Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11060. 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 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp16 15_ex3_da_exo_transitionstatePM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -10.22248 1.6632 3.95746 C -9.4805 2.33279 3.04237 C -8.52393 1.64682 2.18535 C -8.41459 0.19905 2.29381 C -9.25085 -0.46846 3.28754 C -10.10038 0.22675 4.08158 H -6.95349 1.96627 0.71892 H -10.92562 2.17389 4.61117 H -9.56631 3.41335 2.92551 C -7.86033 2.33017 1.19213 C -7.6691 -0.53666 1.40376 H -9.15978 -1.55108 3.36536 H -10.71708 -0.27159 4.82953 H -6.82665 -0.13087 0.86103 O -8.71718 1.48973 -0.40771 O -8.40995 -0.97856 -1.2315 H -8.08915 3.36344 0.95672 H -7.6678 -1.61726 1.42622 S -9.02217 0.06732 -0.4842 Add virtual bond connecting atoms O15 and H7 Dist= 4.06D+00. Add virtual bond connecting atoms O15 and C10 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3551 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.447 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0875 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.456 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0902 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4559 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3762 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4603 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3745 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3548 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0892 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.09 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0857 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.1464 calculate D2E/DX2 analytically ! ! R15 R(10,15) 2.0 calculate D2E/DX2 analytically ! ! R16 R(10,17) 1.0842 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0812 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.0808 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4567 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.4238 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1495 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8664 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.9828 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6285 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.267 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.1002 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.2922 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.5088 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.7517 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5309 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.6517 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4376 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.5588 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0695 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3714 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8004 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.7093 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.4897 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.4303 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 99.3273 calculate D2E/DX2 analytically ! ! A21 A(3,10,17) 121.8829 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 113.6461 calculate D2E/DX2 analytically ! ! A23 A(15,10,17) 97.8389 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 123.147 calculate D2E/DX2 analytically ! ! A25 A(4,11,18) 121.4893 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 112.6269 calculate D2E/DX2 analytically ! ! A27 A(7,15,19) 114.6067 calculate D2E/DX2 analytically ! ! A28 A(10,15,19) 122.821 calculate D2E/DX2 analytically ! ! A29 A(15,19,16) 130.9044 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.4877 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.2927 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.9342 