Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7096. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercis e 3\alternate diels alder endo guess TS PM6.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-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; --------------------------------------- alternate diels alder endo guess TS PM6 --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.71363 1.56425 -0.05329 C -1.55723 0.36568 0.19344 C -1.05165 -0.90942 -0.38325 C 0.16205 -0.79517 -1.216 C 0.54626 0.41091 -1.75062 C 0.09556 1.63033 -1.16368 H -0.924 2.44889 0.55032 H 0.58053 -1.728 -1.59758 H 1.28855 0.45801 -2.54991 H 0.5098 2.57281 -1.50866 C -1.64906 -2.09453 -0.18446 H -2.54236 -2.22228 0.40788 H -1.29173 -3.01938 -0.61095 C -2.7067 0.47083 0.87507 H -3.37185 -0.36131 1.05756 H -3.06512 1.39895 1.29701 S 1.40926 -0.36481 0.78881 O 2.76221 -0.52437 0.3724 O 0.67709 0.82836 1.18137 Add virtual bond connecting atoms O19 and C1 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4863 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3755 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0914 calculate D2E/DX2 analytically ! ! R4 R(1,19) 2.0 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.488 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.3405 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4763 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.342 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3741 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0913 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4264 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.0918 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0858 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0794 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0793 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0808 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0807 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4245 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4539 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4398 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.8995 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 89.7415 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 121.3919 calculate D2E/DX2 analytically ! ! A5 A(6,1,19) 96.139 calculate D2E/DX2 analytically ! ! A6 A(7,1,19) 95.2128 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.7123 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 120.5211 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 123.755 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.571 calculate D2E/DX2 analytically ! ! A11 A(2,3,11) 123.2366 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 121.1894 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 121.1483 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 116.5085 calculate D2E/DX2 analytically ! ! A15 A(5,4,8) 120.4666 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.1279 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 120.8495 calculate D2E/DX2 analytically ! ! A18 A(6,5,9) 118.6318 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 118.488 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 121.508 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 119.3926 calculate D2E/DX2 analytically ! ! A22 A(3,11,12) 123.6563 calculate D2E/DX2 analytically ! ! A23 A(3,11,13) 123.4226 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 112.9174 calculate D2E/DX2 analytically ! ! A25 A(2,14,15) 123.5855 calculate D2E/DX2 analytically ! ! A26 A(2,14,16) 123.3863 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 113.0281 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 130.4755 calculate D2E/DX2 analytically ! ! A29 A(1,19,17) 119.0422 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 27.1218 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) -151.6849 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -165.5661 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,14) 15.6272 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) -69.8505 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,14) 111.3428 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -25.5969 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 163.4239 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 167.6685 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) -3.3107 calculate D2E/DX2 analytically ! ! D11 D(19,1,6,5) 67.7247 calculate D2E/DX2 analytically ! ! D12 D(19,1,6,10) -103.2545 calculate D2E/DX2 analytically ! ! D13 D(2,1,19,17) 67.8971 calculate D2E/DX2 analytically ! ! D14 D(6,1,19,17) -52.705 calculate D2E/DX2 analytically ! ! D15 D(7,1,19,17) -175.1088 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -4.7771 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,11) 175.843 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,4) 173.9866 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,11) -5.3934 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,15) 178.1252 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,16) -1.7081 calculate D2E/DX2 analytically ! ! D22 D(3,2,14,15) -0.5816 calculate D2E/DX2 analytically ! ! D23 D(3,2,14,16) 179.585 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) -19.0696 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,8) 176.4583 calculate D2E/DX2 analytically ! ! D26 D(11,3,4,5) 160.3242 calculate D2E/DX2 analytically ! ! D27 D(11,3,4,8) -4.1479 calculate D2E/DX2 analytically ! ! D28 D(2,3,11,12) -0.0137 calculate D2E/DX2 analytically ! ! D29 D(2,3,11,13) 179.2398 calculate D2E/DX2 analytically ! ! D30 D(4,3,11,12) -179.3599 calculate D2E/DX2 analytically ! ! D31 D(4,3,11,13) -0.1064 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,6) 22.2022 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,9) -165.0711 calculate D2E/DX2 analytically ! ! D34 D(8,4,5,6) -173.935 calculate D2E/DX2 analytically ! ! D35 D(8,4,5,9) -1.2084 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) 0.6269 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,10) 171.8014 calculate D2E/DX2 analytically ! ! D38 D(9,5,6,1) -172.2597 calculate D2E/DX2 analytically ! ! D39 D(9,5,6,10) -1.0852 calculate D2E/DX2 analytically ! ! D40 D(18,17,19,1) 108.0496 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 -0.713633 1.564246 -0.053286 2 6 0 -1.557229 0.365683 0.193440 3 6 0 -1.051647 -0.909415 -0.383247 4 6 0 0.162054 -0.795167 -1.216003 5 6 0 0.546256 0.410914 -1.750618 6 6 0 0.095562 1.630325 -1.163677 7 1 0 -0.924003 2.448893 0.550317 8 1 0 0.580534 -1.728003 -1.597576 9 1 0 1.288552 0.458006 -2.549910 10 1 0 0.509795 2.572810 -1.508660 11 6 0 -1.649058 -2.094526 -0.184461 12 1 0 -2.542361 -2.222275 0.407878 13 1 0 -1.291734 -3.019379 -0.610951 14 6 0 -2.706703 0.470825 0.875068 15 1 0 -3.371852 -0.361305 1.057563 16 1 0 -3.065119 1.398949 1.297014 17 16 0 1.409260 -0.364810 0.788808 18 8 0 2.762210 -0.524368 0.372397 19 8 0 0.677091 0.828364 1.181366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486298 0.000000 3 C 2.518358 1.487970 0.000000 4 C 2.772286 2.507994 1.476349 0.000000 5 C 2.407993 2.864622 2.483197 1.374065 0.000000 6 C 1.375548 2.484513 2.894035 2.426967 1.426390 7 H 1.091418 2.206377 3.487989 3.850108 3.407245 8 H 3.859871 3.487304 2.192874 1.091287 2.144659 9 H 3.386096 3.953854 3.469986 2.149127 1.091828 10 H 2.152229 3.470035 3.978762 3.398506 2.175699 11 C 3.778735 2.490757 1.341978 2.456123 3.680962 12 H 4.230208 2.777408 2.138155 3.462295 4.596993 13 H 4.653473 3.489438 2.135753 2.725198 4.055115 14 C 2.455553 1.340508 2.495522 3.768963 4.180856 15 H 3.465236 2.137306 2.785625 4.224433 4.881985 16 H 2.716638 2.135239 3.493693 4.641556 4.827660 17 S 2.989491 3.112578 2.779635 2.399999 2.791990 18 O 4.077376 4.413816 3.907015 3.058947 3.208177 19 O 2.000000 2.486415 2.907993 2.940832 2.964441 6 7 8 9 10 6 C 0.000000 7 H 2.155769 0.000000 8 H 3.420794 4.931890 0.000000 9 H 2.172372 4.297725 2.487341 0.000000 10 H 1.085763 2.512075 4.302314 2.482551 0.000000 11 C 4.228129 4.659212 2.665017 4.554154 5.310195 12 H 4.926556 4.945623 3.744145 5.532478 5.998468 13 H 4.883630 5.602300 2.479207 4.744433 5.943397 14 C 3.654259 2.682580 4.664198 5.262385 4.521765 15 H 4.574217 3.761180 4.953684 5.950168 5.501065 16 H 4.012286 2.498863 5.607786 5.885461 4.693588 17 S 3.085217 3.663048 2.870524 3.440732 3.836275 18 O 3.756759 4.739209 3.176357 3.417105 4.266645 19 O 2.545691 2.363861 3.777149 3.799141 3.210501 11 12 13 14 15 11 C 0.000000 12 H 1.079433 0.000000 13 H 1.079318 1.799293 0.000000 14 C 2.970226 2.738259 4.048693 0.000000 15 H 2.741295 2.138540 3.765128 1.080818 0.000000 16 H 4.050230 3.765249 5.129020 1.080701 1.802752 17 S 3.645885 4.382989 4.037503 4.200819 4.788661 18 O 4.715376 5.569795 4.860711 5.581406 6.174363 19 O 3.977403 4.502172 4.679081 3.416389 4.221916 16 17 18 19 16 H 0.000000 17 S 4.836237 0.000000 18 O 6.205790 1.424546 0.000000 19 O 3.787226 1.453904 2.613816 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 -0.713633 -1.564246 0.053286 2 6 0 -1.557229 -0.365683 -0.193440 3 6 0 -1.051647 0.909415 0.383247 4 6 0 0.162054 0.795167 1.216003 5 6 0 0.546256 -0.410914 1.750618 6 6 0 0.095562 -1.630325 1.163677 7 1 0 -0.924003 -2.448893 -0.550317 8 1 0 0.580534 1.728003 1.597576 9 1 0 1.288552 -0.458006 2.549910 10 1 0 0.509795 -2.572810 1.508660 11 6 0 -1.649058 2.094526 0.184461 12 1 0 -2.542361 2.222275 -0.407878 13 1 0 -1.291734 3.019379 0.610951 14 6 0 -2.706703 -0.470825 -0.875068 15 1 0 -3.371852 0.361305 -1.057563 16 1 0 -3.065119 -1.398949 -1.297014 17 16 0 1.409260 0.364810 -0.788808 18 8 0 2.762210 0.524368 -0.372397 19 8 0 0.677091 -0.828364 -1.181366 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5275603 0.9360633 0.8595822 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 347.0071632138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.560719111996E-02 A.U. after 20 cycles NFock= 19 Conv=0.83D-08 -V/T= 1.0002 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=1.41D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=9.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.92D-04 Max=3.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.27D-05 Max=8.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.55D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.84D-06 Max=8.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.99D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.05D-07 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.32D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.23D-09 Max=4.23D-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 -- -1.17487 -1.10992 -1.07829 -1.01733 -0.99411 Alpha occ. eigenvalues -- -0.90301 -0.84708 -0.77306 -0.74602 -0.71983 Alpha occ. eigenvalues -- -0.63452 -0.61016 -0.60112 -0.58306 -0.54690 Alpha occ. eigenvalues -- -0.54323 -0.52805 -0.52364 -0.51336 -0.49291 Alpha occ. eigenvalues -- -0.47590 -0.45552 -0.44320 -0.43649 -0.42836 Alpha occ. eigenvalues -- -0.40419 -0.37721 -0.34932 -0.31586 Alpha virt. eigenvalues -- -0.03160 -0.01534 0.01489 0.02680 0.04641 Alpha virt. eigenvalues -- 0.08239 0.10007 0.13376 0.13574 0.14963 Alpha virt. eigenvalues -- 0.16390 0.17485 0.18791 0.19490 0.20419 Alpha virt. eigenvalues -- 0.20973 0.21133 0.21308 0.21736 0.22112 Alpha virt. eigenvalues -- 0.22265 0.22739 0.23436 0.27821 0.28812 Alpha virt. eigenvalues -- 0.29314 0.29944 0.33022 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.919651 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.995061 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909106 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.318333 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.019498 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.328161 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.853467 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.831461 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853117 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.831042 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.396362 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838338 13 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839400 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.334268 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840611 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841642 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.820629 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.615330 19 O 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 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.614526 Mulliken charges: 1 1 C 0.080349 2 C 0.004939 3 C 0.090894 4 C -0.318333 5 C -0.019498 6 C -0.328161 7 H 0.146533 8 H 0.168539 9 H 0.146883 10 H 0.168958 11 C -0.396362 12 H 0.161662 13 H 0.160600 14 C -0.334268 15 H 0.159389 16 H 0.158358 17 S 1.179371 18 O -0.615330 19 O -0.614526 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226883 2 C 0.004939 3 C 0.090894 4 C -0.149794 5 C 0.127385 6 C -0.159202 11 C -0.074099 14 C -0.016520 17 S 1.179371 18 O -0.615330 19 O -0.614526 APT charges: 1 1 C 0.080349 2 C 0.004939 3 C 0.090894 4 C -0.318333 5 C -0.019498 6 C -0.328161 7 H 0.146533 8 H 0.168539 9 H 0.146883 10 H 0.168958 11 C -0.396362 12 H 0.161662 13 H 0.160600 14 C -0.334268 15 H 0.159389 16 H 0.158358 17 S 1.179371 18 O -0.615330 19 O -0.614526 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.226883 2 C 0.004939 3 C 0.090894 4 C -0.149794 5 C 0.127385 6 C -0.159202 11 C -0.074099 14 C -0.016520 17 S 1.179371 18 O -0.615330 19 O -0.614526 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1495 Y= 0.4104 Z= 0.0028 Tot= 2.1883 N-N= 3.470071632138D+02 E-N=-6.222520025540D+02 KE=-3.449804338612D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 91.714 13.412 97.532 26.789 3.576 63.688 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 -0.006128464 0.003250612 -0.005450870 