 4.49158 R18 4.66944 0.00026 0.00000 0.02218 0.02219 4.69163 R19 2.04974 -0.00001 0.00000 -0.00121 -0.00121 2.04853 R20 2.05280 0.00008 0.00000 -0.00052 -0.00052 2.05228 R21 2.04845 0.00019 0.00000 -0.00011 -0.00011 2.04834 R22 2.05164 0.00000 0.00000 -0.00001 0.00001 2.05165 A1 2.05778 0.00029 0.00000 0.00090 0.00091 2.05868 A2 2.09087 -0.00027 0.00000 0.00169 0.00163 2.09251 A3 2.11882 -0.00001 0.00000 -0.00098 -0.00097 2.11785 A4 2.06013 0.00010 0.00000 -0.00111 -0.00112 2.05901 A5 2.08575 0.00001 0.00000 0.00618 0.00610 2.09186 A6 2.12069 -0.00009 0.00000 -0.00257 -0.00257 2.11812 A7 2.11877 0.00005 0.00000 0.00050 0.00050 2.11927 A8 2.04447 -0.00004 0.00000 -0.00013 -0.00013 2.04434 A9 2.11980 -0.00001 0.00000 -0.00036 -0.00036 2.11944 A10 2.10475 -0.00022 0.00000 -0.00001 -0.00001 2.10474 A11 2.12308 0.00012 0.00000 -0.00027 -0.00027 2.12281 A12 2.05535 0.00010 0.00000 0.00028 0.00028 2.05563 A13 2.10521 -0.00024 0.00000 -0.00043 -0.00044 2.10477 A14 2.05510 0.00011 0.00000 0.00048 0.00048 2.05558 A15 2.12287 0.00013 0.00000 -0.00005 -0.00005 2.12282 A16 2.11915 0.00002 0.00000 0.00018 0.00018 2.11933 A17 2.04389 -0.00002 0.00000 0.00036 0.00036 2.04425 A18 2.11999 -0.00001 0.00000 -0.00052 -0.00052 2.11947 A19 2.23662 0.00007 0.00000 0.01028 0.00997 2.24658 A20 1.98409 -0.00004 0.00000 -0.00413 -0.00411 1.97998 A21 2.43694 -0.00003 0.00000 -0.00845 -0.00854 2.42841 A22 1.96663 0.00020 0.00000 0.02618 0.02612 1.99275 A23 2.41617 0.00024 0.00000 0.02467 0.02451 2.44069 A24 1.88240 -0.00037 0.00000 -0.01941 -0.01952 1.86289 A25 1.48421 -0.00026 0.00000 -0.01714 -0.01726 1.46695 A26 1.87931 -0.00022 0.00000 -0.01458 -0.01473 1.86458 A27 1.48289 -0.00010 0.00000 -0.01430 -0.01444 1.46845 A28 1.28460 0.00056 0.00000 -0.00675 -0.00678 1.27782 A29 1.19570 0.00017 0.00000 -0.00969 -0.00969 1.18600 A30 1.19271 0.00026 0.00000 -0.00795 -0.00791 1.18479 A31 0.91984 -0.00001 0.00000 -0.00832 -0.00829 0.91154 A32 1.60859 -0.00033 0.00000 -0.01472 -0.01468 1.59390 A33 2.11340 0.00002 0.00000 0.00208 0.00207 2.11547 A34 2.16598 -0.00030 0.00000 0.00040 0.00031 2.16629 A35 1.97101 0.00022 0.00000 0.00563 0.00561 1.97663 A36 1.94803 0.00019 0.00000 0.00306 0.00301 1.95105 A37 1.59598 -0.00020 0.00000 -0.00551 -0.00552 1.59047 A38 2.11634 -0.00012 0.00000 -0.00077 -0.00076 2.11558 A39 2.17185 -0.00049 0.00000 -0.00397 -0.00401 2.16784 A40 1.97006 0.00043 0.00000 0.01157 0.01156 1.98162 A41 1.94852 0.00034 0.00000 0.00280 0.00280 1.95133 D1 -0.00560 0.00005 0.00000 0.00614 0.00614 0.00054 D2 2.94419 0.00012 0.00000 0.02013 0.02018 2.96437 D3 -2.96038 0.00002 0.00000 -0.00323 -0.00324 -2.96362 D4 -0.01059 0.00009 0.00000 0.01076 0.01080 0.00021 D5 0.02933 -0.00005 0.00000 -0.00445 -0.00445 0.02487 D6 -3.13070 0.00001 0.00000 -0.00321 -0.00321 -3.13391 D7 2.98096 -0.00005 0.00000 0.00537 0.00537 2.98632 D8 -0.17907 0.00001 0.00000 0.00662 0.00661 -0.17246 D9 0.78648 -0.00007 0.00000 0.00640 0.00643 0.79291 D10 2.84677 0.00028 0.00000 0.01640 0.01641 2.86319 D11 -0.64496 -0.00062 0.00000 0.00984 0.00985 -0.63511 D12 -2.16161 -0.00013 0.00000 -0.00352 -0.00349 -2.16510 D13 -0.10131 0.00022 0.00000 0.00648 0.00649 -0.09482 D14 2.69014 -0.00068 0.00000 -0.00008 -0.00007 2.69007 D15 -0.02161 -0.00002 0.00000 -0.00406 -0.00407 -0.02568 D16 3.13764 -0.00001 0.00000 -0.00453 -0.00454 3.13310 D17 -2.96736 -0.00011 0.00000 -0.01936 -0.01933 -2.98669 D18 0.19190 -0.00010 0.00000 -0.01983 -0.01980 0.17209 D19 -0.78299 0.00005 0.00000 -0.01449 -0.01450 -0.79749 D20 -2.85226 0.00001 0.00000 -0.01176 -0.01178 -2.86404 D21 0.67185 0.00028 0.00000 -0.03069 -0.03072 0.64114 D22 2.15994 0.00015 0.00000 0.00021 0.00023 2.16018 D23 0.09067 0.00010 0.00000 0.00294 0.00295 0.09362 D24 -2.66840 0.00038 0.00000 -0.01599 -0.01599 -2.68438 D25 0.02605 -0.00001 0.00000 -0.00003 -0.00002 0.02604 D26 -3.12032 -0.00002 0.00000 -0.00026 -0.00026 -3.12058 D27 -3.13397 -0.00002 0.00000 0.00047 0.00048 -3.13349 D28 0.00284 -0.00003 0.00000 0.00023 0.00024 0.00308 D29 -0.00190 0.00001 0.00000 0.00196 0.00196 0.00006 D30 3.13529 -0.00002 0.00000 0.00148 0.00148 3.13677 D31 -3.13890 0.00002 0.00000 0.00219 0.00220 -3.13670 D32 -0.00170 -0.00001 0.00000 0.00171 0.00171 0.00001 D33 -0.02623 0.00002 0.00000 0.00040 0.00039 -0.02584 D34 3.13460 -0.00004 0.00000 -0.00091 -0.00092 3.13369 D35 3.11993 0.00005 0.00000 0.00090 0.00089 3.12083 D36 -0.00242 0.00000 0.00000 -0.00041 -0.00041 -0.00283 D37 -1.01269 -0.00017 0.00000 -0.01933 -0.01931 -1.03199 D38 1.17325 -0.00025 0.00000 -0.02303 -0.02303 1.15022 D39 2.68395 0.00026 0.00000 -0.00524 -0.00518 2.67877 D40 -1.41330 0.00018 0.00000 -0.00895 -0.00890 -1.42220 D41 0.87311 0.00026 0.00000 0.00781 0.00777 0.88088 D42 3.05905 0.00018 0.00000 0.00411 0.00405 3.06310 D43 1.34108 0.00013 0.00000 0.00606 0.00604 1.34712 D44 -2.75618 0.00005 0.00000 0.00236 0.00232 -2.75385 D45 1.03292 -0.00016 0.00000 -0.01700 -0.01707 1.01584 D46 -1.14925 -0.00006 0.00000 -0.01696 -0.01702 -1.16627 D47 -2.68985 -0.00006 0.00000 0.01344 0.01340 -2.67645 D48 1.41117 0.00004 0.00000 0.01348 0.01345 1.42463 D49 -0.87499 -0.00027 0.00000 -0.00585 -0.00580 -0.88079 D50 -3.05716 -0.00017 0.00000 -0.00581 -0.00574 -3.06290 D51 -1.34521 -0.00015 0.00000 -0.00266 -0.00265 -1.34786 D52 2.75581 -0.00005 0.00000 -0.00262 -0.00259 2.75321 Item Value Threshold Converged? Maximum Force 0.003566 0.000450 NO RMS Force 0.000546 0.000300 NO Maximum Displacement 0.058367 0.001800 NO RMS Displacement 0.010338 0.001200 NO Predicted change in Energy=-1.658715D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675497 0.793203 0.576236 2 6 0 -0.637513 -0.659543 0.719141 3 6 0 -1.761309 -1.427324 0.197947 4 6 0 -2.827014 -0.818718 -0.375986 5 6 0 -2.865016 0.621950 -0.517432 6 6 0 -1.835533 1.385295 -0.078296 7 1 0 -1.715002 -2.511021 0.304612 8 1 0 -3.677556 -1.388205 -0.749275 9 1 0 -3.742238 1.062782 -0.989920 10 1 0 -1.846503 2.469969 -0.184361 11 16 0 1.815062 0.024695 -0.356971 12 8 0 1.439900 -0.135721 -1.720996 13 8 0 3.122844 0.111212 0.203949 14 6 0 0.517883 -1.275973 1.135721 15 1 0 0.662047 -2.342982 1.009867 16 1 0 1.196385 -0.862087 1.875840 17 6 0 0.443370 1.538258 0.858337 18 1 0 0.532479 2.565992 0.525567 19 1 0 1.142563 1.311015 1.657212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460252 0.000000 3 C 2.500566 1.457412 0.000000 4 C 2.852024 2.453274 1.354816 0.000000 5 C 2.453452 2.851860 2.435048 1.448094 0.000000 6 C 1.457625 2.500504 2.827126 2.435020 1.354758 7 H 3.474513 2.181923 1.089917 2.136275 3.437120 8 H 3.940543 3.453847 2.137934 1.089533 2.180527 9 H 3.454043 3.940382 3.396429 2.180502 1.089539 10 H 2.182041 3.474452 3.916926 3.437089 2.136230 11 S 2.768459 2.764294 3.899580 4.718112 4.720762 12 O 3.258079 3.247200 3.949472 4.525715 4.533755 13 O 3.876997 3.872954 5.120751 6.049951 6.052744 14 C 2.453297 1.374214 2.469220 3.699010 4.216519 15 H 3.436963 2.146473 2.714830 4.051854 4.854239 16 H 2.816540 2.177650 3.447140 4.610894 4.942175 17 C 1.373518 2.453164 3.753852 4.215958 3.698348 18 H 2.145822 3.436630 4.616857 4.853375 4.050940 19 H 2.177609 2.816336 4.249757 4.942388 4.611353 6 7 8 9 10 6 C 0.000000 7 H 3.916940 0.000000 8 H 3.396404 2.494596 0.000000 9 H 2.137894 4.307848 2.463622 0.000000 10 H 1.089903 5.006660 4.307829 2.494576 0.000000 11 S 3.905860 4.396465 5.684985 5.688746 4.406383 12 O 3.967420 4.438305 5.357362 5.368933 4.466689 13 O 5.127227 5.503726 7.028680 7.032792 5.514429 14 C 3.754298 2.683628 4.600817 5.304409 4.622230 15 H 4.617581 2.485153 4.778947 5.915750 5.557292 16 H 4.249930 3.696474 5.560875 6.025586 4.960462 17 C 2.468620 4.621888 5.303833 4.600157 2.683062 18 H 2.714071 5.556622 5.914837 4.778027 2.484506 19 H 3.447690 4.960158 6.025821 5.561493 3.697172 11 12 13 14 15 11 S 0.000000 12 O 1.423743 0.000000 13 O 1.425626 2.568792 0.000000 14 C 2.366969 3.211094 3.094884 0.000000 15 H 2.967084 3.596481 3.567646 1.084035 0.000000 16 H 2.480844 3.677518 2.730160 1.086022 1.796797 17 C 2.376844 3.232374 3.105522 2.828850 3.890349 18 H 2.980282 3.629009 3.583207 3.890141 4.934507 19 H 2.482702 3.686970 2.733682 2.711953 3.741878 16 17 18 19 16 H 0.000000 17 C 2.713669 0.000000 18 H 3.743758 1.083934 0.000000 19 H 2.184735 1.085685 1.796605 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 0.658130 0.739251 -0.637875 2 6 0 0.653386 -0.720916 -0.652885 3 6 0 1.796535 -1.414230 -0.072733 4 6 0 2.849834 -0.733514 0.439824 5 6 0 2.854870 0.714497 0.454438 6 6 0 1.806401 1.412735 -0.044106 7 1 0 1.775029 -2.503878 -0.083893 8 1 0 3.714678 -1.248544 0.856802 9 1 0 3.723276 1.214937 0.881668 10 1 0 1.792554 2.502497 -0.033433 11 16 0 -1.810614 -0.001177 0.372787 12 8 0 -1.427030 -0.032859 1.743518 13 8 0 -3.122018 0.005991 -0.186300 14 6 0 -0.488843 -1.397683 -1.007515 15 1 0 -0.607748 -2.452573 -0.787970 16 1 0 -1.179374 -1.065829 -1.777245 17 6 0 -0.478722 1.430994 -0.977895 18 1 0 -0.590500 2.481628 -0.735852 19 1 0 -1.175257 1.118731 -1.749933 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0010735 0.7010075 0.6547820 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 337.6636254001 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS berny pm6 opt try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.008030 0.000959 0.000530 Ang= -0.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400252521638E-02 A.U. after 17 cycles NFock= 16 Conv=0.34D-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 0.000164226 0.000214288 0.000050316 2 6 0.000421415 -0.000344954 0.000244617 3 6 -0.000126023 -0.000036636 -0.000099596 4 6 0.000072440 -0.000135475 0.000035441 5 6 0.000038868 0.000146688 0.000000127 6 6 -0.000115170 0.000007830 -0.000110786 7 1 0.000001502 -0.000001728 -0.000002454 8 1 -0.000004940 -0.000002669 -0.000001355 9 1 -0.000002494 -0.000000339 0.000004830 10 1 -0.000004282 0.000000800 0.000002260 11 16 0.000646318 -0.000201153 -0.000256748 12 8 -0.000068723 0.000156672 0.000025669 13 8 0.000059720 0.000075276 -0.000089431 14 6 -0.000803693 0.000015040 0.000296642 15 1 0.000006820 0.000024201 -0.000005019 16 1 0.000090854 0.000027995 -0.000159537 17 6 -0.000555367 0.000124110 0.000173498 18 1 0.000041692 0.000009851 0.000001982 19 1 0.000136837 -0.000079799 -0.000110458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000803693 RMS 0.000199394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000436293 RMS 0.000086513 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 --- -0.03109 0.00499 0.00578 0.00700 0.00798 Eigenvalues --- 0.00849 0.01038 0.01308 0.01475 0.01610 Eigenvalues --- 0.01747 0.01935 0.02191 0.02223 0.02295 Eigenvalues --- 0.02539 0.02863 0.03026 0.03180 0.03444 Eigenvalues --- 0.03519 0.04231 0.06405 0.07874 0.10060 Eigenvalues --- 0.10370 0.10909 0.11039 0.11059 0.11348 Eigenvalues --- 0.14725 0.14814 0.16004 0.22851 0.23539 Eigenvalues --- 0.25870 0.26179 0.27012 0.27119 0.27489 Eigenvalues --- 0.27967 0.30087 0.37171 0.38468 0.42074 Eigenvalues --- 0.50046 0.52701 0.58236 0.62537 0.64783 Eigenvalues --- 0.71010 Eigenvectors required to have negative eigenvalues: R15 R17 D21 D11 D24 1 0.51648 0.51460 -0.31243 0.28996 -0.24610 D14 R16 R18 A28 D10 1 0.22946 0.13067 0.12295 -0.10743 0.08261 RFO step: Lambda0=1.139572836D-05 Lambda=-1.19268065D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00415976 RMS(Int)= 0.00001976 Iteration 2 RMS(Cart)= 0.00001713 RMS(Int)= 0.00000801 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75948 