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.2854 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1986 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.9078 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.3956 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3136 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 2.4117 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 174.795 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -178.3376 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -5.9543 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.6611 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 171.2912 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -174.0252 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.0729 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 161.9205 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -111.0279 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,17) -5.6646 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -25.8849 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 61.1668 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,17) 166.5301 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0744 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.734 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -172.9677 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 7.224 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 26.289 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,18) -173.8457 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -160.9607 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -1.0954 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.8967 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.4052 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.3032 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.3949 calculate D2E/DX2 analytically ! ! D35 D(3,10,15,19) -39.9451 calculate D2E/DX2 analytically ! ! D36 D(17,10,15,19) -164.2033 calculate D2E/DX2 analytically ! ! D37 D(7,15,19,16) -74.1753 calculate D2E/DX2 analytically ! ! D38 D(10,15,19,16) -107.3498 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. 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 -10.222485 1.663203 3.957456 2 6 0 -9.480504 2.332787 3.042368 3 6 0 -8.523932 1.646823 2.185352 4 6 0 -8.414587 0.199048 2.293806 5 6 0 -9.250847 -0.468458 3.287543 6 6 0 -10.100379 0.226746 4.081580 7 1 0 -6.953491 1.966273 0.718919 8 1 0 -10.925621 2.173895 4.611172 9 1 0 -9.566309 3.413354 2.925509 10 6 0 -7.860332 2.330166 1.192127 11 6 0 -7.669099 -0.536655 1.403762 12 1 0 -9.159777 -1.551082 3.365357 13 1 0 -10.717080 -0.271587 4.829530 14 1 0 -6.826649 -0.130874 0.861030 15 8 0 -8.717182 1.489726 -0.407706 16 8 0 -8.409953 -0.978555 -1.231497 17 1 0 -8.089147 3.363437 0.956723 18 1 0 -7.667799 -1.617260 1.426223 19 16 0 -9.022174 0.067323 -0.484200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355088 0.000000 3 C 2.454729 1.456040 0.000000 4 C 2.860065 2.499873 1.455943 0.000000 5 C 2.436563 2.821317 2.493520 1.460277 0.000000 6 C 1.446971 2.428912 2.845607 2.457396 1.354809 7 H 4.611539 3.452324 2.172271 2.781754 4.219430 8 H 1.087452 2.138867 3.454057 3.946580 3.396894 9 H 2.135067 1.090250 2.180599 3.472359 3.911400 10 C 3.697518 2.459340 1.376161 2.462227 3.762525 11 C 4.228534 3.768278 2.471680 1.374478 2.460733 12 H 3.436795 3.910451 3.467464 2.183228 1.089231 13 H 2.179116 3.392024 3.934700 3.457292 2.136895 14 H 4.933383 4.227388 2.791918 2.164080 3.446544 15 O 4.620678 3.632688 2.604991 3.009249 4.215940 16 O 6.098310 5.511532 4.310506 3.716791 4.624827 17 H 4.055407 2.710725 2.155304 3.450662 4.633109 18 H 4.867751 4.636885 3.458827 2.146944 2.700056 19 S 4.869895 4.216524 3.141588 2.846723 3.816464 6 7 8 9 10 6 C 0.000000 7 H 4.923042 0.000000 8 H 2.180110 5.565119 0.000000 9 H 3.431647 3.713475 