2 6 0.000024535 -0.000008088 -0.000004425 3 6 -0.000010154 -0.000012332 0.000011393 4 6 -0.001513516 -0.000487692 -0.002443111 5 6 -0.000006255 -0.000032820 -0.000013411 6 6 -0.000004210 0.000028814 0.000003240 7 1 -0.000005749 0.000001483 0.000005434 8 1 0.000008231 -0.000011753 0.000007908 9 1 0.000007037 0.000008398 -0.000001142 10 1 0.000000067 -0.000007218 -0.000003376 11 6 0.000012921 0.000005696 0.000003513 12 1 -0.000000022 0.000001524 0.000001610 13 1 -0.000003444 0.000003444 -0.000003031 14 6 -0.000016439 -0.000005516 0.000007897 15 1 -0.000002193 0.000000505 -0.000000868 16 1 -0.000003331 0.000005058 0.000002003 17 16 0.001523764 0.000501708 0.002421404 18 8 -0.000002234 -0.000007416 0.000005786 19 8 0.006119455 -0.003234407 0.005450047 ------------------------------------------------------------------- Cartesian Forces: Max 0.006128464 RMS 0.001739063 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011184272 RMS 0.001675135 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02900 0.00193 0.00821 0.01062 0.01163 Eigenvalues --- 0.01707 0.01835 0.01939 0.01973 0.02078 Eigenvalues --- 0.02389 0.02867 0.03954 0.04412 0.04528 Eigenvalues --- 0.04784 0.06841 0.07823 0.08526 0.08548 Eigenvalues --- 0.08657 0.10178 0.10496 0.10685 0.10799 Eigenvalues --- 0.10955 0.13848 0.14157 0.14840 0.15615 Eigenvalues --- 0.17896 0.19290 0.25990 0.26306 0.26850 Eigenvalues --- 0.26934 0.27230 0.27920 0.27944 0.28096 Eigenvalues --- 0.29474 0.36926 0.37845 0.39029 0.45761 Eigenvalues --- 0.49706 0.56838 0.60224 0.72413 0.75602 Eigenvalues --- 0.77074 Eigenvectors required to have negative eigenvalues: R4 D32 D24 D7 D1 1 -0.76965 0.21336 -0.20908 -0.19008 0.17884 D33 D26 R19 D8 D2 1 0.17531 -0.16876 0.15328 -0.15286 0.14134 RFO step: Lambda0=2.908207747D-03 Lambda=-8.26249042D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04562710 RMS(Int)= 0.00121742 Iteration 2 RMS(Cart)= 0.00162844 RMS(Int)= 0.00052059 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00052059 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80870 0.00033 0.00000 0.00640 0.00627 2.81497 R2 2.59941 0.00043 0.00000 0.02804 0.02800 2.62741 R3 2.06248 0.00001 0.00000 0.00024 0.00024 2.06273 R4 3.77945 0.01118 0.00000 -0.16184 -0.16184 3.61761 R5 2.81186 0.00044 0.00000 -0.00001 -0.00005 2.81180 R6 2.53319 0.00002 0.00000 -0.00162 -0.00162 2.53157 R7 2.78989 0.00017 0.00000 0.00252 0.00261 2.79250 R8 2.53597 -0.00001 0.00000 -0.00127 -0.00127 2.53470 R9 2.59661 0.00005 0.00000 0.02822 0.02830 2.62491 R10 2.06223 0.00001 0.00000 0.00045 0.00045 2.06269 R11 2.69549 0.00049 0.00000 -0.03113 -0.03109 2.66440 R12 2.06326 0.00001 0.00000 0.00060 0.00060 2.06386 R13 2.05179 -0.00001 0.00000 -0.00101 -0.00101 2.05079 R14 2.03983 0.00000 0.00000 -0.00039 -0.00039 2.03945 R15 2.03962 0.00000 0.00000 -0.00015 -0.00015 2.03947 R16 2.04245 0.00000 0.00000 0.00081 0.00081 2.04326 R17 2.04223 0.00001 0.00000 0.00024 0.00024 2.04247 R18 2.69200 0.00000 0.00000 0.01075 0.01075 2.70275 R19 2.74748 -0.00029 0.00000 0.03692 0.03692 2.78440 A1 2.10207 -0.00109 0.00000 -0.01903 -0.02097 2.08110 A2 2.04028 0.00040 0.00000 0.00668 0.00631 2.04659 A3 1.56628 0.00177 0.00000 0.02733 0.02778 1.59407 A4 2.11869 0.00047 0.00000 -0.00272 -0.00307 2.11562 A5 1.67794 0.00199 0.00000 0.03293 0.03331 1.71126 A6 1.66178 -0.00283 0.00000 0.00630 0.00612 1.66789 A7 2.01956 0.00056 0.00000 -0.00882 -0.01000 2.00956 A8 2.10349 -0.00026 0.00000 0.00255 0.00313 2.10662 A9 2.15993 -0.00032 0.00000 0.00635 0.00693 2.16687 A10 2.01709 0.00017 0.00000 -0.00820 -0.00920 2.00789 A11 2.15089 -0.00008 0.00000 0.00208 0.00257 2.15346 A12 2.11515 -0.00009 0.00000 0.00618 0.00667 2.12183 A13 2.11444 -0.00037 0.00000 -0.01711 -0.01965 2.09478 A14 2.03346 0.00020 0.00000 0.00072 -0.00079 2.03267 A15 2.10254 0.00024 0.00000 -0.00946 -0.01071 2.09183 A16 2.09663 0.00019 0.00000 -0.00617 -0.00728 2.08935 A17 2.10922 -0.00003 0.00000 -0.00909 -0.00859 2.10063 A18 2.07052 -0.00010 0.00000 0.01348 0.01395 2.08446 A19 2.06801 0.00062 0.00000 -0.00972 -0.01093 2.05708 A20 2.12072 -0.00041 0.00000 -0.00743 -0.00686 2.11386 A21 2.08379 -0.00011 0.00000 0.01566 0.01622 2.10002 A22 2.15821 0.00000 0.00000 0.00032 0.00032 2.15853 A23 2.15413 0.00000 0.00000 -0.00029 -0.00029 2.15384 A24 1.97078 0.00000 0.00000 -0.00004 -0.00004 1.97074 A25 2.15697 0.00000 0.00000 -0.00156 -0.00156 2.15541 A26 2.15350 0.00000 0.00000 0.00137 0.00137 2.15486 A27 1.97271 0.00000 0.00000 0.00019 0.00019 1.97290 A28 2.27723 0.00002 0.00000 -0.03703 -0.03703 2.24020 A29 2.07768 0.00792 0.00000 0.01094 0.01094 2.08862 D1 0.47336 0.00012 0.00000 0.08802 0.08766 0.56102 D2 -2.64740 0.00065 0.00000 0.08418 0.08397 -2.56343 D3 -2.88967 -0.00091 0.00000 0.01358 0.01333 -2.87634 D4 0.27275 -0.00038 0.00000 0.00974 0.00965 0.28240 D5 -1.21912 -0.00316 0.00000 0.03488 0.03495 -1.18417 D6 1.94330 -0.00263 0.00000 0.03104 0.03127 1.97457 D7 -0.44675 -0.00006 0.00000 -0.09205 -0.09169 -0.53844 D8 2.85228 -0.00085 0.00000 -0.08255 -0.08222 2.77007 D9 2.92637 0.00104 0.00000 -0.01529 -0.01541 2.91096 D10 -0.05778 0.00025 0.00000 -0.00579 -0.00594 -0.06373 D11 1.18202 0.00303 0.00000 -0.04323 -0.04338 1.13863 D12 -1.80213 0.00224 0.00000 -0.03372 -0.03392 -1.83605 D13 1.18503 -0.00020 0.00000 0.01915 0.01900 1.20403 D14 -0.91988 0.00057 0.00000 0.03306 0.03328 -0.88660 D15 -3.05622 0.00026 0.00000 0.02886 0.02879 -3.02743 D16 -0.08338 -0.00056 0.00000 0.00620 0.00635 -0.07703 D17 3.06904 -0.00004 0.00000 0.00010 0.00036 3.06940 D18 3.03664 -0.00111 0.00000 0.01012 0.01011 3.04675 D19 -0.09413 -0.00059 0.00000 0.00402 0.00413 -0.09000 D20 3.10887 -0.00028 0.00000 0.00175 0.00167 3.11054 D21 -0.02981 -0.00028 0.00000 0.00269 0.00261 -0.02721 D22 -0.01015 0.00028 0.00000 -0.00222 -0.00215 -0.01230 D23 3.13435 0.00028 0.00000 -0.00128 -0.00121 3.13314 D24 -0.33283 0.00065 0.00000 -0.09884 -0.09843 -0.43125 D25 3.07978 0.00032 0.00000 0.00711 0.00735 3.08713 D26 2.79818 0.00014 0.00000 -0.09290 -0.09258 2.70560 D27 -0.07240 -0.00019 0.00000 0.01305 0.01319 -0.05920 D28 -0.00024 -0.00027 0.00000 0.00106 0.00102 0.00078 D29 3.12832 -0.00028 0.00000 0.00026 0.00022 3.12855 D30 -3.13042 0.00027 0.00000 -0.00528 -0.00525 -3.13567 D31 -0.00186 0.00027 0.00000 -0.00608 -0.00604 -0.00790 D32 0.38750 -0.00059 0.00000 0.10202 0.10172 0.48922 D33 -2.88103 0.00002 0.00000 0.08644 0.08617 -2.79487 D34 -3.03574 -0.00026 0.00000 -0.00659 -0.00619 -3.04193 D35 -0.02109 0.00035 0.00000 -0.02217 -0.02174 -0.04283 D36 0.01094 0.00041 0.00000 -0.00322 -0.00324 0.00770 D37 2.99850 0.00115 0.00000 -0.01459 -0.01474 2.98376 D38 -3.00650 -0.00019 0.00000 0.01361 0.01378 -2.99272 D39 -0.01894 0.00056 0.00000 0.00224 0.00228 -0.01666 D40 1.88582 0.00001 0.00000 -0.03822 -0.03822 1.84760 Item Value Threshold Converged? Maximum Force 0.011184 0.000450 NO RMS Force 0.001675 0.000300 NO Maximum Displacement 0.148963 0.001800 NO RMS Displacement 0.045956 0.001200 NO Predicted change in Energy= 1.164544D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675090 1.543270 -0.003875 2 6 0 -1.553729 0.359776 0.211280 3 6 0 -1.045432 -0.916942 -0.359332 4 6 0 0.203192 -0.799549 -1.140895 5 6 0 0.541084 0.410513 -1.733363 6 6 0 0.091848 1.618277 -1.161156 7 1 0 -0.872282 2.429207 0.602512 8 1 0 0.625315 -1.729618 -1.525880 9 1 0 1.257837 0.440775 -2.556853 10 1 0 0.466462 2.569599 -1.524990 11 6 0 -1.661980 -2.096577 -0.193725 12 1 0 -2.576908 -2.220340 0.365133 13 1 0 -1.299914 -3.020892 -0.617176 14 6 0 -2.719912 0.482463 0.859063 15 1 0 -3.404707 -0.339443 1.015960 16 1 0 -3.074979 1.414327 1.275901 17 16 0 1.419413 -0.376435 0.741797 18 8 0 2.775259 -0.456070 0.293569 19 8 0 0.662497 0.817425 1.157493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489616 0.000000 3 C 2.513194 1.487942 0.000000 4 C 2.748271 2.501836 1.477729 0.000000 5 C 2.398613 2.858750 2.483371 1.389043 0.000000 6 C 1.390366 2.485021 2.892000 2.420473 1.409939 7 H 1.091547 2.213589 3.485949 3.823739 3.395444 8 H 3.836580 3.483034 2.193781 1.091526 2.151814 9 H 3.386650 3.946394 3.460859 2.157688 1.092148 10 H 2.161084 3.461087 3.974991 3.401176 2.170401 11 C 3.776040 2.491870 1.341303 2.461356 3.675524 12 H 4.232946 2.779849 2.137548 3.466370 4.587695 13 H 4.647377 3.489939 2.134912 2.732759 4.050888 14 C 2.459933 1.339649 2.499341 3.766686 4.166527 15 H 3.469219 2.136009 2.791256 4.228552 4.867286 16 H 2.722852 2.135344 3.496836 4.635574 4.810324 17 S 2.937385 3.108541 2.753197 2.280953 2.741744 18 O 3.998842 4.405964 3.903379 2.964995 3.138624 19 O 1.914358 2.452839 2.868067 2.847482 2.921877 6 7 8 9 10 6 C 0.000000 7 H 2.167413 0.000000 8 H 3.409694 4.905983 0.000000 9 H 2.166567 4.298006 2.484672 0.000000 10 H 1.085230 2.517580 4.302151 2.494575 0.000000 11 C 4.220423 4.662653 2.672267 4.532975 5.298653 12 H 4.918007 4.957861 3.751129 5.506796 5.981486 13 H 4.873890 5.601258 2.489908 4.720972 5.932773 14 C 3.643811 2.696176 4.666027 5.243350 4.493643 15 H 4.560526 3.774855 4.963327 5.925626 5.468537 16 H 4.001204 2.517004 5.605938 5.866098 4.660627 17 S 3.059825 3.625313 2.757544 3.402209 3.837389 18 O 3.690506 4.660990 3.091048 3.351389 4.218101 19 O 2.518559 2.293773 3.699905 3.780564 3.210025 11 12 13 14 15 11 C 0.000000 12 H 1.079228 0.000000 13 H 1.079241 1.799035 0.000000 14 C 2.979771 2.751284 4.058223 0.000000 15 H 2.754625 2.155598 3.779875 1.081244 0.000000 16 H 4.059903 3.779996 5.138653 1.080831 1.803329 17 S 3.650900 4.417288 4.029230 4.229122 4.832045 18 O 4.755818 5.635908 4.900490 5.603350 6.223136 19 O 3.964894 4.511052 4.661886 3.412030 4.230900 16 17 18 19 16 H 0.000000 17 S 4.867407 0.000000 18 O 6.220019 1.430234 0.000000 19 O 3.786692 1.473440 2.613794 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 -0.664137 -1.549081 0.049091 2 6 0 -1.558811 -0.379813 -0.177467 3 6 0 -1.051998 0.915617 0.350713 4 6 0 0.213249 0.829809 1.109312 5 6 0 0.575186 -0.361728 1.724684 6 6 0 0.126693 -1.587703 1.191988 7 1 0 -0.864582 -2.451792 -0.530917 8 1 0 0.633659 1.773235 1.462345 9 1 0 1.308664 -0.364472 2.533875 10 1 0 0.518127 -2.525975 1.571658 11 6 0 -1.683608 2.084776 0.168425 12 1 0 -2.610817 2.185728 -0.374552 13 1 0 -1.322406 3.022841 0.561272 14 6 0 -2.736522 -0.529856 -0.798066 15 1 0 -3.432583 0.281270 -0.961356 16 1 0 -3.090517 -1.475233 -1.184259 17 16 0 1.395466 0.371265 -0.786695 18 8 0 2.759202 0.475080 -0.368349 19 8 0 0.642385 -0.839829 -1.157029 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5705092 0.9450595 0.8595338 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 348.1473585209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo guess TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 0.011367 -0.005923 -0.003353 Ang= 1.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.634079426203E-02 A.U. after 16 cycles NFock= 15 Conv=0.67D-08 -V/T= 1.0002 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 0.000338976 -0.001208829 0.004061131 2 6 -0.000831099 -0.000161676 0.000106906 3 6 -0.000851236 -0.000227751 -0.000007638 4 6 0.000900855 -0.002704303 0.002635441 5 6 0.000447930 0.004504547 -0.000995626 6 6 0.002738134 -0.001216129 -0.002994216 7 1 -0.000183089 0.000231347 -0.000001226 8 1 -0.000198157 -0.000292733 -0.000537194 9 1 -0.000240048 0.000017827 -0.000168313 10 1 -0.000201909 0.000031094 -0.000242871 11 6 0.000052395 0.000172498 -0.000003520 12 1 0.000012254 -0.000005833 0.000053362 13 1 0.000004605 -0.000008680 -0.000011908 14 6 0.000084091 -0.000076207 -0.000083315 15 1 0.000019969 -0.000005517 0.000038443 16 1 -0.000001501 -0.000000120 -0.000015488 17 16 0.000612017 -0.002990400 -0.001266181 18 8 0.000505457 -0.000045928 -0.000372759 19 8 -0.003209643 0.003986793 -0.000195025 ------------------------------------------------------------------- Cartesian Forces: Max 0.004504547 RMS 0.001404037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003519914 RMS 0.000837496 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.04879 0.00195 0.00850 0.01074 0.01267 Eigenvalues --- 0.01712 0.01833 0.01939 0.01977 0.02071 Eigenvalues --- 0.02385 0.02865 0.04132 0.04413 0.04548 Eigenvalues --- 0.04790 0.06850 0.07801 0.08526 0.08549 Eigenvalues --- 0.08658 0.10160 0.10476 0.10684 0.10798 Eigenvalues --- 0.10928 0.13825 0.14150 0.14838 0.15602 Eigenvalues --- 0.17891 0.19276 0.25989 0.26298 0.26850 Eigenvalues --- 0.26934 0.27224 0.27905 0.27944 0.28095 Eigenvalues --- 0.29204 0.36905 0.37818 0.39027 0.45758 Eigenvalues --- 0.49705 0.56800 0.60187 0.72326 0.75602 Eigenvalues --- 0.77067 Eigenvectors required to have negative eigenvalues: R4 D32 D24 R19 D33 1 -0.76751 0.20620 -0.19979 0.18117 0.17488 D7 D1 D26 D8 R11 1 -0.17200 0.16269 -0.16114 -0.14671 -0.13912 RFO step: Lambda0=4.298475032D-04 Lambda=-1.79858311D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01382208 RMS(Int)= 0.00009831 Iteration 2 RMS(Cart)= 0.00013993 RMS(Int)= 0.00003953 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81497 0.00053 0.00000 -0.00222 -0.00223 2.81273 R2 2.62741 0.00327 0.00000 -0.00446 -0.00447 2.62294 R3 2.06273 0.00022 0.00000 0.00003 0.00003 2.06275 R4 3.61761 -0.00293 0.00000 0.06599 0.06599 3.68360 R5 2.81180 0.00020 0.00000 0.00011 0.00011 2.81191 R6 2.53157 -0.00013 0.00000 0.00044 0.00044 2.53201 R7 2.79250 0.00094 0.00000 0.00011 0.00012 2.79263 R8 2.53470 -0.00017 0.00000 0.00023 0.00023 2.53493 R9 2.62491 0.00352 0.00000 -0.00319 -0.00318 2.62173 R10 2.06269 0.00036 0.00000 0.00032 0.00032 2.06301 R11 2.66440 -0.00179 0.00000 0.00520 0.00520 2.66960 R12 2.06386 -0.00003 0.00000 -0.00040 -0.00040 2.06346 R13 2.05079 0.00004 0.00000 0.00044 0.00044 2.05122 R14 2.03945 0.00002 0.00000 0.00016 0.00016 2.03960 R15 2.03947 0.00001 0.00000 0.00010 0.00010 2.03957 R16 2.04326 0.00000 0.00000 -0.00017 -0.00017 2.04308 R17 2.04247 -0.00001 0.00000 -0.00001 -0.00001 2.04247 R18 2.70275 0.00060 0.00000 -0.00153 -0.00153 2.70122 R19 2.78440 0.00350 0.00000 -0.00514 -0.00514 2.77926 A1 2.08110 0.00025 0.00000 0.00732 0.00714 2.08824 A2 2.04659 -0.00002 