0.00018 0.00000 -0.00082 -0.00082 2.75865 R2 2.75451 0.00011 0.00000 -0.00054 -0.00054 2.75397 R3 2.59557 -0.00013 0.00000 0.00126 0.00126 2.59683 R4 2.75411 0.00011 0.00000 -0.00030 -0.00030 2.75381 R5 2.59689 -0.00040 0.00000 0.00036 0.00036 2.59725 R6 2.56023 -0.00005 0.00000 0.00020 0.00020 2.56043 R7 2.05965 0.00000 0.00000 -0.00005 -0.00005 2.05959 R8 2.73650 0.00013 0.00000 -0.00023 -0.00023 2.73628 R9 2.05892 0.00001 0.00000 -0.00001 -0.00001 2.05891 R10 2.56012 -0.00005 0.00000 0.00027 0.00027 2.56039 R11 2.05893 0.00000 0.00000 -0.00001 -0.00001 2.05892 R12 2.05962 0.00000 0.00000 -0.00003 -0.00003 2.05959 R13 2.69049 -0.00002 0.00000 0.00027 0.00027 2.69076 R14 2.69404 0.00002 0.00000 0.00010 0.00010 2.69415 R15 4.47292 0.00044 0.00000 -0.00081 -0.00081 4.47211 R16 4.68811 -0.00003 0.00000 -0.00305 -0.00305 4.68507 R17 4.49158 0.00031 0.00000 -0.01548 -0.01548 4.47611 R18 4.69163 -0.00005 0.00000 -0.00667 -0.00667 4.68495 R19 2.04853 -0.00002 0.00000 -0.00003 -0.00003 2.04850 R20 2.05228 0.00000 0.00000 -0.00014 -0.00014 2.05215 R21 2.04834 0.00001 0.00000 0.00007 0.00007 2.04841 R22 2.05165 0.00007 0.00000 0.00034 0.00034 2.05199 A1 2.05868 0.00000 0.00000 0.00034 0.00034 2.05902 A2 2.09251 -0.00004 0.00000 -0.00119 -0.00119 2.09132 A3 2.11785 0.00005 0.00000 0.00060 0.00060 2.11845 A4 2.05901 -0.00003 0.00000 0.00017 0.00017 2.05918 A5 2.09186 0.00003 0.00000 -0.00085 -0.00086 2.09100 A6 2.11812 0.00000 0.00000 0.00045 0.00045 2.11858 A7 2.11927 0.00000 0.00000 -0.00024 -0.00024 2.11903 A8 2.04434 0.00000 0.00000 0.00021 0.00021 2.04455 A9 2.11944 0.00000 0.00000 0.00003 0.00003 2.11947 A10 2.10474 0.00003 0.00000 0.00000 0.00000 2.10474 A11 2.12281 -0.00002 0.00000 -0.00007 -0.00007 2.12274 A12 2.05563 -0.00002 0.00000 0.00007 0.00007 2.05569 A13 2.10477 0.00002 0.00000 0.00000 0.00000 2.10477 A14 2.05558 -0.00001 0.00000 0.00009 0.00009 2.05567 A15 2.12282 -0.00001 0.00000 -0.00009 -0.00009 2.12273 A16 2.11933 -0.00001 0.00000 -0.00028 -0.00028 2.11905 A17 2.04425 0.00001 0.00000 0.00025 0.00025 2.04450 A18 2.11947 0.00000 0.00000 0.00002 0.00002 2.11950 A19 2.24658 -0.00002 0.00000 -0.00218 -0.00224 2.24434 A20 1.97998 0.00002 0.00000 0.00303 0.00303 1.98301 A21 2.42841 0.00001 0.00000 0.00361 0.00358 2.43199 A22 1.99275 -0.00010 0.00000 -0.01082 -0.01082 1.98193 A23 2.44069 -0.00010 0.00000 -0.00997 -0.00998 2.43071 A24 1.86289 0.00014 0.00000 0.00630 0.00629 1.86917 A25 1.46695 0.00011 0.00000 0.00646 0.00644 1.47340 A26 1.86458 0.00006 0.00000 0.00458 0.00456 1.86914 A27 1.46845 0.00004 0.00000 0.00488 0.00487 1.47332 A28 1.27782 -0.00015 0.00000 0.00143 0.00142 1.27924 A29 1.18600 -0.00007 0.00000 0.00100 0.00100 1.18701 A30 1.18479 -0.00006 0.00000 0.00182 0.00182 1.18662 A31 0.91154 -0.00001 0.00000 0.00101 0.00101 0.91256 A32 1.59390 0.00015 0.00000 0.00075 0.00075 1.59465 A33 2.11547 -0.00005 0.00000 -0.00038 -0.00038 2.11510 A34 2.16629 0.00012 0.00000 0.00029 0.00029 2.16657 A35 1.97663 -0.00004 0.00000 0.00095 0.00095 1.97757 A36 1.95105 -0.00003 0.00000 -0.00008 -0.00008 1.95096 A37 1.59047 0.00013 0.00000 0.00343 0.00344 1.59390 A38 2.11558 0.00001 0.00000 -0.00027 -0.00027 2.11530 A39 2.16784 0.00008 0.00000 -0.00069 -0.00070 2.16714 A40 1.98162 -0.00007 0.00000 -0.00322 -0.00322 1.97840 A41 1.95133 -0.00005 0.00000 -0.00048 -0.00048 1.95084 D1 0.00054 0.00001 0.00000 -0.00018 -0.00018 0.00036 D2 2.96437 0.00000 0.00000 -0.00159 -0.00158 2.96278 D3 -2.96362 -0.00001 0.00000 0.00131 0.00131 -2.96231 D4 0.00021 -0.00001 0.00000 -0.00009 -0.00009 0.00011 D5 0.02487 -0.00001 0.00000 0.00040 0.00040 0.02528 D6 -3.13391 -0.00001 0.00000 0.00038 0.00038 -3.13353 D7 2.98632 0.00000 0.00000 -0.00130 -0.00130 2.98502 D8 -0.17246 0.00000 0.00000 -0.00132 -0.00132 -0.17378 D9 0.79291 0.00001 0.00000 -0.00029 -0.00029 0.79263 D10 2.86319 0.00002 0.00000 -0.00190 -0.00190 2.86128 D11 -0.63511 0.00014 0.00000 -0.00714 -0.00714 -0.64225 D12 -2.16510 0.00000 0.00000 0.00129 0.00129 -2.16381 D13 -0.09482 0.00000 0.00000 -0.00033 -0.00033 -0.09515 D14 2.69007 0.00013 0.00000 -0.00557 -0.00556 2.68451 D15 -0.02568 0.00000 0.00000 -0.00010 -0.00010 -0.02578 D16 3.13310 0.00000 0.00000 -0.00016 -0.00016 3.13295 D17 -2.98669 0.00000 0.00000 0.00147 0.00147 -2.98523 D18 0.17209 0.00000 0.00000 0.00141 0.00141 0.17350 D19 -0.79749 0.00003 0.00000 0.00380 0.00380 -0.79369 D20 -2.86404 0.00000 0.00000 0.00225 0.00225 -2.86179 D21 0.64114 -0.00014 0.00000 0.00287 0.00287 0.64401 D22 2.16018 0.00003 0.00000 0.00231 0.00231 2.16249 D23 0.09362 0.00000 0.00000 0.00076 0.00076 0.09439 D24 -2.68438 -0.00014 0.00000 0.00139 0.00139 -2.68300 D25 0.02604 0.00000 0.00000 0.00018 0.00018 0.02621 D26 -3.12058 0.00000 0.00000 0.00000 0.00000 -3.12057 D27 -3.13349 0.00000 0.00000 0.00024 0.00024 -3.13325 D28 0.00308 0.00000 0.00000 0.00007 0.00007 0.00315 D29 0.00006 0.00000 0.00000 0.00004 0.00004 0.00010 D30 3.13677 0.00001 0.00000 -0.00003 -0.00003 3.13674 D31 -3.13670 0.00000 0.00000 0.00021 0.00021 -3.13649 D32 0.00001 0.00000 0.00000 0.00013 0.00013 0.00014 D33 -0.02584 0.00000 0.00000 -0.00034 -0.00034 -0.02617 D34 3.13369 0.00000 0.00000 -0.00032 -0.00032 3.13337 D35 3.12083 0.00000 0.00000 -0.00026 -0.00026 3.12057 D36 -0.00283 0.00000 0.00000 -0.00024 -0.00024 -0.00307 D37 -1.03199 0.00011 0.00000 0.01084 0.01085 -1.02114 D38 1.15022 0.00012 0.00000 0.01113 0.01114 1.16136 D39 2.67877 -0.00006 0.00000 0.00265 0.00264 2.68141 D40 -1.42220 -0.00005 0.00000 0.00294 0.00293 -1.41927 D41 0.88088 -0.00006 0.00000 -0.00108 -0.00109 0.87980 D42 3.06310 -0.00005 0.00000 -0.00079 -0.00080 3.06230 D43 1.34712 -0.00001 0.00000 -0.00030 -0.00030 1.34681 D44 -2.75385 0.00000 0.00000 -0.00001 -0.00001 -2.75387 D45 1.01584 0.00008 0.00000 0.00676 0.00675 1.02259 D46 -1.16627 0.00002 0.00000 0.00626 0.00625 -1.16001 D47 -2.67645 0.00000 0.00000 -0.00493 -0.00493 -2.68138 D48 1.42463 -0.00006 0.00000 -0.00543 -0.00543 1.41920 D49 -0.88079 0.00009 0.00000 0.00107 0.00107 -0.87972 D50 -3.06290 0.00003 0.00000 0.00057 0.00057 -3.06233 D51 -1.34786 0.00007 0.00000 0.00103 0.00103 -1.34684 D52 2.75321 0.00001 0.00000 0.00053 0.00053 2.75374 Item Value Threshold Converged? Maximum Force 0.000436 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.032390 0.001800 NO RMS Displacement 0.004163 0.001200 NO Predicted change in Energy=-2.686598D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675382 0.791418 0.575492 2 6 0 -0.638822 -0.660755 0.720135 3 6 0 -1.762981 -1.428231 0.199718 4 6 0 -2.828056 -0.819173 -0.375155 5 6 0 -2.864521 0.621238 -0.518395 6 6 0 -1.834160 1.384123 -0.080079 7 1 0 -1.717700 -2.511828 0.307557 8 1 0 -3.679042 -1.388305 -0.747961 9 1 0 -3.741161 1.062491 -0.991558 10 1 0 -1.843821 2.468637 -0.187751 11 16 0 1.815072 0.026315 -0.352720 12 8 0 1.435199 -0.118581 -1.717327 13 8 0 3.125898 0.114402 0.200944 14 6 0 0.517073 -1.276955 1.136305 15 1 0 0.661280 -2.343871 1.009844 16 1 0 1.195408 -0.863606 1.876773 17 6 0 0.445935 1.534613 0.856009 18 1 0 0.537479 2.561311 0.520590 19 1 0 1.141653 1.309553 1.658772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459816 0.000000 3 C 2.500184 1.457254 0.000000 4 C 2.851620 2.453060 1.354922 0.000000 5 C 2.453137 2.851525 2.435035 1.447975 0.000000 6 C 1.457340 2.500140 2.827135 2.435039 1.354902 7 H 3.474140 2.181896 1.089891 2.136367 3.437076 8 H 3.940139 3.453632 2.137984 1.089529 2.180460 9 H 3.453713 3.940048 3.396473 2.180453 1.089535 10 H 2.181939 3.474101 3.916918 3.437082 2.136361 11 S 2.765740 2.764900 3.901712 4.719532 4.720166 12 O 3.246486 3.246034 3.952038 4.524113 4.524639 13 O 3.879222 3.878600 5.126486 6.054173 6.054704 14 C 2.452473 1.374406 2.469561 3.699184 4.216200 15 H 3.435894 2.146410 2.715096 4.051961 4.853726 16 H 2.816433 2.177925 3.447228 4.611010 4.942126 17 C 1.374184 2.452509 3.753462 4.216052 3.698967 18 H 2.146291 3.435871 4.616440 4.853541 4.051787 19 H 2.177974 2.816601 4.249847 4.942360 4.611210 6 7 8 9 10 6 C 0.000000 7 H 3.916920 0.000000 8 H 3.396471 2.494650 0.000000 9 H 2.137965 4.307882 2.463656 0.000000 10 H 1.089889 5.006622 4.307885 2.494644 0.000000 11 S 3.903186 4.399842 5.687060 5.688013 4.402232 12 O 3.953152 4.446185 5.357922 5.358766 4.448065 13 O 5.127703 5.510798 7.033190 7.034019 5.512859 14 C 3.753561 2.684390 4.601113 5.304090 4.621299 15 H 4.616611 2.486155 4.779266 5.915269 5.556078 16 H 4.249687 3.696657 5.561007 6.025520 4.960144 17 C 2.469360 4.621234 5.303924 4.600889 2.684180 18 H 2.715004 5.555894 5.915044 4.779102 2.486147 19 H 3.447408 4.960306 6.025770 5.561219 3.696780 11 12 13 14 15 11 S 0.000000 12 O 1.423886 0.000000 13 O 1.425682 2.567588 0.000000 14 C 2.366539 3.213721 3.101087 0.000000 15 H 2.967423 3.603933 3.573761 1.084020 0.000000 16 H 2.479230 3.678332 2.737096 1.085950 1.796675 17 C 2.368654 3.214616 3.102952 2.826401 3.887503 18 H 2.970036 3.604996 3.576233 3.887390 4.931076 19 H 2.479171 3.677470 2.736947 2.711659 3.741574 16 17 18 19 16 H 0.000000 17 C 2.712034 0.000000 18 H 3.741946 1.083971 0.000000 19 H 2.184728 1.085865 1.796491 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 0.656119 0.730638 -0.644567 2 6 0 0.655520 -0.729178 -0.645590 3 6 0 1.800724 -1.413798 -0.059593 4 6 0 2.852451 -0.725080 0.445731 5 6 0 2.853245 0.722894 0.446514 6 6 0 1.802257 1.413336 -0.057939 7 1 0 1.782283 -2.503532 -0.060148 8 1 0 3.718984 -1.233632 0.867120 9 1 0 3.720410 1.230023 0.868333 10 1 0 1.785066 2.503089 -0.057409 11 16 0 -1.810530 -0.000560 0.370474 12 8 0 -1.421626 -0.001094 1.740221 13 8 0 -3.125382 0.000304 -0.180644 14 6 0 -0.486177 -1.411625 -0.991691 15 1 0 -0.602986 -2.464151 -0.760081 16 1 0 -1.177680 -1.089971 -1.764770 17 6 0 -0.484663 1.414775 -0.989462 18 1 0 -0.600653 2.466923 -0.755955 19 1 0 -1.177734 1.094755 -1.761695 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0055270 0.7012323 0.6547115 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 337.7224440164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS berny pm6 opt try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.006007 -0.000281 -0.000640 Ang= 0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400185066002E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-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 -0.000135206 -0.000061508 -0.000020833 2 6 -0.000005428 0.000009451 0.000016539 3 6 0.000013650 -0.000003773 0.000005434 4 6 -0.000005080 0.000013499 -0.000009973 5 6 -0.000013544 -0.000018604 -0.000006436 6 6 0.000022999 0.000003961 0.000016918 7 1 -0.000002448 -0.000000449 0.000004757 8 1 -0.000001257 -0.000000543 0.000000737 9 1 0.000000056 0.000000225 -0.000001174 10 1 -0.000000389 0.000001177 -0.000000585 11 16 -0.000036017 0.000062649 0.000063431 12 8 -0.000001988 -0.000025922 -0.000043490 13 8 0.000041411 -0.000008813 -0.000000963 14 6 -0.000018380 0.000014317 -0.000006929 15 1 0.000008782 0.000005500 -0.000006541 16 1 0.000001793 -0.000007876 -0.000013297 17 6 0.000150544 -0.000008135 -0.000021216 18 1 -0.000006136 0.000016963 -0.000000100 19 1 -0.000013362 0.000007882 0.000023724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150544 RMS 0.000033446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115590 RMS 0.000014949 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 --- -0.03106 0.00528 0.00579 0.00685 0.00766 Eigenvalues --- 0.00814 0.01038 0.01350 0.01465 0.01604 Eigenvalues --- 0.01756 0.01934 0.02217 0.02231 0.02298 Eigenvalues --- 