2.495085 0.000000 10 C 4.217952 1.085682 4.594592 2.662379 0.000000 11 C 3.696567 2.691794 5.314084 4.638717 2.880976 12 H 2.135037 4.923731 4.306473 5.000436 4.634174 13 H 1.089993 6.005809 2.464051 4.304458 5.306677 14 H 4.606207 2.105780 6.014740 4.932481 2.689767 15 O 4.864364 2.146390 5.525796 3.941026 2.000000 16 O 5.704303 3.820657 7.099528 6.156844 4.138076 17 H 4.862984 1.816131 4.776567 2.461832 1.084168 18 H 4.045828 3.721858 5.927070 5.582050 3.959046 19 S 4.694069 3.054989 5.832972 4.808131 3.046377 11 12 13 14 15 11 C 0.000000 12 H 2.664402 0.000000 13 H 4.593075 2.491206 0.000000 14 H 1.081175 3.705689 5.559159 0.000000 15 O 2.913093 4.866046 5.876261 2.794665 0.000000 16 O 2.772855 4.692663 6.523701 2.757550 2.620197 17 H 3.948038 5.576762 5.926050 3.716621 2.401435 18 H 1.080839 2.447574 4.763555 1.798978 3.757374 19 S 2.400000 4.178188 5.587780 2.582491 1.456744 16 17 18 19 16 O 0.000000 17 H 4.872794 0.000000 18 H 2.832350 5.020490 0.000000 19 S 1.423773 3.716339 2.884765 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.948719 0.251934 -0.634544 2 6 0 -2.073738 1.190843 -0.199664 3 6 0 -0.850864 0.828032 0.502475 4 6 0 -0.553855 -0.585453 0.685828 5 6 0 -1.527227 -1.550553 0.182304 6 6 0 -2.665849 -1.153012 -0.434955 7 1 0 0.843270 1.643381 1.590536 8 1 0 -3.871371 0.519261 -1.144252 9 1 0 -2.263080 2.253871 -0.350544 10 6 0 0.072854 1.790691 0.839893 11 6 0 0.657274 -1.010074 1.177818 12 1 0 -1.299637 -2.605810 0.327425 13 1 0 -3.396186 -1.874171 -0.801864 14 1 0 1.279202 -0.403776 1.821670 15 8 0 1.552561 1.268941 -0.400366 16 8 0 3.029492 -0.890309 -0.252903 17 1 0 -0.031453 2.821416 0.520291 18 1 0 0.912409 -2.059469 1.221285 19 16 0 1.906948 -0.118638 -0.667083 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9098817 0.7279059 0.6158337 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6923072561 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) = -0.882915045565E-03 A.U. after 22 cycles NFock= 21 Conv=0.82D-08 -V/T= 1.0000 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=1.42D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=8.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.35D-03 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.58D-04 Max=6.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=2.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.09D-06 Max=9.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.34D-06 Max=2.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.98D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.23D-07 Max=9.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=2.91D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.32D-09 Max=5.04D-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 -- -1.17041 -1.10113 -1.08445 -1.01643 -0.99002 Alpha occ. eigenvalues -- -0.90355 -0.84678 -0.77481 -0.74913 -0.71594 Alpha occ. eigenvalues -- -0.63479 -0.61208 -0.59130 -0.56694 -0.54692 Alpha occ. eigenvalues -- -0.54036 -0.52919 -0.51729 -0.51211 -0.49483 Alpha occ. eigenvalues -- -0.48114 -0.45712 -0.44786 -0.43538 -0.42876 Alpha occ. eigenvalues -- -0.39741 -0.37792 -0.34488 -0.30954 Alpha virt. eigenvalues -- -0.03638 -0.01583 0.01830 0.03269 0.04104 Alpha virt. eigenvalues -- 0.08940 0.10288 0.14096 0.14234 0.15913 Alpha virt. eigenvalues -- 0.16791 0.18139 0.18648 0.19133 0.20500 Alpha virt. eigenvalues -- 0.20741 0.21003 0.21152 0.21573 0.22265 Alpha virt. eigenvalues -- 0.22355 0.22533 0.23910 0.27896 0.28909 Alpha virt. eigenvalues -- 0.29425 0.30164 0.33102 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.230077 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.061272 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.180889 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.800694 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.261738 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.053915 