0.00000 -0.00107 -0.00110 2.04549 A3 1.59407 -0.00036 0.00000 -0.00732 -0.00727 1.58679 A4 2.11562 -0.00021 0.00000 0.00011 0.00006 2.11568 A5 1.71126 -0.00044 0.00000 -0.01258 -0.01254 1.69871 A6 1.66789 0.00073 0.00000 -0.00110 -0.00112 1.66677 A7 2.00956 -0.00020 0.00000 0.00334 0.00323 2.01279 A8 2.10662 0.00018 0.00000 -0.00100 -0.00094 2.10567 A9 2.16687 0.00002 0.00000 -0.00236 -0.00230 2.16456 A10 2.00789 0.00024 0.00000 0.00362 0.00352 2.01141 A11 2.15346 -0.00017 0.00000 -0.00124 -0.00119 2.15227 A12 2.12183 -0.00006 0.00000 -0.00238 -0.00233 2.11949 A13 2.09478 -0.00017 0.00000 0.00445 0.00431 2.09910 A14 2.03267 0.00002 0.00000 0.00049 0.00047 2.03313 A15 2.09183 -0.00002 0.00000 0.00137 0.00136 2.09319 A16 2.08935 -0.00019 0.00000 0.00228 0.00218 2.09153 A17 2.10063 0.00011 0.00000 0.00096 0.00100 2.10163 A18 2.08446 0.00008 0.00000 -0.00222 -0.00218 2.08228 A19 2.05708 -0.00005 0.00000 0.00430 0.00417 2.06125 A20 2.11386 0.00016 0.00000 0.00084 0.00088 2.11474 A21 2.10002 -0.00009 0.00000 -0.00348 -0.00345 2.09657 A22 2.15853 0.00000 0.00000 -0.00001 -0.00001 2.15852 A23 2.15384 0.00000 0.00000 0.00007 0.00007 2.15391 A24 1.97074 0.00001 0.00000 -0.00006 -0.00006 1.97069 A25 2.15541 0.00001 0.00000 0.00045 0.00045 2.15587 A26 2.15486 -0.00001 0.00000 -0.00042 -0.00042 2.15445 A27 1.97290 0.00000 0.00000 -0.00004 -0.00004 1.97287 A28 2.24020 0.00011 0.00000 0.00603 0.00603 2.24623 A29 2.08862 -0.00288 0.00000 -0.00957 -0.00957 2.07906 D1 0.56102 0.00005 0.00000 -0.02918 -0.02922 0.53180 D2 -2.56343 -0.00007 0.00000 -0.02822 -0.02825 -2.59167 D3 -2.87634 0.00009 0.00000 -0.00623 -0.00624 -2.88258 D4 0.28240 -0.00002 0.00000 -0.00526 -0.00527 0.27713 D5 -1.18417 0.00073 0.00000 -0.01139 -0.01138 -1.19555 D6 1.97457 0.00061 0.00000 -0.01042 -0.01040 1.96417 D7 -0.53844 -0.00003 0.00000 0.03064 0.03068 -0.50775 D8 2.77007 -0.00007 0.00000 0.01974 0.01978 2.78984 D9 2.91096 -0.00011 0.00000 0.00689 0.00689 2.91785 D10 -0.06373 -0.00015 0.00000 -0.00401 -0.00402 -0.06774 D11 1.13863 -0.00065 0.00000 0.01632 0.01630 1.15494 D12 -1.83605 -0.00069 0.00000 0.00542 0.00540 -1.83065 D13 1.20403 -0.00027 0.00000 -0.01023 -0.01023 1.19379 D14 -0.88660 -0.00041 0.00000 -0.01502 -0.01500 -0.90160 D15 -3.02743 -0.00028 0.00000 -0.01228 -0.01229 -3.03973 D16 -0.07703 0.00016 0.00000 0.00203 0.00203 -0.07500 D17 3.06940 0.00002 0.00000 0.00291 0.00292 3.07232 D18 3.04675 0.00028 0.00000 0.00104 0.00103 3.04778 D19 -0.09000 0.00015 0.00000 0.00193 0.00193 -0.08808 D20 3.11054 0.00010 0.00000 0.00035 0.00035 3.11089 D21 -0.02721 0.00007 0.00000 -0.00046 -0.00047 -0.02767 D22 -0.01230 -0.00003 0.00000 0.00135 0.00135 -0.01094 D23 3.13314 -0.00005 0.00000 0.00053 0.00054 3.13368 D24 -0.43125 -0.00030 0.00000 0.02408 0.02410 -0.40715 D25 3.08713 0.00020 0.00000 0.00601 0.00602 3.09314 D26 2.70560 -0.00017 0.00000 0.02322 0.02323 2.72883 D27 -0.05920 0.00033 0.00000 0.00514 0.00514 -0.05406 D28 0.00078 0.00003 0.00000 -0.00060 -0.00060 0.00018 D29 3.12855 0.00007 0.00000 0.00007 0.00007 3.12862 D30 -3.13567 -0.00012 0.00000 0.00033 0.00033 -3.13534 D31 -0.00790 -0.00008 0.00000 0.00100 0.00100 -0.00690 D32 0.48922 0.00027 0.00000 -0.02461 -0.02462 0.46460 D33 -2.79487 0.00028 0.00000 -0.01646 -0.01646 -2.81133 D34 -3.04193 -0.00024 0.00000 -0.00607 -0.00607 -3.04800 D35 -0.04283 -0.00023 0.00000 0.00207 0.00209 -0.04075 D36 0.00770 -0.00025 0.00000 -0.00404 -0.00403 0.00367 D37 2.98376 -0.00018 0.00000 0.00719 0.00718 2.99094 D38 -2.99272 -0.00026 0.00000 -0.01237 -0.01235 -3.00508 D39 -0.01666 -0.00020 0.00000 -0.00114 -0.00114 -0.01780 D40 1.84760 -0.00041 0.00000 0.00880 0.00880 1.85640 Item Value Threshold Converged? Maximum Force 0.003520 0.000450 NO RMS Force 0.000837 0.000300 NO Maximum Displacement 0.042368 0.001800 NO RMS Displacement 0.013841 0.001200 NO Predicted change in Energy= 1.266204D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688526 1.550537 -0.018966 2 6 0 -1.555470 0.361785 0.206227 3 6 0 -1.046810 -0.914403 -0.365397 4 6 0 0.194775 -0.799159 -1.158530 5 6 0 0.545186 0.412195 -1.736979 6 6 0 0.095716 1.621754 -1.161963 7 1 0 -0.891427 2.437450 0.584129 8 1 0 0.611747 -1.729757 -1.548300 9 1 0 1.265841 0.445430 -2.556663 10 1 0 0.477750 2.571524 -1.522812 11 6 0 -1.658974 -2.095290 -0.191652 12 1 0 -2.569009 -2.219947 0.375104 13 1 0 -1.297736 -3.019951 -0.615186 14 6 0 -2.716922 0.478271 0.864061 15 1 0 -3.394751 -0.347569 1.029676 16 1 0 -3.074129 1.408933 1.281745 17 16 0 1.417254 -0.376646 0.758650 18 8 0 2.770936 -0.477890 0.310825 19 8 0 0.672522 0.822500 1.171493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488434 0.000000 3 C 2.514819 1.488000 0.000000 4 C 2.756791 2.504738 1.477794 0.000000 5 C 2.401965 2.862053 2.485066 1.387360 0.000000 6 C 1.388002 2.487144 2.893437 2.422941 1.412692 7 H 1.091562 2.211821 3.487215 3.833058 3.398979 8 H 3.845764 3.485648 2.194282 1.091696 2.151276 9 H 3.388320 3.949728 3.463979 2.156608 1.091939 10 H 2.159668 3.465041 3.976881 3.402099 2.170972 11 C 3.776724 2.491232 1.341426 2.459918 3.678836 12 H 4.231791 2.778690 2.137726 3.465425 4.592088 13 H 4.649299 3.489596 2.135109 2.730335 4.053937 14 C 2.458431 1.339883 2.498076 3.768380 4.172664 15 H 3.467868 2.136399 2.789328 4.228105 4.873881 16 H 2.720847 2.135318 3.495853 4.638572 4.817222 17 S 2.958552 3.112481 2.761210 2.312694 2.758793 18 O 4.023823 4.408377 3.901667 2.983090 3.152732 19 O 1.949277 2.471426 2.887034 2.878719 2.940029 6 7 8 9 10 6 C 0.000000 7 H 2.165329 0.000000 8 H 3.412941 4.916543 0.000000 9 H 2.167514 4.299595 2.485171 0.000000 10 H 1.085461 2.516310 4.303444 2.492030 0.000000 11 C 4.223370 4.662263 2.670259 4.539061 5.302521 12 H 4.921585 4.954727 3.749263 5.514124 5.986904 13 H 4.877099 5.602381 2.486248 4.727592 5.936391 14 C 3.650104 2.692429 4.666360 5.250222 4.503865 15 H 4.567808 3.771137 4.960688 5.933952 5.480197 16 H 4.008107 2.511714 5.607692 5.873419 4.672580 17 S 3.070638 3.644119 2.793164 3.419069 3.844405 18 O 3.705996 4.689009 3.112171 3.367539 4.233185 19 O 2.533086 2.323575 3.730278 3.793857 3.218120 11 12 13 14 15 11 C 0.000000 12 H 1.079312 0.000000 13 H 1.079292 1.799115 0.000000 14 C 2.976072 2.746150 4.054605 0.000000 15 H 2.749380 2.148514 3.774211 1.081153 0.000000 16 H 4.056247 3.774376 5.135069 1.080827 1.803229 17 S 3.649656 4.408532 4.030590 4.222962 4.819719 18 O 4.742633 5.617286 4.886068 5.597937 6.208818 19 O 3.975869 4.516441 4.673175 3.420722 4.234605 16 17 18 19 16 H 0.000000 17 S 4.861527 0.000000 18 O 6.218326 1.429424 0.000000 19 O 3.793871 1.470719 2.614403 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 -0.682439 -1.554600 0.052190 2 6 0 -1.560195 -0.375326 -0.180819 3 6 0 -1.051382 0.913777 0.360906 4 6 0 0.202431 0.820073 1.137468 5 6 0 0.569053 -0.378790 1.731676 6 6 0 0.118946 -1.600971 1.184524 7 1 0 -0.888489 -2.453167 -0.532300 8 1 0 0.619111 1.759899 1.504760 9 1 0 1.301867 -0.393237 2.541062 10 1 0 0.512315 -2.541912 1.556166 11 6 0 -1.673585 2.087655 0.175700 12 1 0 -2.592625 2.196771 -0.379614 13 1 0 -1.312097 3.021793 0.577675 14 6 0 -2.730413 -0.510452 -0.819267 15 1 0 -3.415878 0.308178 -0.989191 16 1 0 -3.087746 -1.450463 -1.215350 17 16 0 1.399303 0.371587 -0.789942 18 8 0 2.758739 0.488978 -0.364026 19 8 0 0.656286 -0.839160 -1.170775 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5560245 0.9415659 0.8588506 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 347.6736841859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo guess TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003610 0.001530 0.001126 Ang= -0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.643612634440E-02 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 1.0002 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 -0.000333978 0.000299116 -0.000919933 2 6 0.000270316 0.000025664 0.000017221 3 6 0.000133707 0.000034229 0.000020741 4 6 -0.000316472 0.000358452 -0.000405033 5 6 0.000007570 -0.000708729 0.000107099 6 6 -0.000471965 0.000266876 0.000565846 7 1 0.000074009 -0.000073527 0.000027140 8 1 0.000072094 0.000047177 0.000125231 9 1 0.000064669 0.000009507 0.000038223 10 1 0.000062976 -0.000003681 0.000060556 11 6 -0.000010744 -0.000031565 0.000016167 12 1 0.000001096 -0.000001369 -0.000007825 13 1 -0.000000885 0.000001929 0.000003279 14 6 -0.000008969 0.000021097 0.000034897 15 1 -0.000006687 -0.000001655 -0.000010327 16 1 -0.000000544 0.000001724 0.000007143 17 16 -0.000080166 0.000497259 0.000077184 18 8 -0.000019625 -0.000007535 0.000113667 19 8 0.000563599 -0.000734968 0.000128723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000919933 RMS 0.000260242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000610612 RMS 0.000146631 Search for a saddle point. Step number 3 out of a maximum of 98 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 --- -0.06051 0.00198 0.00862 0.01076 0.01319 Eigenvalues --- 0.01709 0.01839 0.01939 0.01976 0.02088 Eigenvalues --- 0.02425 0.02867 0.04179 0.04414 0.04570 Eigenvalues --- 0.04796 0.06854 0.07827 0.08526 0.08553 Eigenvalues --- 0.08662 0.10170 0.10484 0.10685 0.10799 Eigenvalues --- 0.10936 0.13837 0.14153 0.14839 0.15610 Eigenvalues --- 0.17894 0.19280 0.25990 0.26305 0.26850 Eigenvalues --- 0.26934 0.27228 0.27916 0.27944 0.28096 Eigenvalues --- 0.29379 0.36915 0.37828 0.39029 0.45759 Eigenvalues --- 0.49706 0.56818 0.60185 0.72339 0.75602 Eigenvalues --- 0.77068 Eigenvectors required to have negative eigenvalues: R4 D32 D24 R19 D7 1 -0.76913 0.20056 -0.19306 0.18910 -0.17209 D33 D1 D26 D8 R11 1 0.17097 0.16367 -0.15854 -0.14707 -0.14560 RFO step: Lambda0=1.395303713D-05 Lambda=-5.40520911D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00279605 RMS(Int)= 0.00000415 Iteration 2 RMS(Cart)= 0.00000670 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81273 -0.00014 0.00000 0.00020 0.00020 2.81293 R2 2.62294 -0.00060 0.00000 0.00098 0.00098 2.62392 R3 2.06275 -0.00006 0.00000 -0.00003 -0.00003 2.06273 R4 3.68360 0.00061 0.00000 -0.01034 -0.01034 3.67326 R5 2.81191 -0.00009 0.00000 -0.00006 -0.00006 2.81185 R6 2.53201 0.00003 0.00000 -0.00003 -0.00003 2.53198 R7 2.79263 -0.00020 0.00000 0.00006 0.00006 2.79268 R8 2.53493 0.00003 0.00000 -0.00006 -0.00006 2.53487 R9 2.62173 -0.00044 0.00000 0.00119 0.00119 2.62292 R10 2.06301 -0.00006 0.00000 0.00002 0.00002 2.06303 R11 2.66960 0.00036 0.00000 -0.00114 -0.00114 2.66846 R12 2.06346 0.00001 0.00000 0.00005 0.00005 2.06352 R13 2.05122 0.00000 0.00000 -0.00005 -0.00005 2.05118 R14 2.03960 0.00000 0.00000 -0.00002 -0.00002 2.03958 R15 2.03957 0.00000 0.00000 -0.00001 -0.00001 2.03955 R16 2.04308 0.00000 0.00000 0.00004 0.00004 2.04312 R17 2.04247 0.00000 0.00000 0.00001 0.00001 2.04247 R18 2.70122 -0.00005 0.00000 0.00047 0.00047 2.70169 R19 2.77926 -0.00050 0.00000 0.00142 0.00142 2.78067 A1 2.08824 0.00005 0.00000 -0.00052 -0.00052 2.08772 A2 2.04549 -0.00006 0.00000 0.00019 0.00019 2.04568 A3 1.58679 0.00002 0.00000 -0.00019 -0.00019 1.58661 A4 2.11568 0.00003 0.00000 -0.00014 -0.00014 2.11554 A5 1.69871 -0.00001 0.00000 0.00152 0.00152 1.70023 A6 1.66677 -0.00008 0.00000 0.00032 0.00032 1.66710 A7 2.01279 0.00008 0.00000 -0.00046 -0.00046 2.01233 A8 2.10567 -0.00006 0.00000 0.00011 0.00011 2.10578 A9 2.16456 -0.00002 0.00000 0.00036 0.00036 2.16493 A10 2.01141 -0.00009 0.00000 -0.00067 -0.00067 2.01074 A11 2.15227 0.00005 0.00000 0.00027 0.00028 2.15254 A12 2.11949 0.00004 0.00000 0.00040 0.00040 2.11989 A13 2.09910 0.00008 0.00000 -0.00071 -0.00071 2.09839 A14 2.03313 -0.00001 0.00000 -0.00004 -0.00004 2.03309 A15 2.09319 -0.00002 0.00000 -0.00048 -0.00048 2.09271 A16 2.09153 0.00001 0.00000 -0.00052 -0.00053 2.09100 A17 2.10163 0.00000 0.00000 -0.00019 -0.00019 2.10144 A18 2.08228 -0.00001 0.00000 0.00052 0.00052 2.08280 A19 2.06125 -0.00005 0.00000 -0.00074 -0.00074 2.06051 A20 2.11474 0.00000 0.00000 -0.00023 -0.00023 2.11451 A21 2.09657 0.00005 0.00000 0.00069 0.00069 2.09726 A22 2.15852 0.00000 0.00000 0.00001 0.00001 2.15853 A23 2.15391 0.00000 0.00000 0.00000 0.00000 2.15392 A24 1.97069 0.00000 0.00000 -0.00001 -0.00001 1.97068 A25 2.15587 0.00000 0.00000 -0.00009 -0.00009 2.15578 A26 2.15445 0.00000 0.00000 0.00008 0.00008 2.15453 A27 1.97287 0.00000 0.00000 0.00001 0.00001 1.97287 A28 2.24623 -0.00001 0.00000 -0.00133 -0.00133 2.24490 A29 2.07906 0.00051 0.00000 0.00172 0.00172 2.08077 D1 0.53180 -0.00005 0.00000 0.00287 0.00287 0.53467 D2 -2.59167 -0.00004 0.00000 0.00208 0.00208 -2.58960 D3 -2.88258 0.00004 0.00000 0.00099 0.00099 -2.88159 D4 0.27713 0.00005 0.00000 0.00021 0.00021 0.27734 D5 -1.19555 -0.00005 0.00000 0.00128 0.00128 -1.19427 D6 1.96417 -0.00004 0.00000 0.00049 0.00049 1.96465 D7 -0.50775 0.00006 0.00000 -0.00417 -0.00417 -0.51193 D8 2.78984 0.00008 0.00000 -0.00221 -0.00221 2.78763 D9 2.91785 -0.00002 0.00000 -0.00227 -0.00227 2.91558 D10 -0.06774 0.00001 0.00000 -0.00031 -0.00031 -0.06805 D11 1.15494 0.00008 0.00000 -0.00360 -0.00360 1.15134 D12 -1.83065 0.00011 0.00000 -0.00164 -0.00164 -1.83229 D13 1.19379 0.00017 0.00000 0.00364 0.00363 1.19743 D14 -0.90160 0.00012 0.00000 0.00405 0.00405 -0.89755 D15 -3.03973 0.00010 0.00000 0.00383 0.00383 -3.03590 D16 -0.07500 0.00001 0.00000 0.00199 0.00199 -0.07301 D17 3.07232 0.00000 0.00000 0.00137 0.00137 3.07370 D18 3.04778 0.00000 0.00000 0.00281 0.00281 3.05059 D19 -0.08808 0.00000 0.00000 0.00219 0.00219 -0.08589 D20 3.11089 -0.00001 0.00000 0.00045 0.00045 3.11134 D21 -0.02767 -0.00001 0.00000 0.00052 0.00052 -0.02715 D22 -0.01094 -0.00001 0.00000 -0.00040 -0.00040 -0.01134 D23 3.13368 0.00000 0.00000 -0.00033 -0.00033 3.13335 D24 -0.40715 0.00007 0.00000 -0.00570 -0.00570 -0.41284 D25 3.09314 -0.00008 0.00000 -0.00194 -0.00194 3.09120 D26 2.72883 0.00008 0.00000 -0.00509 -0.00509 2.72374 D27 -0.05406 -0.00007 0.00000 -0.00134 -0.00134 -0.05540 D28 0.00018 0.00001 0.00000 0.00032 0.00032 0.00050 D29 3.12862 0.00000 0.00000 0.00019 0.00019 3.12881 D30 -3.13534 0.00000 0.00000 -0.00033 -0.00033 -3.13567 D31 -0.00690 0.00000 0.00000 -0.00046 -0.00046 -0.00736 D32 0.46460 -0.00009 0.00000 0.00468 0.00468 0.46928 D33 -2.81133 -0.00010 0.00000 0.00302 0.00302 -2.80831 D34 -3.04800 0.00007 0.00000 0.00088 0.00088 -3.04712 D35 -0.04075 0.00005 0.00000 -0.00078 -0.00077 -0.04152 D36 0.00367 0.00005 0.00000 0.00041 0.00041 0.00408 D37 2.99094 0.00002 0.00000 -0.00162 -0.00162 2.98933 D38 -3.00508 0.00006 0.00000 0.00210 0.00210 -3.00298 D39 -0.01780 0.00003 0.00000 0.00007 0.00007 -0.01773 D40 1.85640 0.00022 0.00000 -0.00032 -0.00032 1.85608 Item Value Threshold Converged? Maximum Force 0.000611 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.010296 0.001800 NO RMS Displacement 0.002795 0.001200 NO Predicted change in Energy= 4.275537D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687295 1.549589 -0.017719 2 6 0 -1.555489 0.361510 0.206904 3 6 0 -1.047053 -0.914754 -0.364669 4 6 0 0.196641 -0.799343 -1.154525 5 6 0 0.545268 0.411771 -1.736053 6 6 0 0.095181 1.621108 -1.162533 7 1 0 -0.889025 2.436429 0.585850 8 1 0 0.614948 -1.729960 -1.542851 9 1 0 1.266037 0.444064 -2.555710 10 1 0 0.476209 2.571094 -1.523800 11 6 0 -1.660466 -2.095281 -0.193147 12 1 0 -2.571841 -2.219676 0.371489 13 1 0 -1.299046 -3.019879 -0.616643 14 6 0 -2.716836 0.478688 0.864770 15 1 0 -3.395176 -0.346791 1.030228 16 1 0 -3.073505 1.409502 1.282583 17 16 0 1.417455 -0.376619 0.754194 18 8 0 2.772562 -0.472605 0.308729 19 8 0 0.669405 0.820922 1.168365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488539 0.000000 3 C 2.514515 1.487969 0.000000 4 C 2.755204 2.504202 1.477824 0.000000 5 C 2.401356 2.861955 2.485125 1.387989 0.000000 6 C 1.388518 2.487300 2.893420 2.422590 1.412090 7 H 1.091548 2.212027 3.486959 3.831161 3.398186 8 H 3.844126 3.485210 2.194293 1.091708 2.151556 9 H 3.388080 3.949666 3.463731 2.157079 1.091966 10 H 2.159976 3.464881 3.976814 3.402113 2.170829 11 C 3.776627 2.491361 1.341395 2.460193 3.678468 12 H 4.232063 2.778953 2.137693 3.465625 4.591580 13 H 4.648977 3.489668 2.135075 2.730783 4.053492 14 C 2.458588 1.339867 2.498275 3.768191 4.172538 15 H 3.468007 2.136352 2.789624 4.228368 4.873892 16 H 2.721104 2.135356 3.496014 4.638140 4.816964 17 S 2.955689 3.111713 2.759573 2.304841 2.753834 18 O 4.020752 4.408871 3.903642 2.980477 3.150253 19 O 1.943807 2.466905 2.882532 2.871338 2.935721 6 7 8 9 10 6 C 0.000000 7 H 2.165699 0.000000 8 H 3.412398 4.914479 0.000000 9 H 2.167321 4.299210 2.485192 0.000000 10 H 1.085435 2.516471 4.303333 2.492574 0.000000 11 C 4.222980 4.662440 2.670707 4.538105 5.301988 12 H 4.921164 4.955515 3.749686 5.513013 5.986168 13 H 4.876539 5.602268 2.486992 4.726366 5.935777 14 C 3.650003 2.692850 4.666428 5.250158 4.503218 15 H 4.567650 3.771549 4.961350 5.933912 5.479484 16 H 4.007985 2.512363 5.607494 5.873345 4.671782 17 S 3.068088 3.641624 2.784236 3.413490 3.842423 18 O 3.703595 4.684709 3.108792 3.363764 4.230308 19 O 2.530438 2.319027 3.722990 3.790346 3.216859 11 12 13 14 15 11 C 0.000000 12 H 1.079301 0.000000 13 H 1.079285 1.799093 0.000000 14 C 2.976646 2.746910 4.055204 0.000000 15 H 2.750106 2.149306 3.775095 1.081174 0.000000 16 H 4.056841 3.775274 5.135677 1.080831 1.803253 17 S 3.650323 4.411101 4.030558 4.223286 4.820633 18 O 4.747284 5.623064 4.891106 5.598896 6.211070 19 O 3.973192 4.515077 4.670418 3.417005 4.231248 16 17 18 19 16 H 0.000000 17 S 4.861907 0.000000 18 O 6.218297 1.429674 0.000000 19 O 3.790626 1.471469 2.614471 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 -0.679760 -1.554058 0.053018 2 6 0 -1.560117 -0.376544 -0.179750 3 6 0 -1.051958 0.913791 0.359566 4 6 0 0.205031 0.822005 1.131265 5 6 0 0.571782 -0.375470 1.729646 6 6 0 0.121443 -1.598519 1.186190 7 1 0 -0.884624 -2.453497 -0.530520 8 1 0 0.622674 1.762682 1.495311 9 1 0 1.305797 -0.387266 2.538023 10 1 0 0.515152 -2.538837 1.558970 11 6 0 -1.676668 2.086544 0.175912 12 1 0 -2.597850 2.193886 -0.376168 13 1 0 -1.315297 3.021465 0.576148 14 6 0 -2.730956 -0.514237 -0.816477 15 1 0 -3.417885 0.303197 -0.986379 16 1 0 -3.087439 -1.455233 -1.210992 17 16 0 1.398201 0.372011 -0.788668 18 8 0 2.759525 0.485880 -0.367007 19 8 0 0.652408 -0.838337 -1.168234 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5590501 0.9421368 0.8589194 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 347.7619499524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo guess TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000625 -0.000445 -0.000289 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644065495635E-02 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 1.0002 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 -0.000015661 0.000001944 0.000001417 2 6 0.000013419 0.000005522 -0.000012405 3 6 -0.000013453 -0.000002451 0.000012178 4 6 0.000017570 -0.000035937 0.000004436 5 6 0.000003566 0.000048992 -0.000025266 6 6 -0.000004908 -0.000009596 -0.000003926 7 1 0.000005273 -0.000007882 0.000002261 8 1 -0.000005452 -0.000007654 -0.000011249 9 1 0.000001194 0.000001554 -0.000000324 10 1 0.000004219 0.000000637 0.000002352 11 6 0.000001498 0.000001948 0.000000692 12 1 -0.000000244 -0.000000124 0.000000385 13 1 0.000000132 -0.000000456 -0.000000003 14 6 0.000000569 -0.000000808 0.000002898 15 1 -0.000000029 0.000000050 0.000000275 16 1 -0.000000064 0.000000047 0.000000173 17 16 -0.000001053 -0.000016357 0.000050929 18 8 -0.000005261 -0.000000518 -0.000020442 19 8 -0.000001314 0.000021087 -0.000004383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050929 RMS 0.000013167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043902 RMS 0.000012461 Search for a saddle point. Step number 4 out of a maximum of 98 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 --- -0.06029 0.00192 0.00871 0.01076 0.01312 Eigenvalues --- 0.01700 0.01840 0.01937 0.01967 0.02091 Eigenvalues --- 0.02435 0.02866 0.04167 0.04415 0.04579 Eigenvalues --- 0.04913 0.06893 0.07848 0.08526 0.08557 Eigenvalues --- 0.08671 0.10175 0.10483 0.10685 0.10800 Eigenvalues --- 0.10935 0.13855 0.14174 0.14839 0.15626 Eigenvalues --- 0.17911 0.19339 0.25990 0.26313 0.26850 Eigenvalues --- 0.26934 0.27230 0.27923 0.27944 0.28097 Eigenvalues --- 0.29627 0.36918 0.37842 0.39032 0.45763 Eigenvalues --- 0.49710 0.56817 0.60191 0.72423 0.75603 Eigenvalues --- 0.77077 Eigenvectors required to have negative eigenvalues: R4 D32 D24 R19 D7 1 -0.77548 0.19689 -0.18915 0.18680 -0.17453 D1 D33 D26 R11 D8 1 0.16638 0.16503 -0.15612 -0.14439 -0.14409 RFO step: Lambda0=6.577303389D-10 Lambda=-1.04510577D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027456 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81293 -0.00001 0.00000 -0.00002 -0.00002 2.81291 R2 2.62392 0.00001 0.00000 0.00000 0.00000 2.62392 R3 2.06273 -0.00001 0.00000 -0.00002 -0.00002 2.06271 R4 3.67326 0.00001 0.00000 -0.00021 -0.00021 3.67305 R5 2.81185 0.00001 0.00000 0.00000 0.00000 2.81185 R6 2.53198 0.00000 0.00000 0.00001 0.00001 2.53199 R7 2.79268 0.00002 0.00000 0.00001 0.00001 2.79270 R8 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R9 2.62292 0.00004 0.00000 0.00004 0.00004 2.62296 R10 2.06303 0.00001 0.00000 0.00001 0.00001 2.06304 R11 2.66846 -0.00001 0.00000 -0.00001 -0.00001 2.66846 R12 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R13 2.05118 0.00000 0.00000 0.00001 0.00001 2.05118 R14 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R15 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R16 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R17 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.70169 0.00000 0.00000 0.00000 0.00000 2.70170 R19 2.78067 0.00000 0.00000 0.00001 0.00001 2.78068 A1 2.08772 -0.00001 0.00000 -0.00006 -0.00006 2.08767 A2 2.04568 0.00001 0.00000 0.00003 0.00003 2.04571 A3 1.58661 -0.00001 0.00000 0.00015 0.00015 1.58676 A4 2.11554 -0.00001 0.00000 0.00004 0.00004 2.11558 A5 1.70023 0.00004 0.00000 0.00008 0.00008 1.70031 A6 1.66710 -0.00002 0.00000 -0.00029 -0.00029 1.66681 A7 2.01233 0.00000 0.00000 0.00004 0.00004 2.01237 A8 2.10578 0.00000 0.00000 -0.00002 -0.00002 2.10577 A9 2.16493 0.00000 0.00000 -0.00002 -0.00002 2.16491 A10 2.01074 0.00001 0.00000 -0.00001 -0.00001 2.01073 A11 2.15254 0.00000 0.00000 -0.00001 -0.00001 2.15254 A12 2.11989 0.00000 0.00000 0.00001 0.00001 2.11991 A13 2.09839 -0.00001 0.00000 -0.00002 -0.00002 2.09837 A14 2.03309 0.00001 0.00000 0.00001 0.00001 2.03310 A15 2.09271 0.00001 0.00000 0.00000 0.00000 2.09271 A16 2.09100 -0.00001 0.00000 0.00001 0.00001 2.09101 A17 2.10144 0.00000 0.00000 -0.00001 -0.00001 2.10142 A18 2.08280 0.00000 0.00000 -0.00001 -0.00001 2.08280 A19 2.06051 0.00002 0.00000 0.00002 0.00002 2.06053 A20 2.11451 -0.00001 0.00000 -0.00002 -0.00002 2.11449 A21 2.09726 -0.00001 0.00000 -0.00002 -0.00002 2.09724 A22 2.15853 0.00000 0.00000 0.00001 0.00001 2.15853 A23 2.15392 0.00000 0.00000 -0.00001 -0.00001 2.15391 A24 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A26 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.24490 0.00001 0.00000 0.00001 0.00001 2.24490 A29 2.08077 0.00003 0.00000 0.00004 0.00004 2.08081 D1 0.53467 0.00000 0.00000 0.00011 0.00011 0.53477 D2 -2.58960 0.00000 0.00000 0.00006 0.00006 -2.58954 D3 -2.88159 0.00000 0.00000 0.00018 0.00018 -2.88141 D4 0.27734 0.00000 0.00000 0.00013 0.00013 0.27747 D5 -1.19427 -0.00003 0.00000 -0.00006 -0.00006 -1.19433 D6 1.96465 -0.00003 0.00000 -0.00011 -0.00011 1.96454 D7 -0.51193 0.00000 0.00000 -0.00004 -0.00004 -0.51196 D8 2.78763 0.00000 0.00000 0.00011 0.00011 2.78774 D9 2.91558 0.00000 0.00000 -0.00011 -0.00011 2.91547 D10 -0.06805 0.00000 0.00000 0.00003 0.00003 -0.06802 D11 1.15134 0.00001 0.00000 0.00017 0.00017 1.15151 D12 -1.83229 0.00000 0.00000 0.00032 0.00032 -1.83198 D13 1.19743 -0.00004 0.00000 -0.00073 -0.00073 1.19670 D14 -0.89755 -0.00003 0.00000 -0.00070 -0.00070 -0.89825 D15 -3.03590 -0.00002 0.00000 -0.00070 -0.00070 -3.03660 D16 -0.07301 -0.00001 0.00000 -0.00014 -0.00014 -0.07315 D17 3.07370 0.00000 0.00000 -0.00012 -0.00012 3.07358 D18 3.05059 -0.00001 0.00000 -0.00009 -0.00009 3.05050 D19 -0.08589 0.00000 0.00000 -0.00007 -0.00007 -0.08596 D20 3.11134 0.00000 0.00000 0.00001 0.00001 3.11135 D21 -0.02715 0.00000 0.00000 0.00003 0.00003 -0.02712 D22 -0.01134 0.00000 0.00000 -0.00005 -0.00005 -0.01139 D23 3.13335 0.00000 0.00000 -0.00002 -0.00002 3.13333 D24 -0.41284 0.00001 0.00000 0.00012 0.00012 -0.41272 D25 3.09120 0.00001 0.00000 0.00016 0.00016 3.09136 D26 2.72374 0.00000 0.00000 0.00010 0.00010 2.72384 D27 -0.05540 0.00000 0.00000 0.00014 0.00014 -0.05526 D28 0.00050 0.00000 0.00000 -0.00002 -0.00002 0.00048 D29 3.12881 0.00000 0.00000 -0.00002 -0.00002 3.12879 D30 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D31 -0.00736 0.00000 0.00000 0.00000 0.00000 -0.00736 D32 0.46928 0.00000 0.00000 -0.00005 -0.00005 0.46922 D33 -2.80831 0.00000 0.00000 -0.00011 -0.00011 -2.80842 D34 -3.04712 -0.00001 0.00000 -0.00009 -0.00009 -3.04721 D35 -0.04152 -0.00001 0.00000 -0.00015 -0.00015 -0.04167 D36 0.00408 -0.00001 0.00000 0.00002 0.00002 0.00410 D37 2.98933 0.00000 0.00000 -0.00012 -0.00012 2.98920 D38 -3.00298 -0.00001 0.00000 0.00007 0.00007 -3.00290 D39 -0.01773 0.00000 0.00000 -0.00007 -0.00007 -0.01780 D40 1.85608 -0.00004 0.00000 -0.00040 -0.00040 1.85568 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001196 0.001800 YES RMS Displacement 0.000275 0.001200 YES Predicted change in Energy=-5.192643D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4885 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3885 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0915 -DE/DX = 0.0 ! ! R4 R(1,19) 1.9438 -DE/DX = 0.0 ! ! R5 R(2,3) 1.488 -DE/DX = 0.0 ! ! R6 R(2,14) 1.3399 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4778 -DE/DX = 0.0 ! ! R8 R(3,11) 1.3414 -DE/DX = 0.0 ! ! R9 R(4,5) 1.388 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0917 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4121 -DE/DX = 0.0 ! ! R12 R(5,9) 1.092 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0854 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0793 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0793 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0812 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0808 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4297 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.6177 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.2088 -DE/DX = 0.0 ! ! A3 A(2,1,19) 90.9058 -DE/DX = 0.0 ! ! A4 A(6,1,7) 121.2114 -DE/DX = 0.0 ! ! A5 A(6,1,19) 97.4161 -DE/DX = 0.0 ! ! A6 A(7,1,19) 95.5177 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.2982 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.6526 -DE/DX = 0.0 ! ! A9 A(3,2,14) 124.0412 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.2068 -DE/DX = 0.0 ! ! A11 A(2,3,11) 123.3316 -DE/DX = 0.0 ! ! A12 A(4,3,11) 121.461 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2287 -DE/DX = 0.0 ! ! A14 A(3,4,8) 116.4877 -DE/DX = 0.0 ! ! A15 A(5,4,8) 119.9035 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.8055 -DE/DX = 0.0 ! ! A17 A(4,5,9) 120.4035 -DE/DX = 0.0 ! ! A18 A(6,5,9) 119.3358 -DE/DX = 0.0 ! ! A19 A(1,6,5) 118.0584 -DE/DX = 0.0 ! ! A20 A(1,6,10) 121.1524 -DE/DX = 0.0 ! ! A21 A(5,6,10) 120.1641 -DE/DX = 0.0 ! ! A22 A(3,11,12) 123.6744 -DE/DX = 0.0 ! ! A23 A(3,11,13) 123.4103 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.9115 -DE/DX = 0.0 ! ! A25 A(2,14,15) 123.5169 -DE/DX = 0.0 ! ! A26 A(2,14,16) 123.4456 -DE/DX = 0.0 ! ! A27 A(15,14,16) 113.0373 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.6232 -DE/DX = 0.0 ! ! A29 A(1,19,17) 119.2194 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 30.6341 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -148.3729 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -165.1029 -DE/DX = 0.0 ! ! D4 D(7,1,2,14) 15.8902 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) -68.4266 -DE/DX = 0.0 ! ! D6 D(19,1,2,14) 112.5664 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -29.3312 