0.02537 0.02863 0.03029 0.03191 0.03453 Eigenvalues --- 0.03515 0.04221 0.06391 0.07868 0.10059 Eigenvalues --- 0.10370 0.10909 0.11039 0.11059 0.11347 Eigenvalues --- 0.14725 0.14814 0.16002 0.22849 0.23540 Eigenvalues --- 0.25870 0.26178 0.27013 0.27119 0.27489 Eigenvalues --- 0.27967 0.30086 0.37186 0.38463 0.42074 Eigenvalues --- 0.50046 0.52690 0.58208 0.62529 0.64782 Eigenvalues --- 0.71009 Eigenvectors required to have negative eigenvalues: R17 R15 D21 D11 D24 1 0.51840 0.50764 -0.30799 0.28995 -0.23973 D14 R16 R18 A28 A19 1 0.22862 0.13757 0.12806 -0.10543 0.08410 RFO step: Lambda0=5.971913860D-08 Lambda=-2.86985482D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050264 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75865 -0.00002 0.00000 0.00006 0.00006 2.75872 R2 2.75397 -0.00001 0.00000 -0.00006 -0.00006 2.75391 R3 2.59683 0.00012 0.00000 0.00018 0.00018 2.59701 R4 2.75381 0.00000 0.00000 0.00009 0.00009 2.75390 R5 2.59725 0.00000 0.00000 -0.00022 -0.00022 2.59704 R6 2.56043 0.00001 0.00000 -0.00002 -0.00002 2.56042 R7 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73628 -0.00001 0.00000 0.00002 0.00002 2.73629 R9 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 R10 2.56039 0.00002 0.00000 0.00002 0.00002 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 2.05959 R13 2.69076 0.00004 0.00000 0.00009 0.00009 2.69085 R14 2.69415 0.00004 0.00000 0.00006 0.00006 2.69421 R15 4.47211 0.00002 0.00000 0.00275 0.00275 4.47486 R16 4.68507 -0.00002 0.00000 0.00018 0.00018 4.68525 R17 4.47611 -0.00002 0.00000 -0.00106 -0.00106 4.47505 R18 4.68495 0.00000 0.00000 0.00045 0.00046 4.68541 R19 2.04850 0.00000 0.00000 -0.00003 -0.00003 2.04847 R20 2.05215 0.00000 0.00000 -0.00010 -0.00010 2.05205 R21 2.04841 0.00002 0.00000 0.00005 0.00005 2.04846 R22 2.05199 0.00000 0.00000 0.00005 0.00005 2.05204 A1 2.05902 0.00001 0.00000 0.00007 0.00007 2.05909 A2 2.09132 -0.00003 0.00000 -0.00018 -0.00018 2.09114 A3 2.11845 0.00001 0.00000 0.00008 0.00008 2.11853 A4 2.05918 0.00000 0.00000 -0.00007 -0.00007 2.05910 A5 2.09100 0.00000 0.00000 0.00012 0.00012 2.09112 A6 2.11858 0.00000 0.00000 -0.00004 -0.00004 2.11854 A7 2.11903 0.00000 0.00000 0.00001 0.00001 2.11903 A8 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04453 A9 2.11947 0.00000 0.00000 0.00002 0.00002 2.11949 A10 2.10474 0.00000 0.00000 0.00002 0.00002 2.10477 A11 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A12 2.05569 0.00000 0.00000 -0.00002 -0.00002 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11905 0.00000 0.00000 -0.00002 -0.00002 2.11904 A17 2.04450 0.00000 0.00000 0.00002 0.00002 2.04453 A18 2.11950 0.00000 0.00000 -0.00001 -0.00001 2.11949 A19 2.24434 -0.00001 0.00000 -0.00015 -0.00015 2.24419 A20 1.98301 -0.00001 0.00000 -0.00079 -0.00079 1.98222 A21 2.43199 -0.00001 0.00000 -0.00093 -0.00093 2.43106 A22 1.98193 0.00001 0.00000 0.00064 0.00064 1.98257 A23 2.43071 0.00002 0.00000 0.00069 0.00069 2.43140 A24 1.86917 0.00001 0.00000 0.00018 0.00018 1.86935 A25 1.47340 0.00001 0.00000 0.00025 0.00025 1.47365 A26 1.86914 0.00001 0.00000 0.00037 0.00037 1.86951 A27 1.47332 0.00001 0.00000 0.00045 0.00045 1.47377 A28 1.27924 0.00000 0.00000 -0.00030 -0.00030 1.27894 A29 1.18701 0.00000 0.00000 -0.00045 -0.00045 1.18655 A30 1.18662 0.00000 0.00000 -0.00008 -0.00008 1.18654 A31 0.91256 0.00000 0.00000 -0.00022 -0.00022 0.91234 A32 1.59465 0.00002 0.00000 -0.00025 -0.00025 1.59440 A33 2.11510 -0.00001 0.00000 0.00012 0.00012 2.11522 A34 2.16657 0.00002 0.00000 0.00030 0.00030 2.16687 A35 1.97757 -0.00001 0.00000 0.00032 0.00032 1.97789 A36 1.95096 -0.00001 0.00000 -0.00004 -0.00004 1.95093 A37 1.59390 0.00001 0.00000 0.00046 0.00046 1.59437 A38 2.11530 0.00000 0.00000 -0.00005 -0.00005 2.11525 A39 2.16714 -0.00001 0.00000 -0.00024 -0.00024 2.16690 A40 1.97840 0.00000 0.00000 -0.00059 -0.00059 1.97780 A41 1.95084 0.00000 0.00000 0.00007 0.00007 1.95091 D1 0.00036 0.00000 0.00000 -0.00038 -0.00038 -0.00002 D2 2.96278 -0.00001 0.00000 -0.00030 -0.00030 2.96248 D3 -2.96231 0.00000 0.00000 -0.00019 -0.00019 -2.96250 D4 0.00011 0.00000 0.00000 -0.00012 -0.00012 0.00000 D5 0.02528 0.00000 0.00000 0.00010 0.00010 0.02537 D6 -3.13353 0.00000 0.00000 0.00015 0.00015 -3.13338 D7 2.98502 -0.00001 0.00000 -0.00012 -0.00012 2.98490 D8 -0.17378 0.00000 0.00000 -0.00007 -0.00007 -0.17385 D9 0.79263 0.00000 0.00000 0.00064 0.00064 0.79326 D10 2.86128 0.00001 0.00000 0.00022 0.00022 2.86150 D11 -0.64225 -0.00002 0.00000 -0.00056 -0.00056 -0.64281 D12 -2.16381 0.00000 0.00000 0.00083 0.00083 -2.16298 D13 -0.09515 0.00001 0.00000 0.00041 0.00041 -0.09474 D14 2.68451 -0.00002 0.00000 -0.00037 -0.00037 2.68414 D15 -0.02578 0.00000 0.00000 0.00044 0.00044 -0.02534 D16 3.13295 0.00000 0.00000 0.00043 0.00043 3.13337 D17 -2.98523 0.00001 0.00000 0.00034 0.00034 -2.98488 D18 0.17350 0.00001 0.00000 0.00033 0.00033 0.17383 D19 -0.79369 0.00001 0.00000 0.00039 0.00039 -0.79330 D20 -2.86179 0.00001 0.00000 0.00013 0.00013 -2.86167 D21 0.64401 0.00001 0.00000 -0.00121 -0.00121 0.64280 D22 2.16249 0.00001 0.00000 0.00046 0.00046 2.16295 D23 0.09439 0.00000 0.00000 0.00020 0.00020 0.09459 D24 -2.68300 0.00000 0.00000 -0.00114 -0.00114 -2.68413 D25 0.02621 0.00000 0.00000 -0.00020 -0.00020 0.02601 D26 -3.12057 0.00000 0.00000 -0.00011 -0.00011 -3.12069 D27 -3.13325 0.00000 0.00000 -0.00019 -0.00019 -3.13344 D28 0.00315 0.00000 0.00000 -0.00010 -0.00010 0.00305 D29 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00001 D30 3.13674 0.00000 0.00000 -0.00004 -0.00004 3.13670 D31 -3.13649 0.00000 0.00000 -0.00018 -0.00018 -3.13668 D32 0.00014 0.00000 0.00000 -0.00013 -0.00013 0.00002 D33 -0.02617 0.00000 0.00000 0.00015 0.00015 -0.02603 D34 3.13337 0.00000 0.00000 0.00010 0.00010 3.13347 D35 3.12057 0.00000 0.00000 0.00009 0.00009 3.12066 D36 -0.00307 0.00000 0.00000 0.00004 0.00004 -0.00304 D37 -1.02114 -0.00001 0.00000 -0.00074 -0.00074 -1.02188 D38 1.16136 -0.00001 0.00000 -0.00063 -0.00063 1.16074 D39 2.68141 0.00001 0.00000 0.00028 0.00028 2.68169 D40 -1.41927 0.00001 0.00000 0.00039 0.00039 -1.41888 D41 0.87980 0.00001 0.00000 -0.00001 -0.00001 0.87979 D42 3.06230 0.00001 0.00000 0.00010 0.00010 3.06240 D43 1.34681 0.00001 0.00000 0.00003 0.00003 1.34685 D44 -2.75387 0.00001 0.00000 0.00014 0.00014 -2.75372 D45 1.02259 -0.00001 0.00000 -0.00115 -0.00115 1.02144 D46 -1.16001 -0.00001 0.00000 -0.00115 -0.00115 -1.16116 D47 -2.68138 0.00000 0.00000 -0.00010 -0.00010 -2.68148 D48 1.41920 0.00000 0.00000 -0.00010 -0.00010 1.41910 D49 -0.87972 0.00001 0.00000 -0.00007 -0.00007 -0.87979 D50 -3.06233 0.00001 0.00000 -0.00006 -0.00006 -3.06239 D51 -1.34684 0.00001 0.00000 -0.00003 -0.00003 -1.34686 D52 2.75374 0.00000 0.00000 -0.00002 -0.00002 2.75372 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002198 0.001800 NO RMS Displacement 0.000503 0.001200 YES Predicted change in Energy=-1.136329D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675472 0.791278 0.575636 2 6 0 -0.638970 -0.660919 0.720385 3 6 0 -1.763313 -1.428309 0.200105 4 6 0 -2.828149 -0.819188 -0.375122 5 6 0 -2.864355 0.621205 -0.518704 6 6 0 -1.834004 1.384039 -0.080243 7 1 0 -1.718315 -2.511877 0.308358 8 1 0 -3.679198 -1.388252 -0.747906 9 1 0 -3.740809 1.062486 -0.992186 10 1 0 -1.843513 2.468540 -0.188089 11 16 0 1.815317 0.027478 -0.353058 12 8 0 1.435228 -0.118484 -1.717541 13 8 0 3.126354 0.115394 0.200218 14 6 0 0.516742 -1.277241 1.136505 15 1 0 0.660937 -2.344141 1.010028 16 1 0 1.195879 -0.863755 1.876080 17 6 0 0.446048 1.534300 0.856261 18 1 0 0.537694 2.561059 0.520974 19 1 0 1.141250 1.309183 1.659490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459850 0.000000 3 C 2.500198 1.457301 0.000000 4 C 2.851590 2.453098 1.354913 0.000000 5 C 2.453103 2.851583 2.435054 1.447985 0.000000 6 C 1.457306 2.500194 2.827171 2.435055 1.354912 7 H 3.474161 2.181925 1.089891 2.136369 3.437098 8 H 3.940113 3.453676 2.137976 1.089534 2.180463 9 H 3.453681 3.940105 3.396484 2.180462 1.089534 10 H 2.181926 3.474156 3.916957 3.437099 2.136369 11 S 2.765844 2.765808 3.902807 4.720076 4.720093 12 O 3.246750 3.246539 3.952680 4.524319 4.524463 13 O 3.879644 3.879549 5.127560 6.054798 6.054857 14 C 2.452493 1.374292 2.469477 3.699071 4.216116 15 H 3.435918 2.146365 2.715089 4.051894 4.853656 16 H 2.816424 2.177945 3.447381 4.611150 4.942226 17 C 1.374277 2.452491 3.753514 4.216109 3.699059 18 H 2.146365 3.435905 4.616562 4.853655 4.051901 19 H 2.177945 2.816453 4.249725 4.942241 4.611152 6 7 8 9 10 6 C 0.000000 7 H 3.916958 0.000000 8 H 3.396485 2.494652 0.000000 9 H 2.137975 4.307896 2.463653 0.000000 10 H 1.089891 5.006664 4.307897 2.494653 0.000000 11 S 3.902849 4.401403 5.687696 5.687729 4.401480 12 O 3.952999 4.447183 5.358158 5.358375 4.447702 13 O 5.127697 5.512265 7.033877 7.033970 5.512500 14 C 3.753518 2.684331 4.601004 5.303997 4.621280 15 H 4.616573 2.486225 4.779207 5.915178 5.556045 16 H 4.249703 3.696835 5.561185 6.025632 4.960129 17 C 2.469464 4.621278 5.303990 4.600992 2.684316 18 H 2.715104 5.556029 5.915174 4.779222 2.486257 19 H 3.447378 4.960159 6.025648 5.561182 3.696818 11 12 13 14 15 11 S 0.000000 12 O 1.423934 0.000000 13 O 1.425714 2.567568 0.000000 14 C 2.367993 3.214330 3.102603 0.000000 15 H 2.969036 3.604540 3.575386 1.084003 0.000000 16 H 2.479326 3.677884 2.737513 1.085896 1.796595 17 C 2.368092 3.214752 3.102858 2.826358 3.887432 18 H 2.969054 3.605061 3.575657 3.887398 4.931059 19 H 2.479412 3.678179 2.737745 2.711663 3.741561 16 17 18 19 16 H 0.000000 17 C 2.711632 0.000000 18 H 3.741506 1.083997 0.000000 19 H 2.184389 1.085893 1.796578 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 0.656093 0.730079 -0.645142 2 6 0 0.656014 -0.729771 -0.645391 3 6 0 1.801562 -1.413601 -0.059026 4 6 0 2.852787 -0.724156 0.446327 5 6 0 2.852867 0.723829 0.446583 6 6 0 1.801717 1.413571 -0.058518 7 1 0 1.783745 -2.503346 -0.059345 8 1 0 3.719503 -1.232113 0.868070 9 1 0 3.719647 1.231539 0.868492 10 1 0 1.784030 2.503318 -0.058470 11 16 0 -1.810783 0.000048 0.370469 12 8 0 -1.421760 -0.000608 1.740231 13 8 0 -3.125790 0.000028 -0.180365 14 6 0 -0.485250 -1.412898 -0.991125 15 1 0 -0.601736 -2.465303 -0.758879 16 1 0 -1.177587 -1.091721 -1.763579 17 6 0 -0.485072 1.413460 -0.990640 18 1 0 -0.601519 2.465756 -0.757912 19 1 0 -1.177457 1.092668 -1.763205 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052858 0.7011192 0.6546387 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 337.7117780296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS berny pm6 opt try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000320 0.000024 -0.000098 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400174100702E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-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 0.000001156 0.000001971 0.000000930 2 6 0.000014208 -0.000004427 0.000009983 3 6 -0.000002909 0.000000066 -0.000005020 4 6 0.000002834 -0.000002885 0.000001042 5 6 0.000000861 0.000003619 0.000000505 6 6 -0.000001788 -0.000001381 -0.000002293 7 1 -0.000000398 0.000000177 0.000001241 8 1 -0.000000324 -0.000000027 0.000000193 9 1 0.000000272 -0.000000122 -0.000000204 10 1 -0.000000340 0.000000106 0.000000312 11 16 0.000006862 -0.000012538 -0.000005513 12 8 -0.000000530 0.000005522 -0.000000756 13 8 -0.000000936 0.000004421 0.000001100 14 6 -0.000014484 0.000001849 0.000003675 15 1 0.000000412 0.000000812 -0.000000882 16 1 -0.000000957 -0.000003009 -0.000002125 17 6 0.000000313 0.000003192 -0.000000773 18 1 -0.000004122 0.000004179 0.000001543 19 1 -0.000000130 -0.000001526 -0.000002958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014484 RMS 0.000004177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011441 RMS 0.000001921 Search for a saddle point. Step number 5 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 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03069 0.00517 0.00580 0.00661 0.00756 Eigenvalues --- 0.00810 0.01038 0.01441 0.01473 0.01665 Eigenvalues --- 0.01768 0.01938 0.02220 0.02248 0.02304 Eigenvalues --- 0.02540 0.02863 0.03030 0.03189 0.03449 Eigenvalues --- 0.03511 0.04216 0.06393 0.07857 0.10063 Eigenvalues --- 0.10370 0.10909 0.11039 0.11060 0.11347 Eigenvalues --- 0.14725 0.14814 0.16001 0.22849 0.23541 Eigenvalues --- 0.25871 0.26178 0.27014 0.27118 0.27489 Eigenvalues --- 0.27967 0.30090 0.37208 0.38457 0.42075 Eigenvalues --- 0.50046 0.52689 0.58178 0.62553 0.64782 Eigenvalues --- 0.71010 Eigenvectors required to have negative eigenvalues: R15 R17 D21 D11 D24 1 0.52641 0.50052 -0.31402 0.28015 -0.24708 D14 R16 R18 A28 D10 1 0.22240 0.13830 0.13222 -0.10580 0.08395 RFO step: Lambda0=2.522727797D-09 Lambda=-1.00132725D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010768 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75872 0.00000 0.00000 -0.00002 -0.00002 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59701 0.00000 0.00000 0.00003 0.00003 2.59703 R4 2.75390 0.00000 0.00000 0.00001 0.00001 2.75391 R5 2.59704 -0.00001 0.00000 -0.00001 -0.00001 2.59703 R6 2.56042 0.00000 0.00000 0.00000 0.00000 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 2.69085 0.00000 0.00000 0.00000 0.00000 2.69084 R14 2.69421 0.00000 0.00000 0.00000 0.00000 2.69421 R15 4.47486 0.00000 0.00000 0.00003 0.00003 4.47489 R16 4.68525 0.00000 0.00000 0.00004 0.00004 4.68528 R17 4.47505 0.00000 0.00000 -0.00028 -0.00028 4.47477 R18 4.68541 0.00000 0.00000 -0.00015 -0.00015 4.68526 R19 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R20 2.05205 0.00000 0.00000 -0.00001 -0.00001 2.05203 R21 2.04846 0.00000 0.00000 0.00002 0.00002 2.04847 R22 2.05204 0.00000 0.00000 0.00000 0.00000 2.05204 A1 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A2 2.09114 0.00000 0.00000 0.00000 0.00000 2.09114 A3 2.11853 0.00000 0.00000 -0.00002 -0.00002 2.11851 A4 2.05910 0.00000 0.00000 -0.00001 -0.00001 2.05910 A5 2.09112 0.00000 0.00000 0.00002 0.00002 2.09115 A6 2.11854 0.00000 0.00000 -0.00002 -0.00002 2.11851 A7 2.11903 0.00000 0.00000 0.00001 0.00001 2.11904 A8 2.04453 0.00000 0.00000 0.00000 0.00000 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 2.05567 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 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11949 A19 2.24419 0.00000 0.00000 -0.00001 -0.00001 2.24419 A20 1.98222 0.00000 0.00000 0.00020 0.00020 1.98243 A21 2.43106 0.00000 0.00000 0.00020 0.00020 2.43126 A22 1.98257 0.00000 0.00000 -0.00013 -0.00013 1.98244 A23 2.43140 0.00000 0.00000 -0.00012 -0.00012 2.43128 A24 1.86935 0.00000 0.00000 0.00009 0.00009 1.86944 A25 1.47365 0.00000 0.00000 0.00004 0.00004 1.47368 A26 1.86951 0.00000 0.00000 -0.00019 -0.00019 1.86932 A27 1.47377 0.00000 0.00000 -0.00018 -0.00018 1.47359 A28 1.27894 0.00000 0.00000 0.00006 0.00006 1.27900 A29 1.18655 0.00000 0.00000 0.00006 0.00006 1.18661 A30 1.18654 0.00000 0.00000 0.00009 0.00009 1.18662 A31 0.91234 0.00000 0.00000 0.00009 0.00009 0.91243 A32 1.59440 0.00000 0.00000 -0.00002 -0.00002 1.59438 A33 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A34 2.16687 0.00000 0.00000 0.00002 0.00002 2.16690 A35 1.97789 0.00000 0.00000 0.00001 0.00001 1.97790 A36 1.95093 0.00000 0.00000 -0.00001 -0.00001 1.95092 A37 1.59437 0.00000 0.00000 0.00004 0.00004 1.59441 A38 2.11525 0.00000 0.00000 -0.00004 -0.00004 2.11521 A39 2.16690 0.00000 0.00000 -0.00001 -0.00001 2.16689 A40 1.97780 0.00000 0.00000 0.00007 0.00007 1.97788 A41 1.95091 0.00000 0.00000 0.00000 0.00000 1.95091 D1 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 2.96248 0.00000 0.00000 -0.00004 -0.00004 2.96244 D3 -2.96250 0.00000 0.00000 0.00005 0.00005 -2.96245 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.02537 0.00000 0.00000 -0.00003 -0.00003 0.02535 D6 -3.13338 0.00000 0.00000 -0.00002 -0.00002 -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 0.79326 0.00000 0.00000 -0.00002 -0.00002 0.79324 D10 2.86150 0.00000 0.00000 0.00008 0.00008 2.86158 D11 -0.64281 0.00000 0.00000 -0.00012 -0.00012 -0.64292 D12 -2.16298 0.00000 0.00000 0.00002 0.00002 -2.16295 D13 -0.09474 0.00000 0.00000 0.00013 0.00013 -0.09461 D14 2.68414 0.00000 0.00000 -0.00007 -0.00007 2.68407 D15 -0.02534 0.00000 0.00000 0.00002 0.00002 -0.02533 D16 3.13337 0.00000 0.00000 0.00005 0.00005 3.13342 D17 -2.98488 0.00000 0.00000 0.00006 0.00006 -2.98482 D18 0.17383 0.00000 0.00000 0.00009 0.00009 0.17393 D19 -0.79330 0.00000 0.00000 0.00009 0.00009 -0.79321 D20 -2.86167 0.00000 0.00000 0.00009 0.00009 -2.86157 D21 0.64280 0.00000 0.00000 0.00008 0.00008 0.64288 D22 2.16295 0.00000 0.00000 0.00004 0.00004 2.16299 D23 0.09459 0.00000 0.00000 0.00005 0.00005 0.09463 D24 -2.68413 0.00000 0.00000 0.00003 0.00003 -2.68410 D25 0.02601 0.00000 0.00000 -0.00001 -0.00001 0.02600 D26 -3.12069 0.00000 0.00000 0.00000 0.00000 -3.12068 D27 -3.13344 0.00000 0.00000 -0.00005 -0.00005 -3.13349 D28 0.00305 0.00000 0.00000 -0.00003 -0.00003 0.00302 D29 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D30 3.13670 0.00000 0.00000 -0.00001 -0.00001 3.13669 D31 -3.13668 0.00000 0.00000 -0.00003 -0.00003 -3.13670 D32 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D33 -0.02603 0.00000 0.00000 0.00003 0.00003 -0.02600 D34 3.13347 0.00000 0.00000 0.00002 0.00002 3.13349 D35 3.12066 0.00000 0.00000 0.00003 0.00003 3.12068 D36 -0.00304 0.00000 0.00000 0.00002 0.00002 -0.00302 D37 -1.02188 0.00000 0.00000 0.00010 0.00010 -1.02178 D38 1.16074 0.00000 0.00000 0.00008 0.00008 1.16082 D39 2.68169 0.00000 0.00000 -0.00027 -0.00027 2.68142 D40 -1.41888 0.00000 0.00000 -0.00028 -0.00028 -1.41917 D41 0.87979 0.00000 0.00000 -0.00005 -0.00005 0.87974 D42 3.06240 0.00000 0.00000 -0.00007 -0.00007 3.06233 D43 1.34685 0.00000 0.00000 -0.00004 -0.00004 1.34681 D44 -2.75372 0.00000 0.00000 -0.00006 -0.00006 -2.75378 D45 1.02144 0.00000 0.00000 0.00032 0.00032 1.02176 D46 -1.16116 0.00000 0.00000 0.00032 0.00032 -1.16084 D47 -2.68148 0.00000 0.00000 -0.00011 -0.00011 -2.68159 D48 1.41910 0.00000 0.00000 -0.00010 -0.00010 1.41900 D49 -0.87979 0.00000 0.00000 0.00005 0.00005 -0.87974 D50 -3.06239 0.00000 0.00000 0.00005 0.00005 -3.06234 D51 -1.34686 0.00000 0.00000 0.00006 0.00006 -1.34680 D52 2.75372 0.00000 0.00000 0.00007 0.00007 2.75379 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000628 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-3.745294D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -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) 1.4239 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4257 -DE/DX = 0.0 ! ! R15 R(11,14) 2.368 -DE/DX = 0.0 ! ! R16 R(11,16) 2.4793 -DE/DX = 0.0 ! ! R17 R(11,17) 2.3681 -DE/DX = 0.0 ! ! R18 R(11,19) 2.4794 -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) 1.084 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9773 -DE/DX = 0.0 ! ! A2 A(2,1,17) 119.8135 -DE/DX = 0.0 ! ! A3 A(6,1,17) 121.3829 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.978 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.8125 -DE/DX = 0.0 ! ! A6 A(3,2,14) 121.3833 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4117 -DE/DX = 0.0 ! ! A8 A(2,3,7) 117.143 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.4378 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5943 -DE/DX = 0.0 ! ! A11 A(3,4,8) 121.6234 -DE/DX = 0.0 ! ! A12 A(5,4,8) 117.7816 -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) 121.4119 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.1427 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.4379 -DE/DX = 0.0 ! ! A19 A(12,11,13) 128.5829 -DE/DX = 0.0 ! ! A20 A(12,11,14) 113.5731 -DE/DX = 0.0 ! ! A21 A(12,11,16) 139.2896 -DE/DX = 0.0 ! ! A22 A(12,11,17) 113.5928 -DE/DX = 0.0 ! ! A23 A(12,11,19) 139.3089 -DE/DX = 0.0 ! ! A24 A(13,11,14) 107.1061 -DE/DX = 0.0 ! ! A25 A(13,11,16) 84.4337 -DE/DX = 0.0 ! ! A26 A(13,11,17) 107.1152 -DE/DX = 0.0 ! ! A27 A(13,11,19) 84.4407 -DE/DX = 0.0 ! ! A28 A(14,11,17) 73.278 -DE/DX = 0.0 ! ! A29 A(14,11,19) 67.9845 -DE/DX = 0.0 ! ! A30 A(16,11,17) 67.9835 -DE/DX = 0.0 ! ! A31 A(16,11,19) 52.2732 -DE/DX = 0.0 ! ! A32 A(2,14,11) 91.3525 -DE/DX = 0.0 ! ! A33 A(2,14,15) 121.1931 -DE/DX = 0.0 ! ! A34 A(2,14,16) 124.1527 -DE/DX = 0.0 ! ! A35 A(11,14,15) 113.325 -DE/DX = 0.0 ! ! A36 A(15,14,16) 111.78 -DE/DX = 0.0 ! ! A37 A(1,17,11) 91.3504 -DE/DX = 0.0 ! ! A38 A(1,17,18) 121.1949 -DE/DX = 0.0 ! ! A39 A(1,17,19) 124.1543 -DE/DX = 0.0 ! ! A40 A(11,17,18) 113.3199 -DE/DX = 0.0 ! ! A41 A(18,17,19) 111.7791 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.001 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 169.7376 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -169.7388 -DE/DX = 0.0 ! ! D4 D(17,1,2,14) -0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4538 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.5295 -DE/DX = 0.0 ! ! D7 D(17,1,6,5) 171.0222 -DE/DX = 0.0 ! ! D8 D(17,1,6,10) -9.9611 -DE/DX = 0.0 ! ! D9 D(2,1,17,11) 45.4507 -DE/DX = 0.0 ! ! D10 D(2,1,17,18) 163.952 -DE/DX = 0.0 ! ! D11 D(2,1,17,19) -36.8301 -DE/DX = 0.0 ! ! D12 D(6,1,17,11) -123.9294 -DE/DX = 0.0 ! ! D13 D(6,1,17,18) -5.428 -DE/DX = 0.0 ! ! D14 D(6,1,17,19) 153.7898 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.4521 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) 179.5289 -DE/DX = 0.0 ! ! D17 D(14,2,3,4) -171.0211 -DE/DX = 0.0 ! ! D18 D(14,2,3,7) 9.9599 -DE/DX = 0.0 ! ! D19 D(1,2,14,11) -45.4529 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) -163.9614 -DE/DX = 0.0 ! ! D21 D(1,2,14,16) 36.8296 -DE/DX = 0.0 ! ! D22 D(3,2,14,11) 123.928 -DE/DX = 0.0 ! ! D23 D(3,2,14,15) 5.4195 -DE/DX = 0.0 ! ! D24 D(3,2,14,16) -153.7895 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.4902 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) -178.8022 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) -179.533 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) 0.1747 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0003 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 179.7197 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) -179.7183 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.001 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4912 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.5344 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 178.8004 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.1741 -DE/DX = 0.0 ! ! D37 D(12,11,14,2) -58.5493 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 66.5053 -DE/DX = 0.0 ! ! D39 D(13,11,14,2) 153.6494 -DE/DX = 0.0 ! ! D40 D(13,11,14,15) -81.2959 -DE/DX = 0.0 ! ! D41 D(17,11,14,2) 50.4082 -DE/DX = 0.0 ! ! D42 D(17,11,14,15) 175.4628 -DE/DX = 0.0 ! ! D43 D(19,11,14,2) 77.1686 -DE/DX = 0.0 ! ! D44 D(19,11,14,15) -157.7767 -DE/DX = 0.0 ! ! D45 D(12,11,17,1) 58.5242 -DE/DX = 0.0 ! ! D46 D(12,11,17,18) -66.5296 -DE/DX = 0.0 ! ! D47 D(13,11,17,1) -153.6375 -DE/DX = 0.0 ! ! D48 D(13,11,17,18) 