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 0.851446 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845958 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859264 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.059828 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.530739 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839104 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.859659 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.822769 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.636182 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.618185 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.854966 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821607 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 S 4.811710 Mulliken charges: 1 1 C -0.230077 2 C -0.061272 3 C -0.180889 4 C 0.199306 5 C -0.261738 6 C -0.053915 7 H 0.148554 8 H 0.154042 9 H 0.140736 10 C -0.059828 11 C -0.530739 12 H 0.160896 13 H 0.140341 14 H 0.177231 15 O -0.636182 16 O -0.618185 17 H 0.145034 18 H 0.178393 19 S 1.188290 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.076035 2 C 0.079464 3 C -0.180889 4 C 0.199306 5 C -0.100842 6 C 0.086426 10 C 0.233760 11 C -0.175115 15 O -0.636182 16 O -0.618185 19 S 1.188290 APT charges: 1 1 C -0.230077 2 C -0.061272 3 C -0.180889 4 C 0.199306 5 C -0.261738 6 C -0.053915 7 H 0.148554 8 H 0.154042 9 H 0.140736 10 C -0.059828 11 C -0.530739 12 H 0.160896 13 H 0.140341 14 H 0.177231 15 O -0.636182 16 O -0.618185 17 H 0.145034 18 H 0.178393 19 S 1.188290 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.076035 2 C 0.079464 3 C -0.180889 4 C 0.199306 5 C -0.100842 6 C 0.086426 10 C 0.233760 11 C -0.175115 15 O -0.636182 16 O -0.618185 19 S 1.188290 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3375 Y= 1.1455 Z= -0.8384 Tot= 2.7347 N-N= 3.386923072561D+02 E-N=-6.058908708755D+02 KE=-3.433858771601D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 119.306 -14.718 114.318 17.998 -1.613 39.644 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 -0.000419008 0.000318527 -0.000128743 2 6 -0.000230378 -0.000165905 -0.000095622 3 6 0.000368131 0.002251302 -0.001003765 4 6 0.003490021 -0.002596581 -0.001364737 5 6 -0.001560957 -0.000280458 0.000086748 6 6 0.000279556 -0.000432410 -0.000169021 7 1 0.000478016 0.000042158 0.000057947 8 1 0.000184711 0.000010247 0.000123979 9 1 0.000054504 0.000149026 0.000073120 10 6 0.002410313 -0.000391278 0.002498369 11 6 -0.006531196 0.005242214 0.006687995 12 1 0.000445499 0.000062714 0.000343734 13 1 0.000117589 0.000043243 0.000174736 14 1 0.000268475 -0.000558785 -0.001212962 15 8 -0.005053406 -0.000657439 -0.001379555 16 8 -0.001715240 -0.000324479 -0.006439915 17 1 -0.000114649 -0.000085836 -0.000347631 18 1 0.000656769 -0.000508038 -0.001212567 19 16 0.006871252 -0.002118220 0.003307889 ------------------------------------------------------------------- Cartesian Forces: Max 0.006871252 RMS 0.002283195 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012876428 RMS 0.003048218 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06858 0.00417 0.00658 0.00874 0.01090 Eigenvalues --- 0.01594 0.01787 0.01848 0.02197 0.02272 Eigenvalues --- 0.02345 0.02625 0.02773 0.03053 0.03337 Eigenvalues --- 0.03674 0.06476 0.07324 0.07703 0.08736 Eigenvalues --- 0.09577 0.10319 0.10760 0.10945 0.11160 Eigenvalues --- 0.11227 0.13991 0.14808 0.14982 0.16197 Eigenvalues --- 0.17214 0.22247 0.24731 0.26248 0.26546 Eigenvalues --- 0.26665 0.27132 0.27511 0.27808 0.28056 Eigenvalues --- 0.32290 0.40394 0.41020 0.42731 0.45186 Eigenvalues --- 0.49945 0.63845 0.64125 0.67827 0.71558 Eigenvalues --- 0.99299 Eigenvectors required to have negative eigenvalues: R15 D35 D20 D27 D17 1 0.61400 0.28318 0.27609 -0.27111 0.23248 D29 D36 R19 A29 R14 1 -0.20747 0.20323 -0.17848 0.16320 0.15573 RFO step: Lambda0=1.934123920D-04 Lambda=-5.40185669D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07816479 