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 159.7194 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 167.0502 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) -3.8991 -DE/DX = 0.0 ! ! D11 D(19,1,6,5) 65.9667 -DE/DX = 0.0 ! ! D12 D(19,1,6,10) -104.9826 -DE/DX = 0.0 ! ! D13 D(2,1,19,17) 68.6075 -DE/DX = 0.0 ! ! D14 D(6,1,19,17) -51.4256 -DE/DX = 0.0 ! ! D15 D(7,1,19,17) -173.9443 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -4.1831 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) 176.11 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) 174.7859 -DE/DX = 0.0 ! ! D19 D(14,2,3,11) -4.921 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) 178.2668 -DE/DX = 0.0 ! ! D21 D(1,2,14,16) -1.5558 -DE/DX = 0.0 ! ! D22 D(3,2,14,15) -0.6497 -DE/DX = 0.0 ! ! D23 D(3,2,14,16) 179.5277 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -23.6542 -DE/DX = 0.0 ! ! D25 D(2,3,4,8) 177.1129 -DE/DX = 0.0 ! ! D26 D(11,3,4,5) 156.0588 -DE/DX = 0.0 ! ! D27 D(11,3,4,8) -3.1742 -DE/DX = 0.0 ! ! D28 D(2,3,11,12) 0.0286 -DE/DX = 0.0 ! ! D29 D(2,3,11,13) 179.2675 -DE/DX = 0.0 ! ! D30 D(4,3,11,12) -179.6605 -DE/DX = 0.0 ! ! D31 D(4,3,11,13) -0.4217 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) 26.8876 -DE/DX = 0.0 ! ! D33 D(3,4,5,9) -160.9044 -DE/DX = 0.0 ! ! D34 D(8,4,5,6) -174.587 -DE/DX = 0.0 ! ! D35 D(8,4,5,9) -2.379 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 0.2335 -DE/DX = 0.0 ! ! D37 D(4,5,6,10) 171.2757 -DE/DX = 0.0 ! ! D38 D(9,5,6,1) -172.0579 -DE/DX = 0.0 ! ! D39 D(9,5,6,10) -1.0157 -DE/DX = 0.0 ! ! D40 D(18,17,19,1) 106.3456 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687295 1.549589 -0.017719 2 6 0 -1.555489 0.361510 0.206904 3 6 0 -1.047053 -0.914754 -0.364669 4 6 0 0.196641 -0.799343 -1.154525 5 6 0 0.545268 0.411771 -1.736053 6 6 0 0.095181 1.621108 -1.162533 7 1 0 -0.889025 2.436429 0.585850 8 1 0 0.614948 -1.729960 -1.542851 9 1 0 1.266037 0.444064 -2.555710 10 1 0 0.476209 2.571094 -1.523800 11 6 0 -1.660466 -2.095281 -0.193147 12 1 0 -2.571841 -2.219676 0.371489 13 1 0 -1.299046 -3.019879 -0.616643 14 6 0 -2.716836 0.478688 0.864770 15 1 0 -3.395176 -0.346791 1.030228 16 1 0 -3.073505 1.409502 1.282583 17 16 0 1.417455 -0.376619 0.754194 18 8 0 2.772562 -0.472605 0.308729 19 8 0 0.669405 0.820922 1.168365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488539 0.000000 3 C 2.514515 1.487969 0.000000 4 C 2.755204 2.504202 1.477824 0.000000 5 C 2.401356 2.861955 2.485125 1.387989 0.000000 6 C 1.388518 2.487300 2.893420 2.422590 1.412090 7 H 1.091548 2.212027 3.486959 3.831161 3.398186 8 H 3.844126 3.485210 2.194293 1.091708 2.151556 9 H 3.388080 3.949666 3.463731 2.157079 1.091966 10 H 2.159976 3.464881 3.976814 3.402113 2.170829 11 C 3.776627 2.491361 1.341395 2.460193 3.678468 12 H 4.232063 2.778953 2.137693 3.465625 4.591580 13 H 4.648977 3.489668 2.135075 2.730783 4.053492 14 C 2.458588 1.339867 2.498275 3.768191 4.172538 15 H 3.468007 2.136352 2.789624 4.228368 4.873892 16 H 2.721104 2.135356 3.496014 4.638140 4.816964 17 S 2.955689 3.111713 2.759573 2.304841 2.753834 18 O 4.020752 4.408871 3.903642 2.980477 3.150253 19 O 1.943807 2.466905 2.882532 2.871338 2.935721 6 7 8 9 10 6 C 0.000000 7 H 2.165699 0.000000 8 H 3.412398 4.914479 0.000000 9 H 2.167321 4.299210 2.485192 0.000000 10 H 1.085435 2.516471 4.303333 2.492574 0.000000 11 C 4.222980 4.662440 2.670707 4.538105 5.301988 12 H 4.921164 4.955515 3.749686 5.513013 5.986168 13 H 4.876539 5.602268 2.486992 4.726366 5.935777 14 C 3.650003 2.692850 4.666428 5.250158 4.503218 15 H 4.567650 3.771549 4.961350 5.933912 5.479484 16 H 4.007985 2.512363 5.607494 5.873345 4.671782 17 S 3.068088 3.641624 2.784236 3.413490 3.842423 18 O 3.703595 4.684709 3.108792 3.363764 4.230308 19 O 2.530438 2.319027 3.722990 3.790346 3.216859 11 12 13 14 15 11 C 0.000000 12 H 1.079301 0.000000 13 H 1.079285 1.799093 0.000000 14 C 2.976646 2.746910 4.055204 0.000000 15 H 2.750106 2.149306 3.775095 1.081174 0.000000 16 H 4.056841 3.775274 5.135677 1.080831 1.803253 17 S 3.650323 4.411101 4.030558 4.223286 4.820633 18 O 4.747284 5.623064 4.891106 5.598896 6.211070 19 O 3.973192 4.515077 4.670418 3.417005 4.231248 16 17 18 19 16 H 0.000000 17 S 4.861907 0.000000 18 O 6.218297 1.429674 0.000000 19 O 3.790626 1.471469 2.614471 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 -0.679760 -1.554058 0.053018 2 6 0 -1.560117 -0.376544 -0.179750 3 6 0 -1.051958 0.913791 0.359566 4 6 0 0.205031 0.822005 1.131265 5 6 0 0.571782 -0.375470 1.729646 6 6 0 0.121443 -1.598519 1.186190 7 1 0 -0.884624 -2.453497 -0.530520 8 1 0 0.622674 1.762682 1.495311 9 1 0 1.305797 -0.387266 2.538023 10 1 0 0.515152 -2.538837 1.558970 11 6 0 -1.676668 2.086544 0.175912 12 1 0 -2.597850 2.193886 -0.376168 13 1 0 -1.315297 3.021465 0.576148 14 6 0 -2.730956 -0.514237 -0.816477 15 1 0 -3.417885 0.303197 -0.986379 16 1 0 -3.087439 -1.455233 -1.210992 17 16 0 1.398201 0.372011 -0.788668 18 8 0 2.759525 0.485880 -0.367007 19 8 0 0.652408 -0.838337 -1.168234 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5590501 0.9421368 0.8589194 ********************************************************************** 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 -- -1.17074 -1.10937 -1.07009 -1.01844 -0.99499 Alpha occ. eigenvalues -- -0.90241 -0.85086 -0.77492 -0.74983 -0.71957 Alpha occ. eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 Alpha occ. eigenvalues -- -0.54387 -0.52823 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40590 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01498 0.02435 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16323 0.16933 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20749 0.20904 0.21113 0.21596 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26998 0.28011 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32247 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.877191 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.008031 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.900573 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.349595 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.996963 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.353730 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.854869 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828600 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853429 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.827422 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.400743 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838101 13 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838678 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.327613 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839669 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841805 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.810143 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.628692 19 O 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 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.624153 Mulliken charges: 1 1 C 0.122809 2 C -0.008031 3 C 0.099427 4 C -0.349595 5 C 0.003037 6 C -0.353730 7 H 0.145131 8 H 0.171400 9 H 0.146571 10 H 0.172578 11 C -0.400743 12 H 0.161899 13 H 0.161322 14 C -0.327613 15 H 0.160331 16 H 0.158195 17 S 1.189857 18 O -0.628692 19 O -0.624153 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.267941 2 C -0.008031 3 C 0.099427 4 C -0.178195 5 C 0.149608 6 C -0.181152 11 C -0.077521 14 C -0.009088 17 S 1.189857 18 O -0.628692 19 O -0.624153 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4728 Y= 0.3404 Z= 0.0833 Tot= 2.4975 N-N= 3.477619499524D+02 E-N=-6.237513387837D+02 KE=-3.449015005880D+01 1|1| IMPERIAL COLLEGE-CHWS-122|FTS|RPM6|ZDO|C8H8O2S1|TP1414|21-Feb-201 7|0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultraf ine||alternate diels alder endo guess TS PM6||0,1|C,-0.6872948123,1.54 95887175,-0.017719171|C,-1.5554891004,0.3615096489,0.2069044048|C,-1.0 470525168,-0.9147538602,-0.3646687852|C,0.196640647,-0.7993430978,-1.1 545247668|C,0.5452675707,0.4117708881,-1.73605274|C,0.0951813741,1.621 1081871,-1.162533018|H,-0.8890248673,2.4364286144,0.5858503493|H,0.614 9484175,-1.7299600596,-1.5428512946|H,1.2660372304,0.4440637168,-2.555 7097476|H,0.4762091459,2.5710940631,-1.5238004427|C,-1.6604664937,-2.0 952809912,-0.1931469841|H,-2.5718409335,-2.2196762681,0.3714887915|H,- 1.2990462846,-3.0198791872,-0.6166432585|C,-2.7168362564,0.4786876004, 0.8647697099|H,-3.3951763219,-0.3467912843,1.0302279074|H,-3.073504532 1,1.4095022104,1.2825830016|S,1.4174552924,-0.376618852,0.7541943629|O ,2.7725624867,-0.4726050965,0.3087287929|O,0.6694049544,0.8209220499,1 .1683648882||Version=EM64W-G09RevD.01|State=1-A|HF=0.0064407|RMSD=5.24 0e-009|RMSF=1.317e-005|Dipole=-0.9722958,-0.1404045,-0.0197075|PG=C01 [X(C8H8O2S1)]||@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 13:56:10 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo guess TS PM6.chk" --------------------------------------- alternate diels alder endo guess TS PM6 --------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6872948123,1.5495887175,-0.017719171 C,0,-1.5554891004,0.3615096489,0.2069044048 C,0,-1.0470525168,-0.9147538602,-0.3646687852 C,0,0.196640647,-0.7993430978,-1.1545247668 C,0,0.5452675707,0.4117708881,-1.73605274 C,0,0.0951813741,1.6211081871,-1.162533018 H,0,-0.8890248673,2.4364286144,0.5858503493 H,0,0.6149484175,-1.7299600596,-1.5428512946 H,0,1.2660372304,0.4440637168,-2.5557097476 H,0,0.4762091459,2.5710940631,-1.5238004427 C,0,-1.6604664937,-2.0952809912,-0.1931469841 H,0,-2.5718409335,-2.2196762681,0.3714887915 H,0,-1.2990462846,-3.0198791872,-0.6166432585 C,0,-2.7168362564,0.4786876004,0.8647697099 H,0,-3.3951763219,-0.3467912843,1.0302279074 H,0,-3.0735045321,1.4095022104,1.2825830016 S,0,1.4174552924,-0.376618852,0.7541943629 O,0,2.7725624867,-0.4726050965,0.3087287929 O,0,0.6694049544,0.8209220499,1.1683648882 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4885 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0915 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.9438 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.488 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.3399 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4778 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.3414 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.388 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0917 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4121 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.092 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0854 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0793 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0793 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0812 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0808 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4297 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4715 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.6177 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.2088 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 90.9058 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 121.2114 calculate D2E/DX2 analytically ! ! A5 A(6,1,19) 97.4161 calculate D2E/DX2 analytically ! ! A6 A(7,1,19) 95.5177 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.2982 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 120.6526 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 124.0412 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.2068 calculate D2E/DX2 analytically ! ! A11 A(2,3,11) 123.3316 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 121.461 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.2287 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 116.4877 calculate D2E/DX2 analytically ! ! A15 A(5,4,8) 119.9035 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.8055 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 120.4035 calculate D2E/DX2 analytically ! ! A18 A(6,5,9) 119.3358 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 118.0584 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 121.1524 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 120.1641 calculate D2E/DX2 analytically ! ! A22 A(3,11,12) 123.6744 calculate D2E/DX2 analytically ! ! A23 A(3,11,13) 123.4103 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 112.9115 calculate D2E/DX2 analytically ! ! A25 A(2,14,15) 123.5169 calculate D2E/DX2 analytically ! ! A26 A(2,14,16) 123.4456 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 113.0373 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 128.6232 calculate D2E/DX2 analytically ! ! A29 A(1,19,17) 119.2194 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 30.6341 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) -148.3729 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -165.1029 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,14) 15.8902 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) -68.4266 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,14) 112.5664 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -29.3312 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 159.7194 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 167.0502 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) -3.8991 calculate D2E/DX2 analytically ! ! D11 D(19,1,6,5) 65.9667 calculate D2E/DX2 analytically ! ! D12 D(19,1,6,10) -104.9826 calculate D2E/DX2 analytically ! ! D13 D(2,1,19,17) 68.6075 calculate D2E/DX2 analytically ! ! D14 D(6,1,19,17) -51.4256 calculate D2E/DX2 analytically ! ! D15 D(7,1,19,17) -173.9443 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -4.1831 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,11) 176.11 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,4) 174.7859 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,11) -4.921 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,15) 