81.3087 -DE/DX = 0.0 ! ! D49 D(14,11,17,1) -50.4082 -DE/DX = 0.0 ! ! D50 D(14,11,17,18) -175.462 -DE/DX = 0.0 ! ! D51 D(16,11,17,1) -77.1697 -DE/DX = 0.0 ! ! D52 D(16,11,17,18) 157.7765 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675472 0.791278 0.575636 2 6 0 -0.638970 -0.660919 0.720385 3 6 0 -1.763313 -1.428309 0.200105 4 6 0 -2.828149 -0.819188 -0.375122 5 6 0 -2.864355 0.621205 -0.518704 6 6 0 -1.834004 1.384039 -0.080243 7 1 0 -1.718315 -2.511877 0.308358 8 1 0 -3.679198 -1.388252 -0.747906 9 1 0 -3.740809 1.062486 -0.992186 10 1 0 -1.843513 2.468540 -0.188089 11 16 0 1.815317 0.027478 -0.353058 12 8 0 1.435228 -0.118484 -1.717541 13 8 0 3.126354 0.115394 0.200218 14 6 0 0.516742 -1.277241 1.136505 15 1 0 0.660937 -2.344141 1.010028 16 1 0 1.195879 -0.863755 1.876080 17 6 0 0.446048 1.534300 0.856261 18 1 0 0.537694 2.561059 0.520974 19 1 0 1.141250 1.309183 1.659490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459850 0.000000 3 C 2.500198 1.457301 0.000000 4 C 2.851590 2.453098 1.354913 0.000000 5 C 2.453103 2.851583 2.435054 1.447985 0.000000 6 C 1.457306 2.500194 2.827171 2.435055 1.354912 7 H 3.474161 2.181925 1.089891 2.136369 3.437098 8 H 3.940113 3.453676 2.137976 1.089534 2.180463 9 H 3.453681 3.940105 3.396484 2.180462 1.089534 10 H 2.181926 3.474156 3.916957 3.437099 2.136369 11 S 2.765844 2.765808 3.902807 4.720076 4.720093 12 O 3.246750 3.246539 3.952680 4.524319 4.524463 13 O 3.879644 3.879549 5.127560 6.054798 6.054857 14 C 2.452493 1.374292 2.469477 3.699071 4.216116 15 H 3.435918 2.146365 2.715089 4.051894 4.853656 16 H 2.816424 2.177945 3.447381 4.611150 4.942226 17 C 1.374277 2.452491 3.753514 4.216109 3.699059 18 H 2.146365 3.435905 4.616562 4.853655 4.051901 19 H 2.177945 2.816453 4.249725 4.942241 4.611152 6 7 8 9 10 6 C 0.000000 7 H 3.916958 0.000000 8 H 3.396485 2.494652 0.000000 9 H 2.137975 4.307896 2.463653 0.000000 10 H 1.089891 5.006664 4.307897 2.494653 0.000000 11 S 3.902849 4.401403 5.687696 5.687729 4.401480 12 O 3.952999 4.447183 5.358158 5.358375 4.447702 13 O 5.127697 5.512265 7.033877 7.033970 5.512500 14 C 3.753518 2.684331 4.601004 5.303997 4.621280 15 H 4.616573 2.486225 4.779207 5.915178 5.556045 16 H 4.249703 3.696835 5.561185 6.025632 4.960129 17 C 2.469464 4.621278 5.303990 4.600992 2.684316 18 H 2.715104 5.556029 5.915174 4.779222 2.486257 19 H 3.447378 4.960159 6.025648 5.561182 3.696818 11 12 13 14 15 11 S 0.000000 12 O 1.423934 0.000000 13 O 1.425714 2.567568 0.000000 14 C 2.367993 3.214330 3.102603 0.000000 15 H 2.969036 3.604540 3.575386 1.084003 0.000000 16 H 2.479326 3.677884 2.737513 1.085896 1.796595 17 C 2.368092 3.214752 3.102858 2.826358 3.887432 18 H 2.969054 3.605061 3.575657 3.887398 4.931059 19 H 2.479412 3.678179 2.737745 2.711663 3.741561 16 17 18 19 16 H 0.000000 17 C 2.711632 0.000000 18 H 3.741506 1.083997 0.000000 19 H 2.184389 1.085893 1.796578 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 0.656093 0.730079 -0.645142 2 6 0 0.656014 -0.729771 -0.645391 3 6 0 1.801562 -1.413601 -0.059026 4 6 0 2.852787 -0.724156 0.446327 5 6 0 2.852867 0.723829 0.446583 6 6 0 1.801717 1.413571 -0.058518 7 1 0 1.783745 -2.503346 -0.059345 8 1 0 3.719503 -1.232113 0.868070 9 1 0 3.719647 1.231539 0.868492 10 1 0 1.784030 2.503318 -0.058470 11 16 0 -1.810783 0.000048 0.370469 12 8 0 -1.421760 -0.000608 1.740231 13 8 0 -3.125790 0.000028 -0.180365 14 6 0 -0.485250 -1.412898 -0.991125 15 1 0 -0.601736 -2.465303 -0.758879 16 1 0 -1.177587 -1.091721 -1.763579 17 6 0 -0.485072 1.413460 -0.990640 18 1 0 -0.601519 2.465756 -0.757912 19 1 0 -1.177457 1.092668 -1.763205 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052858 0.7011192 0.6546387 ********************************************************************** 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 -- -1.17909 -1.10952 -1.09179 -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 -0.55254 Alpha occ. eigenvalues -- -0.54160 -0.53718 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 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 0.28954 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948855 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948722 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172193 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125486 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125535 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172145 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844508 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849775 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849772 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844518 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.659637 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643901 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 6.672862 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412694 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834108 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824293 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.412565 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834125 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 0.824305 Mulliken charges: 1 1 C 0.051145 2 C 0.051278 3 C -0.172193 4 C -0.125486 5 C -0.125535 6 C -0.172145 7 H 0.155492 8 H 0.150225 9 H 0.150228 10 H 0.155482 11 S 1.340363 12 O -0.643901 13 O -0.672862 14 C -0.412694 15 H 0.165892 16 H 0.175707 17 C -0.412565 18 H 0.165875 19 H 0.175695 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051145 2 C 0.051278 3 C -0.016702 4 C 0.024739 5 C 0.024693 6 C -0.016663 11 S 1.340363 12 O -0.643901 13 O -0.672862 14 C -0.071095 17 C -0.070995 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2222 Y= 0.0020 Z= -1.9530 Tot= 3.7679 N-N= 3.377117780296D+02 E-N=-6.035224816154D+02 KE=-3.434124626849D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RPM6|ZDO|C8H8O2S1|RS5215|16-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-0.6754715675,0.7912784431,0.5 756362322|C,-0.6389696967,-0.6609192491,0.7203846903|C,-1.7633133339,- 1.4283091064,0.2001051709|C,-2.8281494742,-0.8191884876,-0.3751220296| C,-2.8643552017,0.6212047961,-0.5187037507|C,-1.834004398,1.3840394212 ,-0.0802432456|H,-1.7183149047,-2.5118771001,0.3083583943|H,-3.6791977 746,-1.3882517739,-0.7479059762|H,-3.740808681,1.0624858895,-0.9921860 485|H,-1.8435125533,2.4685395912,-0.1880885154|S,1.8153170353,0.027478 4645,-0.3530578043|O,1.435228244,-0.1184836701,-1.717541351|O,3.126354 214,0.1153938707,0.2002180388|C,0.5167417756,-1.2772413997,1.136505338 7|H,0.6609367994,-2.3441405381,1.0100277125|H,1.1958791631,-0.86375456 57,1.8760802245|C,0.4460475909,1.5343002686,0.8562605873|H,0.537694347 5,2.5610586601,0.5209739272|H,1.1412504156,1.3091834856,1.6594904045|| Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=5.290e-009|RMSF=4 .177e-006|Dipole=-1.2722286,0.0444651,0.7595641|PG=C01 [X(C8H8O2S1)]|| @ THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF RECKONING SHALL READ. -- OMAR KHAYYAM Job cpu time: 0 days 0 hours 2 minutes 23.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 16:19:15 2017. 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=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS berny pm6 opt try 1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6754715675,0.7912784431,0.5756362322 C,0,-0.6389696967,-0.6609192491,0.7203846903 C,0,-1.7633133339,-1.4283091064,0.2001051709 C,0,-2.8281494742,-0.8191884876,-0.3751220296 C,0,-2.8643552017,0.6212047961,-0.5187037507 C,0,-1.834004398,1.3840394212,-0.0802432456 H,0,-1.7183149047,-2.5118771001,0.3083583943 H,0,-3.6791977746,-1.3882517739,-0.7479059762 H,0,-3.740808681,1.0624858895,-0.9921860485 H,0,-1.8435125533,2.4685395912,-0.1880885154 S,0,1.8153170353,0.0274784645,-0.3530578043 O,0,1.435228244,-0.1184836701,-1.717541351 O,0,3.126354214,0.1153938707,0.2002180388 C,0,0.5167417756,-1.2772413997,1.1365053387 H,0,0.6609367994,-2.3441405381,1.0100277125 H,0,1.1958791631,-0.8637545657,1.8760802245 C,0,0.4460475909,1.5343002686,0.8562605873 H,0,0.5376943475,2.5610586601,0.5209739272 H,0,1.1412504156,1.3091834856,1.6594904045 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 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) 1.4239 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4257 calculate D2E/DX2 analytically ! ! R15 R(11,14) 2.368 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.4793 calculate D2E/DX2 analytically ! ! R17 R(11,17) 2.3681 calculate D2E/DX2 analytically ! ! R18 R(11,19) 2.4794 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) 1.084 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.0859 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9773 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 119.8135 calculate D2E/DX2 analytically ! ! A3 A(6,1,17) 121.3829 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.978 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 119.8125 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 121.3833 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4117 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 117.143 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 121.4378 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5943 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 121.6234 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 117.7816 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) 121.4119 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.1427 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.4379 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 128.5829 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 113.5731 calculate D2E/DX2 analytically ! ! A21 A(12,11,16) 139.2896 calculate D2E/DX2 analytically ! ! A22 A(12,11,17) 113.5928 calculate D2E/DX2 analytically ! ! A23 A(12,11,19) 139.3089 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 107.1061 calculate D2E/DX2 analytically ! ! A25 A(13,11,16) 84.4337 calculate D2E/DX2 analytically ! ! A26 A(13,11,17) 107.1152 calculate D2E/DX2 analytically ! ! A27 A(13,11,19) 84.4407 calculate D2E/DX2 analytically ! ! A28 A(14,11,17) 73.278 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 67.9845 calculate D2E/DX2 analytically ! ! A30 A(16,11,17) 67.9835 calculate D2E/DX2 analytically ! ! A31 A(16,11,19) 52.2732 calculate D2E/DX2 analytically ! ! A32 A(2,14,11) 91.3525 calculate D2E/DX2 analytically ! ! A33 A(2,14,15) 121.1931 calculate D2E/DX2 analytically ! ! A34 A(2,14,16) 124.1527 calculate D2E/DX2 analytically ! ! A35 A(11,14,15) 113.325 calculate D2E/DX2 analytically ! ! A36 A(15,14,16) 111.78 calculate D2E/DX2 analytically ! ! A37 A(1,17,11) 91.3504 calculate D2E/DX2 analytically ! ! A38 A(1,17,18) 121.1949 calculate D2E/DX2 analytically ! ! A39 A(1,17,19) 124.1543 calculate D2E/DX2 analytically ! ! A40 A(11,17,18) 113.3199 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 111.7791 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.001 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 169.7376 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) -169.7388 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,14) -0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.4538 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.5295 calculate D2E/DX2 analytically ! ! D7 D(17,1,6,5) 171.0222 calculate