RMS(Int)= 0.00926126 Iteration 2 RMS(Cart)= 0.02260745 RMS(Int)= 0.00075787 Iteration 3 RMS(Cart)= 0.00058317 RMS(Int)= 0.00067824 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00067824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56074 0.00009 0.00000 -0.00414 -0.00415 2.55660 R2 2.73438 -0.00025 0.00000 0.00438 0.00438 2.73876 R3 2.05499 -0.00004 0.00000 0.00076 0.00076 2.05575 R4 2.75152 0.00077 0.00000 0.01088 0.01088 2.76239 R5 2.06027 0.00014 0.00000 0.00104 0.00104 2.06131 R6 2.75133 -0.00067 0.00000 0.01108 0.01108 2.76241 R7 2.60057 0.00129 0.00000 -0.01971 -0.01971 2.58086 R8 2.75952 0.00085 0.00000 0.00441 0.00441 2.76393 R9 2.59739 -0.00804 0.00000 -0.01072 -0.01072 2.58666 R10 2.56022 -0.00083 0.00000 -0.00296 -0.00295 2.55726 R11 2.05835 0.00000 0.00000 0.00043 0.00043 2.05878 R12 2.05979 0.00003 0.00000 0.00041 0.00041 2.06020 R13 2.05164 0.00277 0.00000 -0.00639 -0.00572 2.04592 R14 4.05609 -0.00214 0.00000 0.09402 0.09450 4.15059 R15 3.77945 0.00585 0.00000 0.21767 0.21683 3.99629 R16 2.04878 0.00002 0.00000 -0.00037 -0.00037 2.04841 R17 2.04312 0.00061 0.00000 0.00804 0.00804 2.05117 R18 2.04249 0.00048 0.00000 0.00358 0.00358 2.04607 R19 2.75285 0.00147 0.00000 -0.01051 -0.01051 2.74233 R20 2.69054 0.00288 0.00000 0.01099 0.01099 2.70153 A1 2.09700 0.00004 0.00000 0.00102 0.00101 2.09801 A2 2.12697 -0.00002 0.00000 0.00080 0.00080 2.12777 A3 2.05919 -0.00001 0.00000 -0.00178 -0.00178 2.05740 A4 2.12282 0.00126 0.00000 0.00320 0.00319 2.12601 A5 2.11651 -0.00066 0.00000 0.00070 0.00070 2.11721 A6 2.04378 -0.00061 0.00000 -0.00388 -0.00387 2.03991 A7 2.06459 -0.00217 0.00000 -0.00607 -0.00609 2.05850 A8 2.10327 -0.00437 0.00000 -0.00698 -0.00699 2.09629 A9 2.10751 0.00657 0.00000 0.01376 0.01376 2.12128 A10 2.05130 0.00141 0.00000 -0.00010 -0.00010 2.05120 A11 2.12322 -0.00118 0.00000 0.00207 0.00207 2.12529 A12 2.10203 -0.00031 0.00000 -0.00167 -0.00167 2.10036 A13 2.12160 -0.00002 0.00000 0.00232 0.00230 2.12390 A14 2.04325 -0.00005 0.00000 -0.00270 -0.00273 2.04052 A15 2.11833 0.00007 0.00000 0.00033 0.00030 2.11863 A16 2.10836 -0.00053 0.00000 -0.00007 -0.00007 2.10829 A17 2.05441 0.00023 0.00000 -0.00161 -0.00161 2.05280 A18 2.12040 0.00031 0.00000 0.00170 0.00170 2.12209 A19 2.15427 0.00230 0.00000 0.02470 0.02272 2.17699 A20 1.73359 0.00895 0.00000 -0.04971 -0.04875 1.68483 A21 2.12726 -0.00571 0.00000 -0.00122 -0.00221 2.12504 A22 1.98350 0.00306 0.00000 -0.00667 -0.00761 1.97589 A23 1.70761 -0.00278 0.00000 0.01967 0.01960 1.72722 A24 2.14932 0.00070 0.00000 0.00044 0.00034 2.14966 A25 2.12039 0.00128 0.00000 0.00981 0.00971 2.13010 A26 1.96571 -0.00157 0.00000 -0.01851 -0.01861 1.94710 A27 2.00026 0.00359 0.00000 -0.10399 -0.10028 1.89999 A28 2.14363 0.01096 0.00000 -0.01847 -0.02142 2.12221 A29 2.28471 -0.00311 0.00000 -0.06162 -0.06162 2.22309 D1 -0.02597 0.00000 0.00000 0.00477 0.00478 -0.02118 D2 3.12925 0.00045 0.00000 0.00284 0.00284 3.13208 D3 3.12299 -0.00035 0.00000 0.00016 0.00017 3.12317 D4 -0.00498 0.00010 0.00000 -0.00177 -0.00177 -0.00675 D5 -0.00347 -0.00029 0.00000 -0.00132 -0.00131 -0.00478 D6 -3.13998 -0.00023 0.00000 -0.00549 -0.00549 3.13771 D7 3.13104 0.00005 0.00000 0.00312 0.00313 3.13417 D8 -0.00547 0.00010 0.00000 -0.00105 -0.00105 -0.00652 D9 0.04209 0.00024 0.00000 -0.01010 -0.01010 0.03200 D10 3.05075 0.00101 0.00000 -0.00304 -0.00309 3.04766 D11 -3.11258 -0.00019 0.00000 -0.00822 -0.00820 -3.12078 D12 -0.10392 0.00058 0.00000 -0.00116 -0.00119 -0.10512 D13 -0.02899 -0.00027 0.00000 0.01150 0.01148 -0.01752 D14 2.98959 -0.00108 0.00000 0.01412 0.01410 3.00370 D15 -3.03731 -0.00017 0.00000 0.00607 0.00604 -3.03128 D16 -0.01872 -0.00099 0.00000 0.00869 0.00866 -0.01006 D17 2.82605 -0.00167 0.00000 0.08716 0.08782 2.91386 D18 -1.93780 -0.00079 0.00000 -0.00049 -0.00114 -1.93894 D19 -0.09887 0.00003 0.00000 -0.01110 -0.01112 -0.10999 D20 -0.45178 -0.00158 0.00000 0.09282 0.09349 -0.35829 D21 1.06756 -0.00069 0.00000 0.00517 0.00453 1.07209 D22 2.90650 0.00012 0.00000 -0.00544 -0.00545 2.90105 D23 0.00130 0.00006 0.00000 -0.00833 -0.00835 -0.00705 D24 -3.13695 0.00018 0.00000 0.00572 0.00570 -3.13125 D25 -3.01886 0.00094 0.00000 -0.01119 -0.01121 -3.03007 D26 0.12608 0.00105 0.00000 0.00286 0.00284 0.12892 D27 0.45883 -0.00035 0.00000 0.01489 0.01487 0.47370 D28 -3.03418 0.00081 0.00000 -0.01811 -0.01810 -3.05228 D29 -2.80929 -0.00107 0.00000 0.01770 0.01769 -2.79161 D30 -0.01912 0.00008 0.00000 -0.01530 -0.01528 -0.03440 D31 0.01565 0.00024 0.00000 0.00323 0.00323 0.01888 D32 -3.13121 0.00018 0.00000 0.00755 0.00757 -3.12365 D33 -3.12943 0.00012 0.00000 -0.01142 -0.01145 -3.14088 D34 0.00689 0.00006 0.00000 -0.00711 -0.00712 -0.00022 D35 -0.69717 -0.01288 0.00000 -0.23131 -0.23231 -0.92949 D36 -2.86589 -0.00855 0.00000 -0.22194 -0.22198 -3.08787 D37 -1.29460 -0.00552 0.00000 -0.05617 -0.05799 -1.35259 D38 -1.87361 -0.00650 0.00000 0.01354 0.01536 -1.85825 Item Value Threshold Converged? Maximum Force 0.012876 0.000450 NO RMS Force 0.003048 0.000300 NO Maximum Displacement 0.471516 0.001800 NO RMS Displacement 0.093447 0.001200 NO Predicted change in Energy=-3.139853D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.207808 1.686895 3.988786 2 6 0 -9.464512 2.345999 3.070411 3 6 0 -8.524300 1.648055 2.195356 4 6 0 -8.433173 0.193533 2.309086 5 6 0 -9.276090 -0.460351 3.309663 6 6 0 -10.106627 0.246317 4.110977 7 1 0 -7.024240 1.949939 0.652339 8 1 0 -10.895584 2.206658 4.652293 9 1 0 -9.532969 3.428733 2.957082 10 6 0 -7.872754 2.329609 1.207331 11 6 0 -7.701715 -0.553989 1.426021 12 1 0 -9.192941 -1.543449 3.392741 13 1 0 -10.721978 -0.241166 4.867456 14 1 0 -6.842425 -0.165554 0.888526 15 8 0 -8.864554 1.406307 -0.416241 16 8 0 -8.196887 -0.849515 -1.481012 17 1 0 -8.103630 3.364035 0.980053 18 1 0 -7.696105 -1.636282 1.456339 19 16 0 -8.919052 -0.037467 -0.552155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352893 0.000000 3 C 2.460102 1.461795 0.000000 4 C 2.863714 2.505272 1.461805 0.000000 5 C 2.437206 2.822825 2.500449 1.462610 0.000000 6 C 1.449287 2.429764 2.852759 2.459684 1.353246 7 H 4.619110 3.458159 2.173065 2.795508 4.235764 8 H 1.087856 2.137694 3.459995 3.950540 3.396815 9 H 2.133968 1.090799 2.183679 3.477926 3.913473 10 C 3.688096 2.450516 1.365731 2.467945 3.764708 11 C 4.227272 3.771127 2.473362 1.368803 2.456732 12 H 3.438073 3.912218 3.473688 2.183726 1.089457 13 H 2.180333 3.391757 3.941962 3.460181 2.136668 14 H 4.936495 4.236019 2.797442 2.162732 3.445510 15 O 4.613819 3.660561 2.644740 3.014020 4.187617 16 O 6.355775 5.703826 4.456539 3.938099 4.926124 17 H 4.036439 2.694067 2.144414 3.453551 4.629004 18 H 4.874982 4.646617 3.466832 2.149109 2.704437 19 S 5.025382 4.370517 3.247403 2.911381 3.901276 6 7 8 9 10 6 C 0.000000 7 H 4.936154 0.000000 8 H 2.181379 5.572508 0.000000 9 H 3.433413 3.713811 2.494780 0.000000 10 C 4.214434 1.082655 4.584799 2.650663 0.000000 11 C 3.692300 2.706882 5.313267 4.643244 2.896933 12 H 2.133998 4.941338 4.306828 5.002800 4.638910 13 H 1.090210 6.020085 2.463387 4.304815 5.303157 14 H 4.605306 2.136387 6.018424 4.943364 2.718281 15 O 4.835703 2.196396 5.518667 3.989522 2.114743 16 O 6.009850 3.709883 7.364822 6.307551 4.176013 17 H 4.851273 1.808908 4.756036 2.440459 1.083972 18 H 4.049926 3.736147 5.934558 5.592912 3.977625 19 S 4.820339 2.998483 6.002421 4.970531 3.129470 11 12 13 14 15 11 C 0.000000 12 H 2.659093 0.000000 13 H 4.589480 2.491722 0.000000 14 H 1.085432 3.700623 5.557745 0.000000 15 O 2.930680 4.828793 5.837949 2.874399 0.000000 16 O 2.963676 5.022663 6.859244 2.813731 2.582296 17 H 3.963753 5.575936 5.913132 3.749268 2.522170 18 H 1.082732 2.449243 4.768436 1.792825 3.758879 19 S 2.379472 4.231454 5.715262 2.530681 1.451181 16 17 18 19 16 O 0.000000 17 H 4.880527 0.000000 18 H 3.081852 5.039454 