178.2668 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,16) -1.5558 calculate D2E/DX2 analytically ! ! D22 D(3,2,14,15) -0.6497 calculate D2E/DX2 analytically ! ! D23 D(3,2,14,16) 179.5277 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) -23.6542 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,8) 177.1129 calculate D2E/DX2 analytically ! ! D26 D(11,3,4,5) 156.0588 calculate D2E/DX2 analytically ! ! D27 D(11,3,4,8) -3.1742 calculate D2E/DX2 analytically ! ! D28 D(2,3,11,12) 0.0286 calculate D2E/DX2 analytically ! ! D29 D(2,3,11,13) 179.2675 calculate D2E/DX2 analytically ! ! D30 D(4,3,11,12) -179.6605 calculate D2E/DX2 analytically ! ! D31 D(4,3,11,13) -0.4217 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,6) 26.8876 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,9) -160.9044 calculate D2E/DX2 analytically ! ! D34 D(8,4,5,6) -174.587 calculate D2E/DX2 analytically ! ! D35 D(8,4,5,9) -2.379 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) 0.2335 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,10) 171.2757 calculate D2E/DX2 analytically ! ! D38 D(9,5,6,1) -172.0579 calculate D2E/DX2 analytically ! ! D39 D(9,5,6,10) -1.0157 calculate D2E/DX2 analytically ! ! D40 D(18,17,19,1) 106.3456 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 -0.687295 1.549589 -0.017719 2 6 0 -1.555489 0.361510 0.206904 3 6 0 -1.047053 -0.914754 -0.364669 4 6 0 0.196641 -0.799343 -1.154525 5 6 0 0.545268 0.411771 -1.736053 6 6 0 0.095181 1.621108 -1.162533 7 1 0 -0.889025 2.436429 0.585850 8 1 0 0.614948 -1.729960 -1.542851 9 1 0 1.266037 0.444064 -2.555710 10 1 0 0.476209 2.571094 -1.523800 11 6 0 -1.660466 -2.095281 -0.193147 12 1 0 -2.571841 -2.219676 0.371489 13 1 0 -1.299046 -3.019879 -0.616643 14 6 0 -2.716836 0.478688 0.864770 15 1 0 -3.395176 -0.346791 1.030228 16 1 0 -3.073505 1.409502 1.282583 17 16 0 1.417455 -0.376619 0.754194 18 8 0 2.772562 -0.472605 0.308729 19 8 0 0.669405 0.820922 1.168365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488539 0.000000 3 C 2.514515 1.487969 0.000000 4 C 2.755204 2.504202 1.477824 0.000000 5 C 2.401356 2.861955 2.485125 1.387989 0.000000 6 C 1.388518 2.487300 2.893420 2.422590 1.412090 7 H 1.091548 2.212027 3.486959 3.831161 3.398186 8 H 3.844126 3.485210 2.194293 1.091708 2.151556 9 H 3.388080 3.949666 3.463731 2.157079 1.091966 10 H 2.159976 3.464881 3.976814 3.402113 2.170829 11 C 3.776627 2.491361 1.341395 2.460193 3.678468 12 H 4.232063 2.778953 2.137693 3.465625 4.591580 13 H 4.648977 3.489668 2.135075 2.730783 4.053492 14 C 2.458588 1.339867 2.498275 3.768191 4.172538 15 H 3.468007 2.136352 2.789624 4.228368 4.873892 16 H 2.721104 2.135356 3.496014 4.638140 4.816964 17 S 2.955689 3.111713 2.759573 2.304841 2.753834 18 O 4.020752 4.408871 3.903642 2.980477 3.150253 19 O 1.943807 2.466905 2.882532 2.871338 2.935721 6 7 8 9 10 6 C 0.000000 7 H 2.165699 0.000000 8 H 3.412398 4.914479 0.000000 9 H 2.167321 4.299210 2.485192 0.000000 10 H 1.085435 2.516471 4.303333 2.492574 0.000000 11 C 4.222980 4.662440 2.670707 4.538105 5.301988 12 H 4.921164 4.955515 3.749686 5.513013 5.986168 13 H 4.876539 5.602268 2.486992 4.726366 5.935777 14 C 3.650003 2.692850 4.666428 5.250158 4.503218 15 H 4.567650 3.771549 4.961350 5.933912 5.479484 16 H 4.007985 2.512363 5.607494 5.873345 4.671782 17 S 3.068088 3.641624 2.784236 3.413490 3.842423 18 O 3.703595 4.684709 3.108792 3.363764 4.230308 19 O 2.530438 2.319027 3.722990 3.790346 3.216859 11 12 13 14 15 11 C 0.000000 12 H 1.079301 0.000000 13 H 1.079285 1.799093 0.000000 14 C 2.976646 2.746910 4.055204 0.000000 15 H 2.750106 2.149306 3.775095 1.081174 0.000000 16 H 4.056841 3.775274 5.135677 1.080831 1.803253 17 S 3.650323 4.411101 4.030558 4.223286 4.820633 18 O 4.747284 5.623064 4.891106 5.598896 6.211070 19 O 3.973192 4.515077 4.670418 3.417005 4.231248 16 17 18 19 16 H 0.000000 17 S 4.861907 0.000000 18 O 6.218297 1.429674 0.000000 19 O 3.790626 1.471469 2.614471 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 -0.679760 -1.554058 0.053018 2 6 0 -1.560117 -0.376544 -0.179750 3 6 0 -1.051958 0.913791 0.359566 4 6 0 0.205031 0.822005 1.131265 5 6 0 0.571782 -0.375470 1.729646 6 6 0 0.121443 -1.598519 1.186190 7 1 0 -0.884624 -2.453497 -0.530520 8 1 0 0.622674 1.762682 1.495311 9 1 0 1.305797 -0.387266 2.538023 10 1 0 0.515152 -2.538837 1.558970 11 6 0 -1.676668 2.086544 0.175912 12 1 0 -2.597850 2.193886 -0.376168 13 1 0 -1.315297 3.021465 0.576148 14 6 0 -2.730956 -0.514237 -0.816477 15 1 0 -3.417885 0.303197 -0.986379 16 1 0 -3.087439 -1.455233 -1.210992 17 16 0 1.398201 0.372011 -0.788668 18 8 0 2.759525 0.485880 -0.367007 19 8 0 0.652408 -0.838337 -1.168234 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5590501 0.9421368 0.8589194 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 347.7619499524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo guess TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644065495453E-02 A.U. after 2 cycles NFock= 1 Conv=0.70D-09 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.24D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.90D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 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 -- -1.17074 -1.10937 -1.07009 -1.01844 -0.99499 Alpha occ. eigenvalues -- -0.90241 -0.85086 -0.77492 -0.74983 -0.71957 Alpha occ. eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 Alpha occ. eigenvalues -- -0.54387 -0.52823 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40590 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01498 0.02435 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16323 0.16933 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20749 0.20904 0.21113 0.21596 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26998 0.28011 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32247 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.877191 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.008031 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.900573 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.349595 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.996963 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.353730 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.854869 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828600 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853429 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.827422 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.400743 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838101 13 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838678 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.327613 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839669 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841805 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.810143 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.628692 19 O 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 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.624153 Mulliken charges: 1 1 C 0.122809 2 C -0.008031 3 C 0.099427 4 C -0.349595 5 C 0.003037 6 C -0.353730 7 H 0.145131 8 H 0.171400 9 H 0.146571 10 H 0.172578 11 C -0.400743 12 H 0.161899 13 H 0.161322 14 C -0.327613 15 H 0.160331 16 H 0.158195 17 S 1.189857 18 O -0.628692 19 O -0.624153 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.267941 2 C -0.008031 3 C 0.099427 4 C -0.178195 5 C 0.149608 6 C -0.181152 11 C -0.077521 14 C -0.009088 17 S 1.189857 18 O -0.628692 19 O -0.624153 APT charges: 1 1 C 0.338934 2 C -0.023463 3 C 0.219076 4 C -0.612149 5 C 0.309278 6 C -0.744370 7 H 0.145206 8 H 0.185957 9 H 0.163269 10 H 0.217035 11 C -0.519245 12 H 0.170387 13 H 0.218233 14 C -0.397984 15 H 0.166718 16 H 0.215840 17 S 1.275769 18 O -0.762072 19 O -0.566446 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.484140 2 C -0.023463 3 C 0.219076 4 C -0.426192 5 C 0.472547 6 C -0.527335 11 C -0.130626 14 C -0.015426 17 S 1.275769 18 O -0.762072 19 O -0.566446 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4728 Y= 0.3404 Z= 0.0833 Tot= 2.4975 N-N= 3.477619499524D+02 E-N=-6.237513387881D+02 KE=-3.449015006021D+01 Exact polarizability: 120.754 11.410 119.321 18.429 3.484 76.838 Approx polarizability: 95.264 15.572 98.081 20.917 3.371 65.966 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 --- -453.4386 -2.2281 -1.5179 -0.5029 0.1976 0.2608 Low frequencies --- 0.5662 57.3850 91.8824 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2348638 41.3911224 34.4031162 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 -- -453.4386 57.3850 91.8824 Red. masses -- 9.1960 3.7856 7.4141 Frc consts -- 1.1140 0.0073 0.0369 IR Inten -- 35.5143 0.1065 6.8370 Atom AN X Y Z X Y Z X Y Z 1 6 -0.35 -0.17 0.37 -0.02 0.01 0.08 -0.03 -0.05 0.01 2 6 -0.01 -0.03 0.04 0.04 0.03 -0.04 0.04 0.01 -0.01 3 6 -0.01 -0.02 0.02 -0.02 0.01 0.06 0.10 -0.02 0.01 4 6 -0.20 0.01 0.32 0.04 0.04 -0.03 0.03 -0.11 0.11 5 6 0.00 0.08 0.01 0.03 0.06 0.01 -0.06 -0.15 0.10 6 6 -0.07 -0.05 -0.04 -0.02 0.04 0.08 -0.10 -0.11 0.06 7 1 -0.28 -0.10 0.24 -0.05 -0.03 0.14 -0.07 -0.03 0.00 8 1 -0.11 0.04 0.14 0.07 0.05 -0.09 0.06 -0.15 0.15 9 1 0.19 -0.05 -0.16 0.06 0.08 -0.02 -0.10 -0.20 0.13 10 1 0.24 0.03 -0.12 -0.06 0.05 0.14 -0.18 -0.14 0.07 11 6 0.01 -0.01 -0.02 -0.14 -0.02 0.25 0.25 0.04 -0.13 12 1 0.05 0.00 -0.08 -0.20 -0.03 0.35 0.33 0.12 -0.24 13 1 -0.01 -0.01 0.01 -0.18 -0.04 0.32 0.32 0.02 -0.13 14 6 0.00 0.02 -0.02 0.16 0.07 -0.27 0.06 0.09 -0.06 15 1 0.08 0.05 -0.14 0.22 0.09 -0.40 0.11 0.13 -0.07 16 1 -0.04 0.02 0.03 0.21 0.08 -0.34 0.01 0.12 -0.08 17 16 0.09 -0.04 -0.11 -0.02 -0.05 -0.04 -0.11 -0.01 0.00 18 8 0.02 0.04 -0.02 -0.01 0.01 -0.08 -0.09 0.41 -0.20 19 8 0.27 0.16 -0.27 0.00 -0.09 0.04 0.06 -0.16 0.13 4 5 6 A A A Frequencies -- 145.7807 175.7915 223.0542 Red. masses -- 6.3131 10.7340 5.6746 Frc consts -- 0.0790 0.1954 0.1663 IR Inten -- 4.2278 6.3212 16.4670 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.10 0.00 -0.01 0.04 0.20 0.11 -0.16 2 6 0.06 -0.04 0.05 0.04 0.02 0.03 0.10 0.08 -0.03 3 6 0.04 -0.03 0.05 0.06 0.03 0.00 -0.04 0.09 0.09 4 6 -0.01 -0.01 0.14 0.11 0.02 -0.10 -0.19 0.08 0.29 5 6 0.07 -0.01 0.09 0.20 0.02 -0.14 -0.10 0.05 0.13 6 6 0.13 -0.02 0.05 0.14 0.01 -0.06 0.12 0.06 -0.10 7 1 0.06 -0.05 0.13 -0.10 -0.03 0.11 0.21 0.13 -0.20 8 1 -0.07 -0.01 0.19 0.16 0.02 -0.15 -0.23 0.07 0.35 9 1 0.08 0.00 0.08 0.33 0.04 -0.25 -0.19 0.02 0.21 10 1 0.19 -0.01 0.01 0.19 0.02 -0.09 0.21 0.07 -0.20 11 6 0.15 -0.01 -0.17 0.10 0.05 0.01 -0.05 0.07 0.00 12 1 0.23 -0.01 -0.30 0.08 0.08 0.06 0.06 0.05 -0.19 13 1 0.16 0.01 -0.23 0.16 0.04 -0.02 -0.18 0.07 0.11 14 6 0.19 -0.03 -0.18 0.05 0.07 0.01 0.06 0.01 0.06 15 1 0.24 -0.02 -0.33 0.09 0.10 -0.01 -0.06 -0.06 0.22 16 1 0.26 -0.03 -0.25 0.00 0.08 0.02 0.14 0.01 -0.01 17 16 -0.14 0.10 0.02 -0.13 -0.07 -0.12 -0.04 -0.11 -0.05 18 8 -0.09 -0.22 -0.04 -0.34 0.12 0.55 -0.06 -0.06 -0.05 19 8 -0.23 0.17 -0.06 0.03 -0.16 -0.14 0.06 -0.16 -0.08 7 8 9 A A A Frequencies -- 261.7605 307.3403 329.2972 Red. masses -- 4.4656 12.7278 2.6943 Frc consts -- 0.1803 0.7083 0.1721 IR Inten -- 0.1906 57.4123 7.4899 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.01 -0.05 -0.05 0.02 -0.04 0.04 0.01 2 6 -0.10 0.00 0.07 0.03 -0.01 -0.03 -0.06 0.03 -0.01 3 6 -0.10 0.00 0.07 0.00 0.00 -0.01 -0.07 0.04 -0.01 4 6 -0.07 0.03 0.03 -0.01 0.00 -0.01 -0.04 0.00 -0.02 5 6 0.19 0.01 -0.17 0.06 -0.03 -0.09 0.02 0.01 -0.05 6 6 0.19 0.01 -0.17 -0.01 -0.04 -0.03 0.00 0.01 -0.04 7 1 -0.18 0.00 0.06 -0.05 -0.03 -0.02 -0.06 0.03 0.01 8 1 -0.15 0.04 0.09 -0.06 -0.01 0.08 -0.05 0.00 -0.01 9 1 0.37 0.01 -0.33 0.17 -0.05 -0.19 0.07 0.02 -0.10 10 1 0.36 0.02 -0.34 0.05 -0.04 -0.07 0.04 0.01 -0.08 11 6 -0.06 0.00 -0.11 -0.06 -0.04 -0.05 0.14 0.17 0.10 12 1 -0.03 -0.05 -0.17 -0.04 -0.10 -0.10 0.15 0.43 0.15 13 1 -0.06 0.05 -0.23 -0.15 -0.01 -0.03 0.37 0.05 0.18 14 6 -0.04 0.10 -0.08 -0.04 0.16 0.05 -0.01 -0.24 -0.05 15 1 0.02 0.15 -0.10 0.06 0.27 0.15 -0.18 -0.42 -0.17 16 1 -0.05 0.15 -0.18 -0.20 0.23 0.03 0.22 -0.36 0.03 17 16 0.01 -0.08 0.14 -0.18 0.30 -0.02 -0.03 0.01 0.04 18 8 0.05 0.06 -0.06 -0.05 -0.35 -0.06 0.00 -0.03 -0.02 19 8 -0.03 -0.05 0.11 0.49 -0.25 0.21 0.06 -0.03 0.01 10 11 12 A A A Frequencies -- 340.1582 402.0471 429.1231 Red. masses -- 11.7708 2.5724 3.0364 Frc consts -- 0.8025 0.2450 0.3294 IR Inten -- 82.0575 0.1825 7.8705 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.08 -0.03 -0.03 0.05 -0.02 0.04 0.05 -0.03 2 6 -0.16 0.00 0.14 0.07 0.12 0.03 -0.12 -0.03 0.20 3 6 -0.15 -0.03 0.21 0.04 0.12 0.08 -0.11 -0.04 0.19 4 6 -0.13 -0.06 0.14 0.05 0.00 0.05 0.07 -0.01 -0.09 5 6 0.03 -0.09 -0.01 0.08 -0.08 -0.10 -0.05 0.01 0.06 6 6 -0.02 -0.07 0.01 -0.14 -0.06 0.03 -0.03 0.03 0.03 7 1 0.02 0.11 -0.10 -0.10 0.09 -0.06 0.13 0.10 -0.13 8 1 -0.12 -0.09 0.16 0.14 -0.05 0.08 0.16 -0.01 -0.21 9 1 0.17 -0.11 -0.13 0.25 -0.17 -0.25 -0.12 0.02 0.12 10 1 -0.04 -0.10 -0.07 -0.36 -0.11 0.13 -0.05 0.01 0.02 11 6 0.03 0.03 -0.06 -0.12 0.01 -0.08 0.02 -0.01 -0.06 12 1 0.09 0.06 -0.15 -0.08 -0.24 -0.20 -0.12 -0.07 0.17 13 1 0.13 0.04 -0.19 -0.35 0.13 -0.16 0.27 0.08 -0.50 14 6 -0.02 -0.05 -0.10 0.10 -0.09 0.04 0.00 0.02 -0.05 15 1 -0.12 -0.13 -0.08 -0.10 -0.27 0.02 -0.09 -0.02 0.13 16 1 0.19 -0.04 -0.33 0.32 -0.19 0.06 0.22 0.11 -0.46 17 16 0.19 0.09 -0.37 -0.01 -0.01 0.02 0.00 0.00 0.01 18 8 0.04 -0.01 0.14 0.00 0.00 0.00 0.02 0.00 -0.01 19 8 -0.13 0.00 0.42 0.00 0.00 -0.03 0.10 -0.03 -0.15 13 14 15 A A A Frequencies -- 454.9071 492.4381 550.1901 Red. masses -- 2.7983 3.6328 3.5548 Frc consts -- 0.3412 0.5190 0.6340 IR Inten -- 7.3018 3.6329 2.4774 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 -0.06 -0.12 0.14 -0.01 0.09 0.18 0.11 2 6 -0.03 -0.05 -0.13 -0.12 0.09 -0.05 -0.09 0.06 -0.03 3 6 -0.03 -0.13 0.06 0.18 -0.05 0.01 -0.08 0.04 -0.04 4 6 -0.03 0.03 0.09 0.17 0.01 0.08 -0.05 -0.20 -0.06 5 6 0.17 0.06 -0.02 0.04 0.01 0.15 0.11 -0.11 0.12 6 6 -0.13 0.12 0.10 0.02 0.14 -0.12 0.10 -0.07 