D2E/DX2 analytically ! ! D8 D(17,1,6,10) -9.9611 calculate D2E/DX2 analytically ! ! D9 D(2,1,17,11) 45.4507 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,18) 163.952 calculate D2E/DX2 analytically ! ! D11 D(2,1,17,19) -36.8301 calculate D2E/DX2 analytically ! ! D12 D(6,1,17,11) -123.9294 calculate D2E/DX2 analytically ! ! D13 D(6,1,17,18) -5.428 calculate D2E/DX2 analytically ! ! D14 D(6,1,17,19) 153.7898 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -1.4521 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) 179.5289 calculate D2E/DX2 analytically ! ! D17 D(14,2,3,4) -171.0211 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,7) 9.9599 calculate D2E/DX2 analytically ! ! D19 D(1,2,14,11) -45.4529 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,15) -163.9614 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,16) 36.8296 calculate D2E/DX2 analytically ! ! D22 D(3,2,14,11) 123.928 calculate D2E/DX2 analytically ! ! D23 D(3,2,14,15) 5.4195 calculate D2E/DX2 analytically ! ! D24 D(3,2,14,16) -153.7895 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.4902 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,8) -178.8022 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) -179.533 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,8) 0.1747 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0003 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) 179.7197 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) -179.7183 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) 0.001 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.4912 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.5344 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 178.8004 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.1741 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,2) -58.5493 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) 66.5053 calculate D2E/DX2 analytically ! ! D39 D(13,11,14,2) 153.6494 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,15) -81.2959 calculate D2E/DX2 analytically ! ! D41 D(17,11,14,2) 50.4082 calculate D2E/DX2 analytically ! ! D42 D(17,11,14,15) 175.4628 calculate D2E/DX2 analytically ! ! D43 D(19,11,14,2) 77.1686 calculate D2E/DX2 analytically ! ! D44 D(19,11,14,15) -157.7767 calculate D2E/DX2 analytically ! ! D45 D(12,11,17,1) 58.5242 calculate D2E/DX2 analytically ! ! D46 D(12,11,17,18) -66.5296 calculate D2E/DX2 analytically ! ! D47 D(13,11,17,1) -153.6375 calculate D2E/DX2 analytically ! ! D48 D(13,11,17,18) 81.3087 calculate D2E/DX2 analytically ! ! D49 D(14,11,17,1) -50.4082 calculate D2E/DX2 analytically ! ! D50 D(14,11,17,18) -175.462 calculate D2E/DX2 analytically ! ! D51 D(16,11,17,1) -77.1697 calculate D2E/DX2 analytically ! ! D52 D(16,11,17,18) 157.7765 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 -0.675472 0.791278 0.575636 2 6 0 -0.638970 -0.660919 0.720385 3 6 0 -1.763313 -1.428309 0.200105 4 6 0 -2.828149 -0.819188 -0.375122 5 6 0 -2.864355 0.621205 -0.518704 6 6 0 -1.834004 1.384039 -0.080243 7 1 0 -1.718315 -2.511877 0.308358 8 1 0 -3.679198 -1.388252 -0.747906 9 1 0 -3.740809 1.062486 -0.992186 10 1 0 -1.843513 2.468540 -0.188089 11 16 0 1.815317 0.027478 -0.353058 12 8 0 1.435228 -0.118484 -1.717541 13 8 0 3.126354 0.115394 0.200218 14 6 0 0.516742 -1.277241 1.136505 15 1 0 0.660937 -2.344141 1.010028 16 1 0 1.195879 -0.863755 1.876080 17 6 0 0.446048 1.534300 0.856261 18 1 0 0.537694 2.561059 0.520974 19 1 0 1.141250 1.309183 1.659490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459850 0.000000 3 C 2.500198 1.457301 0.000000 4 C 2.851590 2.453098 1.354913 0.000000 5 C 2.453103 2.851583 2.435054 1.447985 0.000000 6 C 1.457306 2.500194 2.827171 2.435055 1.354912 7 H 3.474161 2.181925 1.089891 2.136369 3.437098 8 H 3.940113 3.453676 2.137976 1.089534 2.180463 9 H 3.453681 3.940105 3.396484 2.180462 1.089534 10 H 2.181926 3.474156 3.916957 3.437099 2.136369 11 S 2.765844 2.765808 3.902807 4.720076 4.720093 12 O 3.246750 3.246539 3.952680 4.524319 4.524463 13 O 3.879644 3.879549 5.127560 6.054798 6.054857 14 C 2.452493 1.374292 2.469477 3.699071 4.216116 15 H 3.435918 2.146365 2.715089 4.051894 4.853656 16 H 2.816424 2.177945 3.447381 4.611150 4.942226 17 C 1.374277 2.452491 3.753514 4.216109 3.699059 18 H 2.146365 3.435905 4.616562 4.853655 4.051901 19 H 2.177945 2.816453 4.249725 4.942241 4.611152 6 7 8 9 10 6 C 0.000000 7 H 3.916958 0.000000 8 H 3.396485 2.494652 0.000000 9 H 2.137975 4.307896 2.463653 0.000000 10 H 1.089891 5.006664 4.307897 2.494653 0.000000 11 S 3.902849 4.401403 5.687696 5.687729 4.401480 12 O 3.952999 4.447183 5.358158 5.358375 4.447702 13 O 5.127697 5.512265 7.033877 7.033970 5.512500 14 C 3.753518 2.684331 4.601004 5.303997 4.621280 15 H 4.616573 2.486225 4.779207 5.915178 5.556045 16 H 4.249703 3.696835 5.561185 6.025632 4.960129 17 C 2.469464 4.621278 5.303990 4.600992 2.684316 18 H 2.715104 5.556029 5.915174 4.779222 2.486257 19 H 3.447378 4.960159 6.025648 5.561182 3.696818 11 12 13 14 15 11 S 0.000000 12 O 1.423934 0.000000 13 O 1.425714 2.567568 0.000000 14 C 2.367993 3.214330 3.102603 0.000000 15 H 2.969036 3.604540 3.575386 1.084003 0.000000 16 H 2.479326 3.677884 2.737513 1.085896 1.796595 17 C 2.368092 3.214752 3.102858 2.826358 3.887432 18 H 2.969054 3.605061 3.575657 3.887398 4.931059 19 H 2.479412 3.678179 2.737745 2.711663 3.741561 16 17 18 19 16 H 0.000000 17 C 2.711632 0.000000 18 H 3.741506 1.083997 0.000000 19 H 2.184389 1.085893 1.796578 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 0.656093 0.730079 -0.645142 2 6 0 0.656014 -0.729771 -0.645391 3 6 0 1.801562 -1.413601 -0.059026 4 6 0 2.852787 -0.724156 0.446327 5 6 0 2.852867 0.723829 0.446583 6 6 0 1.801717 1.413571 -0.058518 7 1 0 1.783745 -2.503346 -0.059345 8 1 0 3.719503 -1.232113 0.868070 9 1 0 3.719647 1.231539 0.868492 10 1 0 1.784030 2.503318 -0.058470 11 16 0 -1.810783 0.000048 0.370469 12 8 0 -1.421760 -0.000608 1.740231 13 8 0 -3.125790 0.000028 -0.180365 14 6 0 -0.485250 -1.412898 -0.991125 15 1 0 -0.601736 -2.465303 -0.758879 16 1 0 -1.177587 -1.091721 -1.763579 17 6 0 -0.485072 1.413460 -0.990640 18 1 0 -0.601519 2.465756 -0.757912 19 1 0 -1.177457 1.092668 -1.763205 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052858 0.7011192 0.6546387 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 337.7117780296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS berny pm6 opt try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400174100753E-02 A.U. after 2 cycles NFock= 1 Conv=0.58D-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=5.97D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.05D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.84D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.58D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-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=2.84D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.95D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.08D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.96D-09 Max=4.02D-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 -- -1.17909 -1.10952 -1.09179 -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 -0.55254 Alpha occ. eigenvalues -- -0.54160 -0.53718 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 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 0.28954 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948855 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948722 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172193 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125486 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125535 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172145 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844508 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849775 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849772 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844518 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.659637 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643901 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 6.672862 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412694 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834108 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824293 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.412565 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834125 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 0.824305 Mulliken charges: 1 1 C 0.051145 2 C 0.051278 3 C -0.172193 4 C -0.125486 5 C -0.125535 6 C -0.172145 7 H 0.155492 8 H 0.150225 9 H 0.150228 10 H 0.155482 11 S 1.340363 12 O -0.643901 13 O -0.672862 14 C -0.412694 15 H 0.165892 16 H 0.175707 17 C -0.412565 18 H 0.165875 19 H 0.175695 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051145 2 C 0.051278 3 C -0.016702 4 C 0.024739 5 C 0.024693 6 C -0.016663 11 S 1.340363 12 O -0.643901 13 O -0.672862 14 C -0.071095 17 C -0.070995 APT charges: 1 1 C -0.082153 2 C -0.081783 3 C -0.166534 4 C -0.161461 5 C -0.161633 6 C -0.166405 7 H 0.179010 8 H 0.190460 9 H 0.190466 10 H 0.179001 11 S 1.671515 12 O -0.792355 13 O -0.955822 14 C -0.264891 15 H 0.220295 16 H 0.123277 17 C -0.264514 18 H 0.220269 19 H 0.123250 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.082153 2 C -0.081783 3 C 0.012477 4 C 0.028999 5 C 0.028833 6 C 0.012596 11 S 1.671515 12 O -0.792355 13 O -0.955822 14 C 0.078681 17 C 0.079005 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2222 Y= 0.0020 Z= -1.9530 Tot= 3.7679 N-N= 3.377117780296D+02 E-N=-6.035224816181D+02 KE=-3.434124626891D+01 Exact polarizability: 160.781 -0.002 107.372 19.760 0.000 61.761 Approx polarizability: 131.068 -0.007 83.332 27.284 -0.003 56.605 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 --- -486.5592 -1.8822 -1.4296 -0.4156 -0.0181 0.8522 Low frequencies --- 1.5141 73.6334 77.7335 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2077907 77.6878752 29.4650424 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 -- -486.5592 73.6334 77.7335 Red. masses -- 5.9714 7.6310 6.2057 Frc consts -- 0.8329 0.0244 0.0221 IR Inten -- 10.2026 3.4687 1.5971 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 0.13 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 0.12 -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 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 0.42 0.00 13 8 -0.04 0.00 -0.03 -0.02 0.00 0.25 0.00 -0.16 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 0.27 0.20 -0.38 -0.05 -0.01 -0.17 -0.10 -0.08 0.10 19 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.04 4 5 6 A A A Frequencies -- 97.9565 149.9221 165.3608 Red. masses -- 6.5283 10.1537 4.0965 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4889 4.9910 16.5044 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 -0.12 0.00 -0.17 0.00 0.27 0.00 0.15 0.00 13 8 0.00 0.45 0.00 0.38 0.00 -0.25 0.00 0.11 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 -0.19 17 6 -0.09 -0.18 -0.04 -0.08 0.00 -0.04 -0.12 -0.05 0.25 18 1 -0.17 -0.18 -0.07 -0.06 0.00 -0.03 -0.14 -0.08 0.40 19 1 -0.01 -0.22 -0.10 -0.17 0.00 0.03 -0.11 0.07 0.19 7 8 9 A A A Frequencies -- 227.6266 241.4307 287.6766 Red. masses -- 5.2892 13.2146 3.8468 Frc consts -- 0.1615 0.4538 0.1876 IR Inten -- 5.2485 83.8033 24.9448 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 0.38 