0.000000 19 S 1.429588 3.818742 2.843564 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 -3.012812 0.277082 -0.603711 2 6 0 -2.132515 1.199735 -0.151929 3 6 0 -0.889437 0.816920 0.515195 4 6 0 -0.594996 -0.608610 0.649513 5 6 0 -1.579480 -1.554515 0.124838 6 6 0 -2.727158 -1.136236 -0.457530 7 1 0 0.864548 1.609486 1.523952 8 1 0 -3.946244 0.560269 -1.085312 9 1 0 -2.325234 2.267873 -0.260482 10 6 0 0.025340 1.770874 0.859253 11 6 0 0.612808 -1.054368 1.114413 12 1 0 -1.354665 -2.614383 0.239098 13 1 0 -3.467415 -1.842946 -0.833213 14 1 0 1.240167 -0.477192 1.786314 15 8 0 1.507935 1.196572 -0.535103 16 8 0 3.257245 -0.666790 -0.166256 17 1 0 -0.092271 2.807072 0.563519 18 1 0 0.865791 -2.106830 1.139519 19 16 0 1.992712 -0.169181 -0.610173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9951284 0.6855524 0.5875919 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6793896483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_transitionstatePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.004010 0.003905 -0.004132 Ang= -0.80 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) = -0.374963663938E-02 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109934 0.000245503 -0.000083715 2 6 0.000033903 -0.000024554 0.000096065 3 6 -0.000679180 0.000959556 0.000196253 4 6 0.000914813 -0.001523185 -0.001618516 5 6 -0.000550842 -0.000121242 0.000229315 6 6 0.000170440 -0.000370440 -0.000039787 7 1 0.000337600 -0.000448580 0.000318210 8 1 0.000031722 -0.000029918 -0.000017886 9 1 0.000034379 -0.000031873 0.000032321 10 6 0.000571899 0.001218664 0.001294883 11 6 0.001235451 0.000709485 0.002113007 12 1 0.000047755 0.000048903 0.000038962 13 1 0.000043360 0.000035992 -0.000014678 14 1 -0.000590690 0.000037406 -0.000182878 15 8 -0.002262822 -0.002023821 -0.000314210 16 8 -0.001287157 -0.000142400 0.001349960 17 1 0.000721998 0.000345318 -0.000067898 18 1 -0.000316677 0.000242907 -0.000229038 19 16 0.001653981 0.000872279 -0.003100369 ------------------------------------------------------------------- Cartesian Forces: Max 0.003100369 RMS 0.000892511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003200904 RMS 0.000646877 Search for a saddle point. Step number 2 out of a maximum of 97 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 --- -0.06994 0.00453 0.00676 0.00876 0.01093 Eigenvalues --- 0.01733 0.01784 0.01888 0.02253 0.02290 Eigenvalues --- 0.02412 0.02650 0.02791 0.03053 0.03389 Eigenvalues --- 0.03684 0.06490 0.07500 0.07720 0.08739 Eigenvalues --- 0.09556 0.10321 0.10760 0.10945 0.11160 Eigenvalues --- 0.11226 0.13978 0.14808 0.14981 0.16210 Eigenvalues --- 0.17247 0.22247 0.24715 0.26248 0.26545 Eigenvalues --- 0.26665 0.27124 0.27514 0.27808 0.28056 Eigenvalues --- 0.32276 0.40392 0.41022 0.42734 0.45184 Eigenvalues --- 0.49949 0.63844 0.64105 0.67816 0.71551 Eigenvalues --- 0.99154 Eigenvectors required to have negative eigenvalues: R15 D20 D27 D17 D35 1 0.64462 0.29155 -0.26175 0.24657 0.23426 D29 R19 R14 D36 A29 1 -0.19766 -0.17755 0.17556 0.15654 0.15289 RFO step: Lambda0=1.722243052D-04 Lambda=-4.01560263D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02031772 RMS(Int)= 0.00091969 Iteration 2 RMS(Cart)= 0.00165027 RMS(Int)= 0.00022601 Iteration 3 RMS(Cart)= 0.00000270 RMS(Int)= 0.00022600 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55660 0.00004 0.00000 0.00188 0.00189 2.55848 R2 2.73876 0.00037 0.00000 -0.00154 -0.00154 2.73722 R3 2.05575 -0.00005 0.00000 -0.00037 -0.00037 2.05538 R4 2.76239 -0.00009 0.00000 -0.00494 -0.00494 2.75745 R5 2.06131 -0.00004 0.00000 -0.00030 -0.00030 2.06101 R6 2.76241 0.00065 0.00000 -0.00202 -0.00203 2.76038 R7 2.58086 0.00016 0.00000 0.00738 0.00738 2.58823 R8 2.76393 0.00034 0.00000 -0.00167 -0.00167 2.76226 R9 2.58666 -0.00146 0.00000 0.00247 0.00247 2.58913 R10 2.55726 -0.00013 0.00000 0.00126 0.00126 2.55853 R11 2.05878 -0.00004 0.00000 -0.00044 -0.00044 