0.14 7 1 0.16 -0.03 0.00 -0.14 0.10 0.03 0.12 0.18 0.07 8 1 -0.10 0.09 0.01 0.14 0.03 0.06 -0.04 -0.19 -0.08 9 1 0.41 0.01 -0.24 -0.12 -0.12 0.29 0.14 0.05 0.08 10 1 -0.40 0.08 0.29 0.13 0.08 -0.35 0.00 -0.15 0.02 11 6 0.08 -0.08 0.01 0.02 -0.16 0.00 -0.07 0.06 -0.03 12 1 0.23 0.05 -0.19 -0.05 -0.41 0.03 0.11 0.11 -0.33 13 1 0.07 -0.15 0.20 -0.16 -0.05 -0.11 -0.26 0.01 0.26 14 6 -0.10 0.01 -0.03 -0.11 -0.08 -0.07 -0.10 0.03 -0.04 15 1 -0.17 0.02 0.27 -0.20 -0.21 -0.30 0.07 0.09 -0.40 16 1 -0.10 0.09 -0.22 0.02 -0.22 0.12 -0.27 -0.06 0.32 17 16 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.01 18 8 0.00 0.00 0.00 -0.02 -0.01 0.01 0.02 0.01 0.00 19 8 0.01 0.00 -0.04 0.02 -0.02 0.03 0.04 -0.02 -0.10 16 17 18 A A A Frequencies -- 599.2492 604.6231 721.5816 Red. masses -- 1.1493 1.4052 3.4746 Frc consts -- 0.2432 0.3027 1.0659 IR Inten -- 6.5082 4.0106 4.1211 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.03 -0.01 0.03 0.06 0.05 0.05 -0.01 2 6 -0.01 -0.01 0.00 0.02 0.04 -0.09 -0.16 -0.05 0.26 3 6 0.02 0.00 -0.04 0.02 0.02 -0.08 0.18 0.03 -0.26 4 6 -0.04 0.00 0.06 -0.02 -0.06 0.00 -0.03 0.05 0.06 5 6 0.04 -0.01 -0.02 0.04 -0.03 0.04 0.00 0.00 -0.07 6 6 -0.03 0.00 0.02 0.05 -0.03 0.03 -0.03 -0.04 0.05 7 1 0.08 0.03 -0.06 -0.10 -0.02 0.16 0.25 0.17 -0.26 8 1 -0.12 0.00 0.14 -0.08 -0.06 0.08 -0.23 0.03 0.33 9 1 0.09 -0.02 -0.07 0.01 0.02 0.06 0.04 0.00 -0.10 10 1 -0.11 -0.02 0.07 0.03 -0.05 -0.01 -0.06 -0.04 0.08 11 6 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 -0.03 0.03 12 1 -0.31 -0.08 0.51 -0.22 -0.04 0.30 0.04 -0.01 -0.02 13 1 0.30 0.08 -0.45 0.12 0.06 -0.24 -0.21 -0.10 0.39 14 6 -0.01 0.00 0.00 -0.03 0.01 0.00 -0.01 0.01 -0.04 15 1 0.16 0.08 -0.30 -0.32 -0.12 0.54 -0.07 -0.03 0.03 16 1 -0.18 -0.06 0.30 0.22 0.11 -0.47 0.21 0.08 -0.41 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.02 -0.02 19 20 21 A A A Frequencies -- 783.7434 824.2777 840.9441 Red. masses -- 1.3365 5.2223 3.0409 Frc consts -- 0.4837 2.0905 1.2670 IR Inten -- 115.6891 0.1226 1.2001 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 0.09 0.10 0.14 -0.04 0.18 0.03 2 6 0.01 -0.01 -0.02 -0.04 0.08 -0.15 0.09 0.11 0.05 3 6 0.01 0.01 -0.02 0.04 -0.04 0.15 -0.02 -0.15 -0.03 4 6 0.00 -0.02 0.01 0.06 0.21 0.02 -0.12 -0.06 -0.09 5 6 -0.03 0.01 0.04 -0.19 0.01 -0.24 -0.06 0.02 -0.04 6 6 -0.06 -0.02 0.03 0.11 -0.27 0.13 -0.05 0.02 0.01 7 1 0.40 0.14 -0.34 0.16 0.19 -0.04 -0.21 0.22 0.02 8 1 0.31 -0.01 -0.36 0.03 0.12 0.25 -0.31 0.02 -0.04 9 1 0.32 -0.04 -0.28 -0.27 0.14 -0.14 0.07 0.14 -0.16 10 1 0.41 0.04 -0.31 0.25 -0.16 0.19 0.14 -0.01 -0.29 11 6 0.00 0.01 0.00 0.09 -0.08 0.04 0.04 -0.18 -0.01 12 1 -0.04 -0.01 0.05 0.11 -0.30 -0.06 0.06 0.08 0.05 13 1 -0.01 0.02 -0.02 -0.02 0.02 -0.13 0.33 -0.33 0.12 14 6 0.00 0.00 -0.01 -0.14 0.02 -0.06 0.13 0.07 0.09 15 1 -0.02 0.00 0.06 -0.29 -0.12 -0.08 -0.01 -0.10 -0.02 16 1 -0.01 0.01 -0.02 -0.08 -0.07 0.06 0.40 -0.10 0.21 17 16 -0.01 -0.04 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 18 8 -0.05 -0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 19 8 0.03 0.07 0.06 0.00 -0.01 -0.02 -0.01 -0.01 0.00 22 23 24 A A A Frequencies -- 863.5737 920.2212 945.9335 Red. masses -- 2.6212 1.4090 1.5571 Frc consts -- 1.1517 0.7030 0.8209 IR Inten -- 4.6648 4.4281 7.6725 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.01 -0.03 0.00 0.02 0.01 0.14 0.02 2 6 0.00 -0.02 -0.02 0.02 -0.01 -0.02 0.01 -0.04 0.01 3 6 0.01 0.03 0.00 -0.03 0.01 0.03 0.00 0.00 -0.01 4 6 0.02 0.02 0.02 0.06 -0.01 -0.07 0.03 0.04 0.03 5 6 -0.05 -0.01 0.04 0.08 -0.01 -0.04 -0.02 -0.02 -0.03 6 6 -0.09 0.02 0.08 -0.08 0.03 0.04 -0.02 -0.02 -0.01 7 1 -0.04 -0.12 0.12 0.25 0.07 -0.19 -0.28 0.07 0.20 8 1 -0.05 -0.01 0.18 -0.47 -0.01 0.55 0.16 0.01 -0.05 9 1 0.34 -0.07 -0.31 -0.27 0.01 0.27 -0.03 -0.10 -0.02 10 1 0.62 0.09 -0.44 0.28 0.05 -0.26 -0.05 -0.09 -0.17 11 6 0.00 0.03 0.01 -0.01 0.02 0.01 -0.02 -0.01 -0.02 12 1 -0.02 -0.04 0.02 0.04 0.00 -0.08 -0.02 0.15 0.02 13 1 -0.05 0.06 -0.04 -0.03 0.05 -0.05 0.10 -0.08 0.06 14 6 -0.01 -0.02 -0.01 0.02 -0.02 0.00 0.04 -0.13 -0.01 15 1 0.02 0.02 0.05 0.09 0.06 0.08 0.44 0.33 0.29 16 1 -0.07 0.02 -0.05 -0.09 0.03 -0.01 -0.48 0.20 -0.21 17 16 0.01 0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 18 8 0.14 0.03 0.04 -0.03 0.00 -0.01 -0.01 0.00 0.00 19 8 -0.11 -0.18 -0.10 0.02 0.04 0.01 0.01 0.01 0.00 25 26 27 A A A Frequencies -- 950.0948 981.7895 988.0772 Red. masses -- 1.5577 1.6255 1.5650 Frc consts -- 0.8285 0.9232 0.9002 IR Inten -- 3.4857 13.3732 44.1575 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 0.08 -0.02 -0.05 0.09 0.00 -0.06 2 6 0.00 0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.02 3 6 -0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 4 6 0.09 0.07 0.07 0.09 0.01 -0.04 -0.05 0.00 0.04 5 6 0.05 -0.02 -0.01 -0.09 -0.01 0.07 0.08 -0.01 -0.08 6 6 -0.01 -0.03 0.02 0.00 0.00 0.01 -0.09 -0.01 0.07 7 1 0.14 0.03 -0.12 -0.35 -0.21 0.41 -0.37 -0.20 0.41 8 1 0.19 0.03 0.00 -0.20 -0.04 0.41 0.20 0.01 -0.28 9 1 -0.16 -0.15 0.19 0.39 -0.10 -0.36 -0.35 0.03 0.31 10 1 0.05 -0.03 -0.03 0.09 0.03 0.00 0.36 0.04 -0.25 11 6 -0.12 -0.04 -0.08 -0.04 -0.01 -0.01 0.02 0.01 0.00 12 1 -0.07 0.65 0.07 0.03 0.20 -0.06 -0.03 -0.09 0.05 13 1 0.42 -0.31 0.19 0.12 -0.06 0.01 -0.10 0.03 0.04 14 6 -0.02 0.04 0.00 -0.03 0.03 0.00 -0.02 0.03 0.00 15 1 -0.14 -0.10 -0.06 -0.08 -0.06 -0.15 -0.09 -0.07 -0.14 16 1 0.12 -0.06 0.07 0.08 -0.03 0.01 0.12 -0.04 0.01 17 16 0.00 0.01 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 18 8 0.02 0.00 0.01 -0.07 -0.01 -0.02 -0.03 -0.01 -0.01 19 8 -0.01 -0.02 -0.01 0.05 0.07 0.01 0.02 0.03 0.00 28 29 30 A A A Frequencies -- 1026.0088 1039.1539 1137.3072 Red. masses -- 1.3821 1.3604 1.5414 Frc consts -- 0.8572 0.8655 1.1747 IR Inten -- 50.1199 115.9667 13.2753 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.05 0.05 2 6 -0.01 -0.01 0.02 0.02 0.01 -0.05 0.00 -0.02 0.00 3 6 0.03 0.01 -0.05 0.01 0.00 -0.01 0.03 0.03 0.02 4 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.07 0.00 5 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.04 -0.10 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 7 1 -0.03 0.00 0.01 0.06 0.01 -0.03 0.48 -0.25 0.33 8 1 0.06 0.00 -0.08 0.02 0.00 -0.03 0.42 -0.39 0.29 9 1 -0.03 0.01 0.03 -0.01 0.00 0.01 -0.10 -0.14 -0.06 10 1 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.07 0.22 0.16 11 6 -0.08 -0.02 0.14 -0.02 -0.01 0.04 -0.01 -0.02 -0.01 12 1 0.34 0.08 -0.55 0.11 0.03 -0.17 -0.01 0.02 0.01 13 1 0.33 0.11 -0.56 0.11 0.03 -0.18 0.07 -0.06 0.03 14 6 0.02 0.01 -0.05 -0.07 -0.03 0.14 0.00 0.01 0.00 15 1 -0.10 -0.04 0.18 0.30 0.13 -0.57 0.00 0.00 0.01 16 1 -0.09 -0.04 0.18 0.30 0.13 -0.58 0.04 -0.02 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1146.7226 1160.5855 1182.5668 Red. masses -- 1.4845 11.2016 1.0783 Frc consts -- 1.1502 8.8897 0.8885 IR Inten -- 40.8231 201.0489 2.6765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 -0.05 -0.09 0.00 0.05 -0.02 -0.01 -0.02 2 6 -0.02 0.10 0.00 0.02 -0.04 -0.02 0.00 -0.03 0.00 3 6 0.07 0.03 0.05 -0.02 -0.01 -0.01 0.04 0.03 0.03 4 6 -0.04 -0.06 -0.01 0.00 0.05 0.02 -0.02 0.02 -0.01 5 6 0.01 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.01 6 6 0.01 0.00 0.03 0.03 0.01 0.00 0.00 -0.02 0.01 7 1 -0.30 0.16 -0.28 0.33 -0.07 0.00 0.15 -0.14 0.11 8 1 0.15 -0.18 0.12 -0.08 0.17 -0.26 0.15 -0.10 0.13 9 1 0.01 0.49 0.00 0.01 -0.23 -0.01 0.05 0.70 -0.01 10 1 0.33 0.28 0.39 -0.23 -0.21 -0.28 -0.31 -0.32 -0.43 11 6 -0.02 -0.04 -0.02 0.00 0.02 0.01 -0.01 -0.01 -0.01 12 1 0.00 0.09 0.01 0.00 -0.01 0.00 0.00 0.05 0.01 13 1 0.16 -0.13 0.07 -0.05 0.06 -0.05 0.05 -0.03 0.02 14 6 -0.01 -0.05 -0.02 0.01 0.02 0.01 -0.01 0.00 0.00 15 1 0.08 0.06 0.04 -0.01 -0.01 0.03 -0.03 -0.02 -0.02 16 1 -0.20 0.07 -0.09 0.10 -0.04 0.04 0.01 -0.01 0.01 17 16 0.02 0.01 0.01 0.33 0.14 0.11 0.00 0.00 0.00 18 8 -0.04 0.00 -0.01 -0.53 -0.05 -0.16 0.00 0.00 0.00 19 8 0.00 -0.01 -0.01 -0.11 -0.21 -0.08 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1244.5159 1305.5589 1328.9150 Red. masses -- 1.3881 1.3337 1.2449 Frc consts -- 1.2667 1.3394 1.2953 IR Inten -- 0.2999 15.3203 17.5539 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.02 -0.05 0.08 -0.03 0.01 0.02 0.03 2 6 0.03 -0.12 -0.02 -0.01 -0.06 -0.01 0.04 -0.07 0.01 3 6 -0.08 -0.04 -0.05 -0.02 -0.04 -0.02 0.07 0.01 0.04 4 6 0.02 0.02 0.01 0.07 -0.01 0.05 -0.02 -0.04 0.00 5 6 0.01 0.02 0.00 -0.01 -0.05 0.00 -0.02 -0.01 -0.03 6 6 0.00 0.02 0.01 -0.02 -0.04 -0.04 0.00 0.04 -0.01 7 1 -0.43 0.35 -0.32 0.11 -0.07 0.12 -0.10 0.11 -0.07 8 1 0.47 -0.33 0.39 -0.11 0.12 -0.10 -0.12 0.05 -0.10 9 1 0.01 0.05 0.00 0.02 0.43 -0.02 -0.03 -0.01 -0.03 10 1 -0.02 0.01 -0.02 0.21 0.21 0.32 -0.03 0.01 -0.03 11 6 0.02 0.03 0.02 0.01 0.00 0.01 0.00 -0.03 0.00 12 1 0.00 -0.10 -0.02 0.00 0.34 0.06 0.02 0.50 0.10 13 1 -0.11 0.09 -0.05 -0.33 0.20 -0.17 -0.32 0.18 -0.17 14 6 0.00 0.04 0.01 0.00 0.01 0.00 0.02 0.01 0.02 15 1 -0.07 -0.06 -0.05 0.18 0.19 0.13 -0.33 -0.35 -0.25 16 1 0.14 -0.05 0.05 0.32 -0.18 0.13 -0.36 0.22 -0.14 17 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.2638 1371.2655 1435.2536 Red. masses -- 1.3859 2.4109 4.2101 Frc consts -- 1.4755 2.6710 5.1098 IR Inten -- 5.1359 31.9771 6.5392 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.07 0.01 -0.01 -0.05 -0.04 0.16 -0.13 0.15 2 6 -0.04 0.06 -0.01 -0.02 0.22 0.04 -0.03 0.13 0.01 3 6 0.06 -0.01 0.03 -0.15 -0.13 -0.11 -0.11 -0.06 -0.07 4 6 -0.06 0.00 -0.04 0.03 0.06 0.01 0.19 -0.13 0.17 5 6 0.00 0.04 -0.01 0.03 0.02 0.04 -0.13 -0.12 -0.16 6 6 0.03 0.03 0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 7 1 -0.12 0.06 -0.11 0.28 -0.24 0.18 -0.19 0.21 -0.19 8 1 0.09 -0.10 0.07 0.33 -0.18 0.24 -0.26 0.19 -0.27 9 1 -0.02 -0.29 0.00 0.03 0.03 0.03 -0.08 0.44 -0.14 10 1 -0.15 -0.15 -0.22 0.02 -0.04 0.01 -0.24 -0.04 -0.32 11 6 0.02 -0.06 0.00 0.06 -0.05 0.03 -0.01 0.03 0.00 12 1 0.03 0.45 0.10 0.04 0.18 0.05 -0.03 -0.12 -0.04 13 1 -0.32 0.15 -0.17 -0.39 0.19 -0.19 0.01 0.00 0.01 14 6 -0.05 -0.02 -0.03 0.07 -0.03 0.03 -0.01 -0.01 -0.01 15 1 0.27 0.31 0.21 -0.08 -0.14 -0.07 0.05 0.08 0.05 16 1 0.31 -0.21 0.12 -0.37 0.24 -0.13 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1500.0087 1604.9788 1763.8563 Red. masses -- 10.2225 8.7254 9.9427 Frc consts -- 13.5518 13.2426 18.2255 IR Inten -- 258.5515 48.7745 7.7344 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.02 0.22 0.26 -0.06 0.29 0.00 -0.02 0.00 2 6 -0.03 0.01 0.00 0.01 0.04 0.01 -0.26 -0.10 -0.16 3 6 0.00 0.04 0.03 0.03 0.03 0.02 -0.27 0.57 -0.07 4 6 0.11 -0.29 0.03 -0.18 0.34 -0.19 0.05 -0.02 0.04 5 6 0.04 0.52 0.01 0.11 -0.39 0.17 0.01 -0.02 0.00 6 6 -0.29 -0.28 -0.39 -0.23 0.04 -0.31 0.02 0.01 0.02 7 1 0.12 0.01 0.23 -0.04 0.18 0.02 -0.06 0.00 -0.04 8 1 -0.02 -0.20 0.17 0.12 0.08 0.08 -0.09 0.08 -0.06 9 1 -0.06 0.09 0.05 0.12 0.30 0.09 0.00 0.01 0.03 10 1 -0.10 0.01 0.01 0.09 0.28 0.18 0.00 -0.01 0.01 11 6 -0.02 -0.01 -0.02 0.04 -0.06 0.01 0.23 -0.43 0.06 12 1 -0.01 0.05 -0.02 0.05 0.03 0.03 0.22 -0.01 0.13 13 1 0.02 -0.03 0.03 -0.03 -0.02 -0.02 -0.08 -0.23 -0.09 14 6 -0.03 0.00 -0.02 -0.06 0.00 -0.03 0.21 0.03 0.11 15 1 0.02 0.04 0.02 -0.02 0.05 0.02 0.07 -0.10 0.02 16 1 0.00 -0.02 0.01 0.00 -0.03 -0.01 0.07 0.09 0.05 17 16 0.01 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.08 -0.08 0.02 -0.01 0.00 0.00 0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1768.2114 2723.4211 2729.5738 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0623 4.7830 4.8046 IR Inten -- 6.9916 37.0956 41.5822 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 2 6 0.54 0.04 0.30 0.00 0.01 0.00 0.00 0.00 0.00 3 6 -0.19 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 5 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.09 -0.05 0.03 0.03 0.13 0.09 0.00 -0.01 0.00 8 1 -0.05 0.00 -0.03 0.01 0.02 0.01 -0.06 -0.14 -0.05 9 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.05 0.00 0.05 10 1 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 0.01 0.00 11 6 0.12 -0.21 0.04 0.01 0.00 0.00 -0.06 -0.04 -0.05 12 1 0.11 -0.01 0.07 -0.06 0.01 -0.04 0.61 -0.12 0.35 13 1 -0.08 -0.09 -0.07 -0.02 -0.06 -0.02 0.19 0.60 0.23 14 6 -0.44 -0.05 -0.24 -0.02 0.08 0.01 0.00 0.01 0.00 15 1 -0.16 0.22 -0.04 0.48 -0.51 0.13 0.05 -0.05 0.01 16 1 -0.07 -0.24 -0.09 -0.26 -0.56 -0.26 -0.03 -0.06 -0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1273 2739.2899 2750.1069 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7347 4.7331 4.7824 IR Inten -- 101.5627 34.8902 135.0863 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.01 0.03 0.01 -0.03 -0.06 -0.02 5 6 0.00 0.00 0.01 -0.04 0.00 -0.05 -0.02 -0.01 -0.03 6 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 0.18 0.79 0.51 0.03 0.14 0.09 -0.01 -0.05 -0.03 8 1 0.06 0.12 0.05 -0.18 -0.40 -0.15 0.33 0.73 0.28 9 1 -0.06 0.00 -0.06 0.57 -0.01 0.64 0.31 -0.01 0.35 10 1 0.06 -0.14 0.06 -0.04 0.08 -0.04 -0.07 0.18 -0.07 11 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 12 1 0.03 -0.01 0.02 -0.08 0.02 -0.05 0.10 -0.02 0.06 13 1 0.01 0.03 0.01 -0.02 -0.08 -0.03 0.00 0.02 0.01 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.09 0.10 -0.03 -0.01 0.01 0.00 0.01 -0.01 0.00 16 1 0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2769.2562 2780.3015 2790.1359 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8554 4.8043 4.8355 IR Inten -- 205.4832 217.5330 151.8193 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 -0.06 0.03 0.00 0.01 0.00 0.00 0.01 0.00 7 1 0.03 0.12 0.08 -0.01 -0.04 -0.02 -0.01 -0.03 -0.02 8 1 -0.04 -0.09 -0.03 0.00 0.00 0.00 0.02 0.05 0.02 9 1 -0.13 0.00 -0.15 0.01 0.00 0.01 0.03 0.00 0.03 10 1 -0.34 0.82 -0.33 0.04 -0.09 0.04 0.02 -0.06 0.02 11 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.03 -0.05 0.01 12 1 -0.03 0.00 -0.02 0.23 -0.03 0.14 -0.53 0.06 -0.32 13 1 0.01 0.02 0.01 -0.10 -0.26 -0.11 0.22 0.58 0.25 14 6 0.01 0.00 0.00 0.05 0.01 0.03 0.02 0.00 0.01 15 1 -0.06 0.08 -0.02 -0.39 0.46 -0.10 -0.17 0.20 -0.04 16 1 -0.03 -0.09 -0.04 -0.22 -0.58 -0.24 -0.10 -0.25 -0.11 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.590241915.582902101.17655 