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 0.20 0.00 -0.04 0.00 -0.28 0.00 0.20 0.00 -0.08 13 8 0.16 0.00 -0.19 0.00 -0.27 0.00 0.01 0.00 -0.17 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 0.07 -0.11 -0.17 -0.17 0.30 0.11 0.11 0.33 19 1 -0.02 0.01 -0.03 0.02 -0.05 -0.03 -0.15 0.28 0.25 10 11 12 A A A Frequencies -- 366.2184 410.2196 442.5032 Red. masses -- 3.6325 2.5421 2.6364 Frc consts -- 0.2870 0.2520 0.3042 IR Inten -- 43.4785 0.5064 0.9948 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 0.08 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 -0.09 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 0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 -0.14 0.00 0.00 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 -0.27 -0.21 -0.21 -0.35 -0.06 -0.18 -0.21 -0.03 -0.03 19 1 0.05 -0.46 -0.06 0.06 -0.26 -0.14 -0.10 -0.13 0.04 13 14 15 A A A Frequencies -- 449.2677 486.3380 558.3625 Red. masses -- 2.9830 4.8319 6.7788 Frc consts -- 0.3547 0.6734 1.2452 IR Inten -- 47.1012 0.3611 1.1511 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 -0.01 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 0.01 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 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 8 0.02 0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.00 14 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 -0.14 -0.05 -0.08 15 1 0.05 -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 0.05 0.09 -0.30 -0.09 -0.19 0.00 -0.12 0.06 -0.10 19 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 -0.15 0.06 -0.08 16 17 18 A A A Frequencies -- 708.2478 729.4156 741.3033 Red. masses -- 3.1353 1.1332 1.0747 Frc consts -- 0.9266 0.3552 0.3480 IR Inten -- 0.0285 3.3446 0.0047 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 -0.01 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 0.01 0.00 0.03 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 -0.02 0.04 0.03 0.02 -0.02 -0.05 -0.02 0.01 0.04 15 1 0.02 0.06 0.17 -0.19 0.10 0.38 0.22 -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 -0.02 0.06 -0.17 -0.19 -0.10 0.38 -0.22 -0.13 0.45 19 1 0.16 -0.06 -0.12 0.27 0.15 -0.32 0.28 0.17 -0.34 19 20 21 A A A Frequencies -- 813.0153 820.6275 859.5223 Red. masses -- 1.2593 5.6167 2.7380 Frc consts -- 0.4904 2.2286 1.1918 IR Inten -- 73.9817 2.3844 6.3438 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 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 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 0.13 0.02 -0.11 0.06 -0.03 -0.09 0.53 -0.03 -0.04 19 1 -0.20 -0.04 0.20 0.22 -0.25 0.07 0.13 0.14 -0.07 22 23 24 A A A Frequencies -- 894.3102 944.5321 955.8887 Red. masses -- 1.4650 1.5138 1.6193 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1304 5.6562 7.1856 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 -0.03 -0.14 0.20 10 1 0.27 0.03 -0.48 -0.13 -0.06 0.15 0.05 0.08 0.11 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 -0.01 0.00 -0.03 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.02 0.00 0.01 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 0.11 -0.02 0.06 -0.31 0.05 -0.20 0.33 -0.06 0.21 19 1 -0.14 0.08 0.08 0.30 -0.39 -0.01 -0.30 0.39 0.01 25 26 27 A A A Frequencies -- 956.6665 976.2042 985.6469 Red. masses -- 1.6688 2.9045 1.6946 Frc consts -- 0.8999 1.6308 0.9700 IR Inten -- 21.3284 194.9102 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 0.03 0.00 0.09 0.07 0.00 0.20 0.00 0.00 0.00 13 8 -0.07 0.00 -0.04 -0.19 0.00 -0.09 0.00 0.00 0.00 14 6 -0.04 0.00 -0.02 -0.03 -0.05 0.06 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 -0.21 -0.16 0.25 0.06 -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 0.18 0.05 -0.07 0.02 0.15 -0.39 0.06 0.00 0.02 19 1 0.03 0.21 -0.16 0.25 -0.06 -0.17 -0.02 0.07 -0.03 28 29 30 A A A Frequencies -- 1025.1428 1049.1232 1103.5115 Red. masses -- 1.7310 1.1966 1.8017 Frc consts -- 1.0718 0.7760 1.2927 IR Inten -- 38.3479 2.1908 3.3096 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 -0.03 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 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.11 0.00 0.05 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 0.25 0.15 -0.36 -0.29 -0.11 0.31 0.04 -0.01 0.03 19 1 0.30 0.19 -0.35 -0.32 -0.22 0.38 -0.05 0.03 0.02 31 32 33 A A A Frequencies -- 1165.0149 1193.3608 1223.1921 Red. masses -- 1.3488 1.0583 17.7489 Frc consts -- 1.0786 0.8880 15.6463 IR Inten -- 11.2415 1.5620 220.8315 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 -0.15 0.00 -0.54 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 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 0.17 -0.03 0.06 -0.03 0.00 0.00 0.05 0.02 -0.02 19 1 -0.03 0.05 0.01 0.01 -0.04 0.01 0.13 0.13 -0.19 34 35 36 A A A Frequencies -- 1268.8121 1304.7030 1314.1224 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1973 IR Inten -- 0.0139 13.4105 56.0277 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 -0.07 0.01 0.00 -0.43 0.01 -0.28 -0.38 0.01 -0.26 19 1 0.05 -0.12 0.00 -0.15 0.39 -0.02 -0.19 0.45 0.00 37 38 39 A A A Frequencies -- 1354.7745 1381.9429 1449.3273 Red. masses -- 2.0053 1.9510 6.6484 Frc consts -- 2.1686 2.1953 8.2281 IR Inten -- 0.1100 1.9044 28.9119 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 -0.17 -0.04 -0.14 0.26 0.04 0.17 0.26 0.03 0.10 19 1 -0.10 0.31 0.02 0.01 -0.21 0.01 -0.02 0.07 -0.02 40 41 42 A A A Frequencies -- 1532.4148 1640.6228 1652.0091 Red. masses -- 7.0155 9.5787 9.8629 Frc consts -- 9.7064 15.1905 15.8591 IR Inten -- 73.3360 3.5653 2.3315 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 -0.06 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.17 -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 -0.31 0.19 -0.11 -0.13 0.07 -0.05 18 1 -0.09 0.12 0.06 0.06 0.17 0.06 0.01 0.07 0.03 19 1 -0.24 -0.21 0.14 -0.18 -0.11 -0.07 -0.08 -0.04 -0.04 43 44 45 A A A Frequencies -- 1729.2759 2698.7224 2702.1227 Red. masses -- 9.5877 1.0940 1.0952 Frc consts -- 16.8925 4.6943 4.7117 IR Inten -- 0.4879 17.2165 90.0642 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 0.02 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 0.42 -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 0.02 0.00 0.07 -0.36 -0.07 0.07 -0.38 -0.07 19 1 -0.01 0.00 0.02 -0.39 -0.15 -0.42 -0.38 -0.14 -0.42 46 47 48 A A A Frequencies -- 2744.0355 2748.4199 2753.7109 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4680 53.1595 58.9726 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 0.00 0.01 0.00 0.00 0.03 0.01 0.02 -0.16 -0.04 19 1 0.02 0.01 0.02 -0.03 -0.01 -0.03 0.08 0.04 0.09 49 50 51 A A A Frequencies -- 2761.0175 2761.6558 2770.5886 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7404 4.8336 4.7838 IR Inten -- 421.0939 249.3680 21.1315 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 0.06 -0.05 0.43 -0.25 0.21 0.16 -0.09 0.08 9 1 0.10 0.06 0.05 0.43 0.25 0.21 0.16 0.09 0.08 10 1 0.00 0.15 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 -0.03 -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 0.11 -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 -0.07 0.55 0.12 0.03 -0.23 -0.05 -0.06 0.52 0.12 19 1 -0.23 -0.11 -0.26 0.11 0.05 0.12 -0.23 -0.11 -0.26 ------------------- - 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 -- 899.992002574.086202756.85058 X 0.99977 -0.00001 0.02126 Y 0.00000 1.00000 0.00006 Z -0.02126 -0.00006 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): 2.00529 0.70112 0.65464 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.3 (Joules/Mol) 82.55384 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.94 111.84 140.94 215.70 237.92 (Kelvin) 327.50 347.36 413.90 526.91 590.21 636.66 646.40 699.73 803.36 1019.01 1049.47 1066.57 1169.75 1180.70 1236.66 1286.71 1358.97 1375.31 1376.43 1404.54 1418.12 1474.95 1509.45 1587.70 1676.19 1716.98 1759.90 1825.54 1877.17 1890.73 1949.22 1988.31 2085.26 2204.80 2360.49 2376.87 2488.04 3882.85 3887.75 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141998 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095060 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099061 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.778 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 29.277 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.495 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 1.792 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 1.363 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 0.188654D-43 -43.724333 -100.678998 Total V=0 0.613736D+17 16.787981 38.655756 Vib (Bot) 0.243595D-57 -57.613331 -132.659598 Vib (Bot) 1 0.279953D+01 0.447085 1.029451 Vib (Bot) 2 0.265027D+01 0.423291 0.974662 Vib (Bot) 3 0.209591D+01 0.321373 0.739988 Vib (Bot) 4 0.135253D+01 0.131146 0.301974 Vib (Bot) 5 0.122053D+01 0.086547 0.199282 Vib (Bot) 6 0.866164D+00 -0.062400 -0.143681 Vib (Bot) 7 0.811631D+00 -0.090641 -0.208709 Vib (Bot) 8 0.665590D+00 -0.176793 -0.407081 Vib (Bot) 9 0.498411D+00 -0.302412 -0.696329 Vib (Bot) 10 0.431216D+00 -0.365305 -0.841147 Vib (Bot) 11 0.389887D+00 -0.409061 -0.941898 Vib (Bot) 12 0.381931D+00 -0.418015 -0.962516 Vib (Bot) 13 0.342015D+00 -0.465954 -1.072900 Vib (Bot) 14 0.278798D+00 -0.554711 -1.277269 Vib (V=0) 0.792471D+03 2.898983 6.675156 Vib (V=0) 1 0.334383D+01 0.524244 1.207116 Vib (V=0) 2 0.319702D+01 0.504746 1.162221 Vib (V=0) 3 0.265473D+01 0.424020 0.976341 Vib (V=0) 4 0.194199D+01 0.288246 0.663712 Vib (V=0) 5 0.181897D+01 0.259826 0.598271 Vib (V=0) 6 0.150012D+01 0.176126 0.405545 Vib (V=0) 7 0.145328D+01 0.162350 0.373824 Vib (V=0) 8 0.133247D+01 0.124658 0.287036 Vib (V=0) 9 0.120598D+01 0.081342 0.187296 Vib (V=0) 10 0.116026D+01 0.064556 0.148647 Vib (V=0) 11 0.113404D+01 0.054630 0.125790 Vib (V=0) 12 0.112918D+01 0.052764 0.121494 Vib (V=0) 13 0.110578D+01 0.043670 0.100555 Vib (V=0) 14 0.107248D+01 0.030387 0.069970 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904657D+06 5.956484 13.715311 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001154 0.000001970 0.000000929 2 6 0.000014207 -0.000004426 0.000009984 3 6 -0.000002908 0.000000066 -0.000005021 4 6 0.000002833 -0.000002885 0.000001042 5 6 0.000000861 0.000003618 0.000000505 6 6 -0.000001787 -0.000001381 -0.000002293 7 1 -0.000000398 0.000000177 0.000001241 8 1 -0.000000324 -0.000000027 0.000000193 9 1 0.000000272 -0.000000122 -0.000000204 10 1 -0.000000340 0.000000106 0.000000312 11 16 0.000006862 -0.000012536 -0.000005511 12 8 -0.000000530 0.000005521 -0.000000756 13 8 -0.000000936 0.000004420 0.000001100 14 6 -0.000014482 0.000001849 0.000003674 15 1 0.000000412 0.000000813 -0.000000882 16 1 -0.000000957 -0.000003009 -0.000002125 17 6 0.000000314 0.000003191 -0.000000773 18 1 -0.000004122 0.000004179 0.000001543 19 1 -0.000000130 -0.000001526 -0.000002957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014482 RMS 0.000004176 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011440 RMS 0.000001920 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 0.00667 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 Eigenvalues --- 0.01806 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03590 Eigenvalues --- 0.03694 0.04569 0.06616 0.07903 0.10307 Eigenvalues --- 0.10514 0.10922 0.11042 0.11049 0.11630 Eigenvalues --- 0.14792 0.14917 0.15918 0.22737 0.23390 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35679 0.38932 0.42780 Eigenvalues --- 0.49749 0.52278 0.55778 0.59525 0.63730 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R15 R17 D21 D11 D24 1 0.52913 0.52913 -0.29145 0.29143 -0.24289 D14 R18 R16 A28 R5 1 0.24288 0.11454 0.11450 -0.10810 -0.09881 Angle between quadratic step and forces= 67.22 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008769 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75872 0.00000 0.00000 -0.00002 -0.00002 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59701 0.00000 0.00000 0.00002 0.00002 2.59703 R4 2.75390 0.00000 0.00000 0.00001 0.00001 2.75391 R5 2.59704 -0.00001 0.00000 -0.00001 -0.00001 2.59703 R6 2.56042 0.00000 0.00000 0.00000 0.00000 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 2.69085 0.00000 0.00000 0.00000 0.00000 2.69085 R14 2.69421 0.00000 0.00000 0.00000 0.00000 2.69421 R15 4.47486 0.00000 0.00000 -0.00002 -0.00002 4.47484 R16 4.68525 0.00000 0.00000 0.00002 0.00002 4.68526 R17 4.47505 0.00000 0.00000 -0.00021 -0.00021 4.47484 R18 4.68541 0.00000 0.00000 -0.00014 -0.00014 4.68526 R19 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R20 2.05205 0.00000 0.00000 -0.00001 -0.00001 2.05203 R21 2.04846 0.00000 0.00000 0.00001 0.00001 2.04847 R22 2.05204 0.00000 0.00000 -0.00001 -0.00001 2.05203 A1 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09114 0.00000 0.00000 0.00001 0.00001 2.09115 A3 2.11853 0.00000 0.00000 -0.00002 -0.00002 2.11851 A4 2.05910 0.00000 0.00000 -0.00001 -0.00001 2.05910 A5 2.09112 0.00000 0.00000 0.00002 0.00002 2.09115 A6 2.11854 0.00000 0.00000 -0.00002 -0.00002 2.11851 A7 2.11903 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 2.05567 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 0.00001 0.00001 2.11904 A17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.24419 0.00000 0.00000 -0.00001 -0.00001 2.24419 A20 1.98222 0.00000 0.00000 0.00019 0.00019 1.98242 A21 2.43106 0.00000 0.00000 0.00019 0.00019 2.43125 A22 1.98257 0.00000 0.00000 -0.00015 -0.00015 1.98242 A23 2.43140 0.00000 0.00000 -0.00015 -0.00015 2.43125 A24 1.86935 0.00000 0.00000 0.00005 0.00005 1.86940 A25 1.47365 0.00000 0.00000 0.00001 0.00001 1.47366 A26 1.86951 0.00000 0.00000 -0.00011 -0.00011 1.86940 A27 1.47377 0.00000 0.00000 -0.00011 -0.00011 1.47366 A28 1.27894 0.00000 0.00000 0.00005 0.00005 1.27900 A29 1.18655 0.00000 0.00000 0.00007 0.00007 1.18662 A30 1.18654 0.00000 0.00000 0.00008 0.00008 1.18662 A31 0.91234 0.00000 0.00000 0.00009 0.00009 0.91243 A32 1.59440 0.00000 0.00000 0.00000 0.00000 1.59440 A33 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A34 2.16687 0.00000 0.00000 0.00002 0.00002 2.16689 A35 1.97789 0.00000 0.00000 -0.00001 -0.00001 1.97789 A36 1.95093 0.00000 0.00000 -0.00001 -0.00001 1.95092 A37 1.59437 0.00000 0.00000 0.00004 0.00004 1.59440 A38 2.11525 0.00000 0.00000 -0.00004 -0.00004 2.11521 A39 2.16690 0.00000 0.00000 -0.00001 -0.00001 2.16689 A40 1.97780 0.00000 0.00000 0.00008 0.00008 1.97789 A41 1.95091 0.00000 0.00000 0.00000 0.00000 1.95092 D1 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D2 2.96248 0.00000 0.00000 -0.00004 -0.00004 2.96244 D3 -2.96250 0.00000 0.00000 0.00006 0.00006 -2.96244 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.02537 0.00000 0.00000 -0.00003 -0.00003 0.02534 D6 -3.13338 0.00000 0.00000 -0.00003 -0.00003 -3.13341 D7 2.98490 0.00000 0.00000 -0.00007 -0.00007 2.98483 D8 -0.17385 0.00000 0.00000 -0.00006 -0.00006 -0.17392 D9 0.79326 0.00000 0.00000 -0.00004 -0.00004 0.79322 D10 2.86150 0.00000 0.00000 0.00007 0.00007 2.86157 D11 -0.64281 0.00000 0.00000 -0.00010 -0.00010 -0.64290 D12 -2.16298 0.00000 0.00000 0.00000 0.00000 -2.16298 D13 -0.09474 0.00000 0.00000 0.00011 0.00011 -0.09463 D14 2.68414 0.00000 0.00000 -0.00006 -0.00006 2.68408 D15 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D16 3.13337 0.00000 0.00000 0.00003 0.00003 3.13341 D17 -2.98488 0.00000 0.00000 0.00005 0.00005 -2.98483 D18 0.17383 0.00000 0.00000 0.00009 0.00009 0.17392 D19 -0.79330 0.00000 0.00000 0.00008 0.00008 -0.79322 D20 -2.86167 0.00000 0.00000 0.00009 0.00009 -2.86157 D21 0.64280 0.00000 0.00000 0.00011 0.00011 0.64290 D22 2.16295 0.00000 0.00000 0.00003 0.00003 2.16298 D23 0.09459 0.00000 0.00000 0.00004 0.00004 0.09463 D24 -2.68413 0.00000 0.00000 0.00005 0.00005 -2.68408 D25 0.02601 0.00000 0.00000 -0.00001 -0.00001 0.02600 D26 -3.12069 0.00000 0.00000 0.00001 0.00001 -3.12068 D27 -3.13344 0.00000 0.00000 -0.00004 -0.00004 -3.13348 D28 0.00305 0.00000 0.00000 -0.00003 -0.00003 0.00302 D29 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D30 3.13670 0.00000 0.00000 0.00000 0.00000 3.13670 D31 -3.13668 0.00000 0.00000 -0.00002 -0.00002 -3.13670 D32 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D33 -0.02603 0.00000 0.00000 0.00002 0.00002 -0.02600 D34 3.13347 0.00000 0.00000 0.00002 0.00002 3.13348 D35 3.12066 0.00000 0.00000 0.00002 0.00002 3.12068 D36 -0.00304 0.00000 0.00000 0.00002 0.00002 -0.00302 D37 -1.02188 0.00000 0.00000 0.00012 0.00012 -1.02176 D38 1.16074 0.00000 0.00000 0.00011 0.00011 1.16084 D39 2.68169 0.00000 0.00000 -0.00017 -0.00017 2.68151 D40 -1.41888 0.00000 0.00000 -0.00019 -0.00019 -1.41907 D41 0.87979 0.00000 0.00000 -0.00006 -0.00006 0.87973 D42 3.06240 0.00000 0.00000 -0.00007 -0.00007 3.06233 D43 1.34685 0.00000 0.00000 -0.00005 -0.00005 1.34680 D44 -2.75372 0.00000 0.00000 -0.00006 -0.00006 -2.75379 D45 1.02144 0.00000 0.00000 0.00032 0.00032 1.02176 D46 -1.16116 0.00000 0.00000 0.00032 0.00032 -1.16084 D47 -2.68148 0.00000 0.00000 -0.00003 -0.00003 -2.68151 D48 1.41910 0.00000 0.00000 -0.00003 -0.00003 1.41907 D49 -0.87979 0.00000 0.00000 0.00006 0.00006 -0.87973 D50 -3.06239 0.00000 0.00000 0.00006 0.00006 -3.06233 D51 -1.34686 0.00000 0.00000 0.00007 0.00007 -1.34680 D52 2.75372 0.00000 0.00000 0.00007 0.00007 2.75379 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000611 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-3.256238D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -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) 1.4239 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4257 -DE/DX = 0.0 ! ! R15 R(11,14) 2.368 -DE/DX = 0.0 ! ! R16 R(11,16) 2.4793 -DE/DX = 0.0 ! ! R17 R(11,17) 2.3681 -DE/DX = 0.0 ! ! R18 R(11,19) 2.4794 -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) 1.084 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9773 -DE/DX = 0.0 ! ! A2 A(2,1,17) 119.8135 -DE/DX = 0.0 ! ! A3 A(6,1,17) 121.3829 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.978 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.8125 -DE/DX = 0.0 ! ! A6 A(3,2,14) 121.3833 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4117 -DE/DX = 0.0 ! ! A8 A(2,3,7) 117.143 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.4378 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5943 -DE/DX = 0.0 ! ! A11 A(3,4,8) 121.6234 -DE/DX = 0.0 ! ! A12 A(5,4,8) 117.7816 -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) 121.4119 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.1427 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.4379 -DE/DX = 0.0 ! ! A19 A(12,11,13) 128.5829 -DE/DX = 0.0 ! ! A20 A(12,11,14) 113.5731 -DE/DX = 0.0 ! ! A21 A(12,11,16) 139.2896 -DE/DX = 0.0 ! ! A22 A(12,11,17) 113.5928 -DE/DX = 0.0 ! ! A23 A(12,11,19) 139.3089 -DE/DX = 0.0 ! ! A24 A(13,11,14) 107.1061 -DE/DX = 0.0 ! ! A25 A(13,11,16) 84.4337 -DE/DX = 0.0 ! ! A26 A(13,11,17) 107.1152 -DE/DX = 0.0 ! ! A27 A(13,11,19) 84.4407 -DE/DX = 0.0 ! ! A28 A(14,11,17) 73.278 -DE/DX = 0.0 ! ! A29 A(14,11,19) 67.9845 -DE/DX = 0.0 ! ! A30 A(16,11,17) 67.9835 -DE/DX = 0.0 ! ! A31 A(16,11,19) 52.2732 -DE/DX = 0.0 ! ! A32 A(2,14,11) 91.3525 -DE/DX = 0.0 ! ! A33 A(2,14,15) 121.1931 -DE/DX = 0.0 ! ! A34 A(2,14,16) 124.1527 -DE/DX = 0.0 ! ! A35 A(11,14,15) 113.325 -DE/DX = 0.0 ! ! A36 A(15,14,16) 111.78 -DE/DX = 0.0 ! ! A37 A(1,17,11) 91.3504 -DE/DX = 0.0 ! ! A38 A(1,17,18) 121.1949 -DE/DX = 0.0 ! ! A39 A(1,17,19) 124.1543 -DE/DX = 0.0 ! ! A40 A(11,17,18) 113.3199 -DE/DX = 0.0 ! ! A41 A(18,17,19) 111.7791 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.001 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 169.7376 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -169.7388 -DE/DX = 0.0 ! ! D4 D(17,1,2,14) -0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4538 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.5295 -DE/DX = 0.0 ! ! D7 D(17,1,6,5) 171.0222 -DE/DX = 0.0 ! ! D8 D(17,1,6,10) -9.9611 -DE/DX = 0.0 ! ! D9 D(2,1,17,11) 45.4507 -DE/DX = 0.0 ! ! D10 D(2,1,17,18) 163.952 -DE/DX = 0.0 ! ! D11 D(2,1,17,19) -36.8301 -DE/DX = 0.0 ! ! D12 D(6,1,17,11) -123.9294 -DE/DX = 0.0 ! ! D13 D(6,1,17,18) -5.428 -DE/DX = 0.0 ! ! D14 D(6,1,17,19) 153.7898 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.4521 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) 179.5289 -DE/DX = 0.0 ! ! D17 D(14,2,3,4) -171.0211 -DE/DX = 0.0 ! ! D18 D(14,2,3,7) 9.9599 -DE/DX = 0.0 ! ! D19 D(1,2,14,11) -45.4529 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) -163.9614 -DE/DX = 0.0 ! ! D21 D(1,2,14,16) 36.8296 -DE/DX = 0.0 ! ! D22 D(3,2,14,11) 123.928 -DE/DX = 0.0 ! ! D23 D(3,2,14,15) 5.4195 -DE/DX = 0.0 ! ! D24 D(3,2,14,16) -153.7895 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.4902 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) -178.8022 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) -179.533 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) 0.1747 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0003 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 179.7197 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) -179.7183 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.001 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4912 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.5344 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 178.8004 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.1741 -DE/DX = 0.0 ! ! D37 D(12,11,14,2) -58.5493 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 66.5053 -DE/DX = 0.0 ! ! D39 D(13,11,14,2) 153.6494 -DE/DX = 0.0 ! ! D40 D(13,11,14,15) -81.2959 -DE/DX = 0.0 ! ! D41 D(17,11,14,2) 50.4082 -DE/DX = 0.0 ! ! D42 D(17,11,14,15) 175.4628 -DE/DX = 0.0 ! ! D43 D(19,11,14,2) 77.1686 -DE/DX = 0.0 ! ! D44 D(19,11,14,15) -157.7767 -DE/DX = 0.0 ! ! D45 D(12,11,17,1) 58.5242 -DE/DX = 0.0 ! ! D46 D(12,11,17,18) -66.5296 -DE/DX = 0.0 ! ! D47 D(13,11,17,1) -153.6375 -DE/DX = 0.0 ! ! D48 D(13,11,17,18) 81.3087 -DE/DX = 0.0 ! ! D49 D(14,11,17,1) -50.4082 -DE/DX = 0.0 ! ! D50 D(14,11,17,18) -175.462 -DE/DX = 0.0 ! ! D51 D(16,11,17,1) -77.1697 -DE/DX = 0.0 ! ! D52 D(16,11,17,18) 157.7765 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RPM6|ZDO|C8H8O2S1|RS5215|16-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.6754715675,0.7912784431,0.5756362322|C,-0 .6389696967,-0.6609192491,0.7203846903|C,-1.7633133339,-1.4283091064,0 .2001051709|C,-2.8281494742,-0.8191884876,-0.3751220296|C,-2.864355201 7,0.6212047961,-0.5187037507|C,-1.834004398,1.3840394212,-0.0802432456 |H,-1.7183149047,-2.5118771001,0.3083583943|H,-3.6791977746,-1.3882517 739,-0.7479059762|H,-3.740808681,1.0624858895,-0.9921860485|H,-1.84351 25533,2.4685395912,-0.1880885154|S,1.8153170353,0.0274784645,-0.353057 8043|O,1.435228244,-0.1184836701,-1.717541351|O,3.126354214,0.11539387 07,0.2002180388|C,0.5167417756,-1.2772413997,1.1365053387|H,0.66093679 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 16:20:04 2017.