X 0.99861 -0.02359 0.04717 Y 0.02257 0.99950 0.02197 Z -0.04766 -0.02087 0.99865 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07482 0.04522 0.04122 Rotational constants (GHZ): 1.55905 0.94214 0.85892 1 imaginary frequencies ignored. Zero-point vibrational energy 344899.2 (Joules/Mol) 82.43290 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.56 132.20 209.75 252.92 320.92 (Kelvin) 376.61 442.19 473.78 489.41 578.46 617.41 654.51 708.51 791.60 862.18 869.92 1038.19 1127.63 1185.95 1209.93 1242.49 1323.99 1360.99 1366.97 1412.57 1421.62 1476.20 1495.11 1636.33 1649.88 1669.82 1701.45 1790.58 1878.41 1912.01 1934.09 1972.94 2065.01 2158.18 2309.20 2537.79 2544.06 3918.39 3927.24 3936.67 3941.22 3956.79 3984.34 4000.23 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141590 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095629 Sum of electronic and zero-point Energies= 0.137806 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148975 Sum of electronic and thermal Free Energies= 0.102070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.719 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.776 27.531 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.620 Vibration 3 0.617 1.907 2.727 Vibration 4 0.628 1.872 2.373 Vibration 5 0.649 1.806 1.934 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.211 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103181D-43 -43.986400 -101.282429 Total V=0 0.273691D+17 16.437260 37.848190 Vib (Bot) 0.155984D-57 -57.806920 -133.105352 Vib (Bot) 1 0.359962D+01 0.556257 1.280829 Vib (Bot) 2 0.223696D+01 0.349658 0.805117 Vib (Bot) 3 0.139259D+01 0.143823 0.331165 Vib (Bot) 4 0.114419D+01 0.058499 0.134699 Vib (Bot) 5 0.885655D+00 -0.052735 -0.121428 Vib (Bot) 6 0.741377D+00 -0.129961 -0.299246 Vib (Bot) 7 0.616202D+00 -0.210277 -0.484180 Vib (Bot) 8 0.567654D+00 -0.245916 -0.566243 Vib (Bot) 9 0.545824D+00 -0.262947 -0.605459 Vib (Bot) 10 0.442657D+00 -0.353933 -0.814960 Vib (Bot) 11 0.406312D+00 -0.391140 -0.900634 Vib (Bot) 12 0.375467D+00 -0.425428 -0.979585 Vib (Bot) 13 0.335987D+00 -0.473677 -1.090683 Vib (Bot) 14 0.285181D+00 -0.544879 -1.254630 Vib (Bot) 15 0.249371D+00 -0.603155 -1.388816 Vib (Bot) 16 0.245788D+00 -0.609439 -1.403284 Vib (V=0) 0.413752D+03 2.616740 6.025267 Vib (V=0) 1 0.413418D+01 0.616390 1.419289 Vib (V=0) 2 0.279216D+01 0.445940 1.026814 Vib (V=0) 3 0.197963D+01 0.296584 0.682910 Vib (V=0) 4 0.174867D+01 0.242708 0.558855 Vib (V=0) 5 0.151705D+01 0.180999 0.416766 Vib (V=0) 6 0.139423D+01 0.144333 0.332339 Vib (V=0) 7 0.129354D+01 0.111780 0.257382 Vib (V=0) 8 0.125646D+01 0.099149 0.228298 Vib (V=0) 9 0.124022D+01 0.093498 0.215288 Vib (V=0) 10 0.116779D+01 0.067365 0.155114 Vib (V=0) 11 0.114427D+01 0.058530 0.134771 Vib (V=0) 12 0.112528D+01 0.051261 0.118032 Vib (V=0) 13 0.110240D+01 0.042340 0.097491 Vib (V=0) 14 0.107561D+01 0.031655 0.072889 Vib (V=0) 15 0.105874D+01 0.024788 0.057076 Vib (V=0) 16 0.105715D+01 0.024135 0.055573 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772691D+06 5.888006 13.557634 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015662 0.000001944 0.000001416 2 6 0.000013420 0.000005522 -0.000012407 3 6 -0.000013453 -0.000002450 0.000012176 4 6 0.000017568 -0.000035937 0.000004434 5 6 0.000003567 0.000048991 -0.000025265 6 6 -0.000004907 -0.000009595 -0.000003925 7 1 0.000005273 -0.000007881 0.000002261 8 1 -0.000005453 -0.000007654 -0.000011250 9 1 0.000001193 0.000001554 -0.000000324 10 1 0.000004219 0.000000637 0.000002352 11 6 0.000001498 0.000001947 0.000000694 12 1 -0.000000244 -0.000000124 0.000000386 13 1 0.000000132 -0.000000456 -0.000000003 14 6 0.000000568 -0.000000808 0.000002899 15 1 -0.000000029 0.000000050 0.000000275 16 1 -0.000000064 0.000000047 0.000000173 17 16 -0.000001048 -0.000016359 0.000050928 18 8 -0.000005263 -0.000000515 -0.000020440 19 8 -0.000001317 0.000021086 -0.000004382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050928 RMS 0.000013166 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043901 RMS 0.000012460 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 --- -0.06417 0.00216 0.01086 0.01139 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02944 0.04199 0.04422 0.04655 Eigenvalues --- 0.06070 0.07778 0.07986 0.08517 0.08589 Eigenvalues --- 0.09254 0.10118 0.10408 0.10656 0.10774 Eigenvalues --- 0.10869 0.14120 0.14727 0.14867 0.16120 Eigenvalues --- 0.18473 0.22916 0.25904 0.26378 0.26833 Eigenvalues --- 0.26938 0.27184 0.27651 0.27936 0.28115 Eigenvalues --- 0.28709 0.36839 0.37732 0.39065 0.45015 Eigenvalues --- 0.49936 0.53993 0.61816 0.75673 0.76880 Eigenvalues --- 0.83767 Eigenvectors required to have negative eigenvalues: R4 R19 D32 D24 D33 1 -0.77748 0.21969 0.18902 -0.18255 0.16067 R11 R9 D7 R2 D1 1 -0.15874 0.15184 -0.14974 0.14616 0.14250 Angle between quadratic step and forces= 57.49 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022159 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81293 -0.00001 0.00000 -0.00002 -0.00002 2.81291 R2 2.62392 0.00001 0.00000 0.00001 0.00001 2.62393 R3 2.06273 -0.00001 0.00000 -0.00002 -0.00002 2.06271 R4 3.67326 0.00001 0.00000 -0.00021 -0.00021 3.67305 R5 2.81185 0.00001 0.00000 -0.00001 -0.00001 2.81185 R6 2.53198 0.00000 0.00000 0.00001 0.00001 2.53199 R7 2.79268 0.00002 0.00000 0.00002 0.00002 2.79270 R8 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R9 2.62292 0.00004 0.00000 0.00008 0.00008 2.62300 R10 2.06303 0.00001 0.00000 0.00001 0.00001 2.06304 R11 2.66846 -0.00001 0.00000 -0.00003 -0.00003 2.66843 R12 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R13 2.05118 0.00000 0.00000 0.00001 0.00001 2.05119 R14 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R15 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R16 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R17 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.70169 0.00000 0.00000 0.00002 0.00002 2.70171 R19 2.78067 0.00000 0.00000 0.00006 0.00006 2.78073 A1 2.08772 -0.00001 0.00000 -0.00002 -0.00002 2.08770 A2 2.04568 0.00001 0.00000 0.00001 0.00001 2.04569 A3 1.58661 -0.00001 0.00000 0.00012 0.00012 1.58672 A4 2.11554 -0.00001 0.00000 0.00003 0.00003 2.11557 A5 1.70023 0.00004 0.00000 0.00001 0.00001 1.70025 A6 1.66710 -0.00002 0.00000 -0.00019 -0.00019 1.66690 A7 2.01233 0.00000 0.00000 0.00004 0.00004 2.01237 A8 2.10578 0.00000 0.00000 -0.00002 -0.00002 2.10576 A9 2.16493 0.00000 0.00000 -0.00002 -0.00002 2.16491 A10 2.01074 0.00001 0.00000 -0.00001 -0.00001 2.01072 A11 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A12 2.11989 0.00000 0.00000 0.00001 0.00001 2.11991 A13 2.09839 -0.00001 0.00000 -0.00001 -0.00001 2.09838 A14 2.03309 0.00001 0.00000 0.00000 0.00000 2.03309 A15 2.09271 0.00001 0.00000 -0.00002 -0.00002 2.09269 A16 2.09100 -0.00001 0.00000 0.00001 0.00001 2.09101 A17 2.10144 0.00000 0.00000 -0.00002 -0.00002 2.10142 A18 2.08280 0.00000 0.00000 0.00001 0.00001 2.08281 A19 2.06051 0.00002 0.00000 0.00002 0.00002 2.06052 A20 2.11451 -0.00001 0.00000 -0.00002 -0.00002 2.11449 A21 2.09726 -0.00001 0.00000 -0.00001 -0.00001 2.09725 A22 2.15853 0.00000 0.00000 0.00001 0.00001 2.15853 A23 2.15392 0.00000 0.00000 -0.00001 -0.00001 2.15391 A24 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A26 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.24490 0.00001 0.00000 -0.00004 -0.00004 2.24486 A29 2.08077 0.00003 0.00000 0.00000 0.00000 2.08077 D1 0.53467 0.00000 0.00000 0.00003 0.00003 0.53469 D2 -2.58960 0.00000 0.00000 -0.00007 -0.00007 -2.58967 D3 -2.88159 0.00000 0.00000 0.00010 0.00010 -2.88149 D4 0.27734 0.00000 0.00000 0.00001 0.00001 0.27734 D5 -1.19427 -0.00003 0.00000 -0.00005 -0.00005 -1.19433 D6 1.96465 -0.00003 0.00000 -0.00015 -0.00015 1.96450 D7 -0.51193 0.00000 0.00000 0.00003 0.00003 -0.51189 D8 2.78763 0.00000 0.00000 0.00014 0.00014 2.78777 D9 2.91558 0.00000 0.00000 -0.00004 -0.00004 2.91553 D10 -0.06805 0.00000 0.00000 0.00007 0.00007 -0.06798 D11 1.15134 0.00001 0.00000 0.00017 0.00017 1.15151 D12 -1.83229 0.00000 0.00000 0.00028 0.00028 -1.83201 D13 1.19743 -0.00004 0.00000 -0.00059 -0.00059 1.19683 D14 -0.89755 -0.00003 0.00000 -0.00059 -0.00059 -0.89814 D15 -3.03590 -0.00002 0.00000 -0.00058 -0.00058 -3.03648 D16 -0.07301 -0.00001 0.00000 -0.00008 -0.00008 -0.07309 D17 3.07370 0.00000 0.00000 -0.00013 -0.00013 3.07357 D18 3.05059 -0.00001 0.00000 0.00002 0.00002 3.05061 D19 -0.08589 0.00000 0.00000 -0.00003 -0.00003 -0.08592 D20 3.11134 0.00000 0.00000 0.00004 0.00004 3.11138 D21 -0.02715 0.00000 0.00000 0.00006 0.00006 -0.02709 D22 -0.01134 0.00000 0.00000 -0.00006 -0.00006 -0.01140 D23 3.13335 0.00000 0.00000 -0.00004 -0.00004 3.13331 D24 -0.41284 0.00001 0.00000 0.00009 0.00009 -0.41275 D25 3.09120 0.00001 0.00000 0.00020 0.00020 3.09140 D26 2.72374 0.00000 0.00000 0.00014 0.00014 2.72388 D27 -0.05540 0.00000 0.00000 0.00025 0.00025 -0.05515 D28 0.00050 0.00000 0.00000 0.00001 0.00001 0.00051 D29 3.12881 0.00000 0.00000 0.00001 0.00001 3.12882 D30 -3.13567 0.00000 0.00000 -0.00004 -0.00004 -3.13571 D31 -0.00736 0.00000 0.00000 -0.00004 -0.00004 -0.00740 D32 0.46928 0.00000 0.00000 -0.00004 -0.00004 0.46924 D33 -2.80831 0.00000 0.00000 -0.00008 -0.00008 -2.80839 D34 -3.04712 -0.00001 0.00000 -0.00014 -0.00014 -3.04726 D35 -0.04152 -0.00001 0.00000 -0.00018 -0.00018 -0.04170 D36 0.00408 -0.00001 0.00000 -0.00002 -0.00002 0.00406 D37 2.98933 0.00000 0.00000 -0.00013 -0.00013 2.98920 D38 -3.00298 -0.00001 0.00000 0.00002 0.00002 -3.00296 D39 -0.01773 0.00000 0.00000 -0.00009 -0.00009 -0.01782 D40 1.85608 -0.00004 0.00000 -0.00021 -0.00021 1.85587 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000969 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy=-4.021077D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4885 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3885 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0915 -DE/DX = 0.0 ! ! R4 R(1,19) 1.9438 -DE/DX = 0.0 ! ! R5 R(2,3) 1.488 -DE/DX = 0.0 ! ! R6 R(2,14) 1.3399 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4778 -DE/DX = 0.0 ! ! R8 R(3,11) 1.3414 -DE/DX = 0.0 ! ! R9 R(4,5) 1.388 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0917 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4121 -DE/DX = 0.0 ! ! R12 R(5,9) 1.092 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0854 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0793 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0793 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0812 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0808 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4297 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.6177 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.2088 -DE/DX = 0.0 ! ! A3 A(2,1,19) 90.9058 -DE/DX = 0.0 ! ! A4 A(6,1,7) 121.2114 -DE/DX = 0.0 ! ! A5 A(6,1,19) 97.4161 -DE/DX = 0.0 ! ! A6 A(7,1,19) 95.5177 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.2982 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.6526 -DE/DX = 0.0 ! ! A9 A(3,2,14) 124.0412 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.2068 -DE/DX = 0.0 ! ! A11 A(2,3,11) 123.3316 -DE/DX = 0.0 ! ! A12 A(4,3,11) 121.461 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2287 -DE/DX = 0.0 ! ! A14 A(3,4,8) 116.4877 -DE/DX = 0.0 ! ! A15 A(5,4,8) 119.9035 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.8055 -DE/DX = 0.0 ! ! A17 A(4,5,9) 120.4035 -DE/DX = 0.0 ! ! A18 A(6,5,9) 119.3358 -DE/DX = 0.0 ! ! A19 A(1,6,5) 118.0584 -DE/DX = 0.0 ! ! A20 A(1,6,10) 121.1524 -DE/DX = 0.0 ! ! A21 A(5,6,10) 120.1641 -DE/DX = 0.0 ! ! A22 A(3,11,12) 123.6744 -DE/DX = 0.0 ! ! A23 A(3,11,13) 123.4103 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.9115 -DE/DX = 0.0 ! ! A25 A(2,14,15) 123.5169 -DE/DX = 0.0 ! ! A26 A(2,14,16) 123.4456 -DE/DX = 0.0 ! ! A27 A(15,14,16) 113.0373 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.6232 -DE/DX = 0.0 ! ! A29 A(1,19,17) 119.2194 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 30.6341 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -148.3729 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -165.1029 -DE/DX = 0.0 ! ! D4 D(7,1,2,14) 15.8902 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) -68.4266 -DE/DX = 0.0 ! ! D6 D(19,1,2,14) 112.5664 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -29.3312 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 159.7194 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 167.0502 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) -3.8991 -DE/DX = 0.0 ! ! D11 D(19,1,6,5) 65.9667 -DE/DX = 0.0 ! ! D12 D(19,1,6,10) -104.9826 -DE/DX = 0.0 ! ! D13 D(2,1,19,17) 68.6075 -DE/DX = 0.0 ! ! D14 D(6,1,19,17) -51.4256 -DE/DX = 0.0 ! ! D15 D(7,1,19,17) -173.9443 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -4.1831 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) 176.11 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) 174.7859 -DE/DX = 0.0 ! ! D19 D(14,2,3,11) -4.921 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) 178.2668 -DE/DX = 0.0 ! ! D21 D(1,2,14,16) -1.5558 -DE/DX = 0.0 ! ! D22 D(3,2,14,15) -0.6497 -DE/DX = 0.0 ! ! D23 D(3,2,14,16) 179.5277 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -23.6542 -DE/DX = 0.0 ! ! D25 D(2,3,4,8) 177.1129 -DE/DX = 0.0 ! ! D26 D(11,3,4,5) 156.0588 -DE/DX = 0.0 ! ! D27 D(11,3,4,8) -3.1742 -DE/DX = 0.0 ! ! D28 D(2,3,11,12) 0.0286 -DE/DX = 0.0 ! ! D29 D(2,3,11,13) 179.2675 -DE/DX = 0.0 ! ! D30 D(4,3,11,12) -179.6605 -DE/DX = 0.0 ! ! D31 D(4,3,11,13) -0.4217 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) 26.8876 -DE/DX = 0.0 ! ! D33 D(3,4,5,9) -160.9044 -DE/DX = 0.0 ! ! D34 D(8,4,5,6) -174.587 -DE/DX = 0.0 ! ! D35 D(8,4,5,9) -2.379 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 0.2335 -DE/DX = 0.0 ! ! D37 D(4,5,6,10) 171.2757 -DE/DX = 0.0 ! ! D38 D(9,5,6,1) -172.0579 -DE/DX = 0.0 ! ! D39 D(9,5,6,10) -1.0157 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 13:56:19 2017.