2.05834 R12 2.06020 -0.00005 0.00000 -0.00015 -0.00015 2.06004 R13 2.04592 0.00010 0.00000 0.00346 0.00386 2.04978 R14 4.15059 0.00103 0.00000 0.03816 0.03802 4.18860 R15 3.99629 0.00205 0.00000 -0.03908 -0.03913 3.95715 R16 2.04841 0.00019 0.00000 -0.00043 -0.00043 2.04798 R17 2.05117 -0.00036 0.00000 -0.00161 -0.00161 2.04956 R18 2.04607 -0.00025 0.00000 -0.00082 -0.00082 2.04524 R19 2.74233 -0.00058 0.00000 0.00043 0.00043 2.74276 R20 2.70153 -0.00145 0.00000 -0.00602 -0.00602 2.69551 A1 2.09801 0.00009 0.00000 -0.00016 -0.00016 2.09785 A2 2.12777 -0.00003 0.00000 -0.00044 -0.00044 2.12732 A3 2.05740 -0.00005 0.00000 0.00060 0.00061 2.05801 A4 2.12601 -0.00015 0.00000 -0.00182 -0.00183 2.12417 A5 2.11721 0.00008 0.00000 0.00024 0.00025 2.11746 A6 2.03991 0.00007 0.00000 0.00160 0.00160 2.04151 A7 2.05850 0.00019 0.00000 0.00332 0.00330 2.06180 A8 2.09629 0.00071 0.00000 0.00742 0.00743 2.10372 A9 2.12128 -0.00088 0.00000 -0.01099 -0.01099 2.11029 A10 2.05120 -0.00018 0.00000 -0.00063 -0.00064 2.05055 A11 2.12529 -0.00019 0.00000 -0.00205 -0.00205 2.12324 A12 2.10036 0.00041 0.00000 0.00298 0.00299 2.10335 A13 2.12390 -0.00007 0.00000 -0.00120 -0.00121 2.12269 A14 2.04052 0.00003 0.00000 0.00116 0.00116 2.04168 A15 2.11863 0.00004 0.00000 0.00000 0.00000 2.11863 A16 2.10829 0.00013 0.00000 0.00069 0.00069 2.10898 A17 2.05280 -0.00008 0.00000 0.00008 0.00008 2.05288 A18 2.12209 -0.00005 0.00000 -0.00077 -0.00077 2.12132 A19 2.17699 -0.00109 0.00000 -0.01176 -0.01192 2.16506 A20 1.68483 0.00093 0.00000 -0.01846 -0.01843 1.66641 A21 2.12504 0.00064 0.00000 0.00779 0.00770 2.13275 A22 1.97589 0.00044 0.00000 0.00093 0.00073 1.97662 A23 1.72722 -0.00070 0.00000 0.00999 0.01004 1.73726 A24 2.14966 0.00006 0.00000 -0.00119 -0.00119 2.14847 A25 2.13010 0.00005 0.00000 -0.00181 -0.00182 2.12829 A26 1.94710 0.00011 0.00000 0.00262 0.00261 1.94971 A27 1.89999 0.00120 0.00000 -0.03839 -0.03751 1.86248 A28 2.12221 0.00188 0.00000 0.00817 0.00755 2.12976 A29 2.22309 0.00320 0.00000 0.04012 0.04012 2.26321 D1 -0.02118 0.00010 0.00000 0.00261 0.00260 -0.01858 D2 3.13208 -0.00004 0.00000 0.00065 0.00064 3.13273 D3 3.12317 0.00008 0.00000 0.00190 0.00190 3.12506 D4 -0.00675 -0.00005 0.00000 -0.00006 -0.00006 -0.00682 D5 -0.00478 0.00008 0.00000 0.00210 0.00210 -0.00268 D6 3.13771 -0.00005 0.00000 0.00165 0.00165 3.13936 D7 3.13417 0.00009 0.00000 0.00278 0.00277 3.13694 D8 -0.00652 -0.00004 0.00000 0.00233 0.00233 -0.00420 D9 0.03200 -0.00028 0.00000 -0.00989 -0.00989 0.02211 D10 3.04766 -0.00014 0.00000 -0.01296 -0.01297 3.03469 D11 -3.12078 -0.00015 0.00000 -0.00802 -0.00802 -3.12880 D12 -0.10512 -0.00001 0.00000 -0.01109 -0.01110 -0.11622 D13 -0.01752 0.00029 0.00000 0.01229 0.01230 -0.00521 D14 3.00370 0.00067 0.00000 0.01535 0.01536 3.01905 D15 -3.03128 0.00002 0.00000 0.01399 0.01399 -3.01729 D16 -0.01006 0.00041 0.00000 0.01705 0.01705 0.00698 D17 2.91386 0.00052 0.00000 -0.01277 -0.01276 2.90110 D18 -1.93894 0.00064 0.00000 0.01912 0.01914 -1.91981 D19 -0.10999 0.00060 0.00000 0.02101 0.02099 -0.08900 D20 -0.35829 0.00075 0.00000 -0.01484 -0.01483 -0.37311 D21 1.07209 0.00087 0.00000 0.01705 0.01707 1.08916 D22 2.90105 0.00083 0.00000 0.01894 0.01892 2.91996 D23 -0.00705 -0.00013 0.00000 -0.00825 -0.00824 -0.01529 D24 -3.13125 0.00004 0.00000 -0.00555 -0.00554 -3.13679 D25 -3.03007 -0.00047 0.00000 -0.01090 -0.01090 -3.04097 D26 0.12892 -0.00029 0.00000 -0.00820 -0.00820 0.12072 D27 0.47370 -0.00059 0.00000 0.00223 0.00223 0.47593 D28 -3.05228 0.00014 0.00000 0.00149 0.00149 -3.05079 D29 -2.79161 -0.00024 0.00000 0.00512 0.00512 -2.78649 D30 -0.03440 0.00049 0.00000 0.00437 0.00437 -0.03002 D31 0.01888 -0.00005 0.00000 0.00092 0.00092 0.01980 D32 -3.12365 0.00008 0.00000 0.00139 0.00139 -3.12226 D33 -3.14088 -0.00024 0.00000 -0.00190 -0.00189 3.14041 D34 -0.00022 -0.00011 0.00000 -0.00143 -0.00142 -0.00165 D35 -0.92949 -0.00003 0.00000 -0.10216 -0.10222 -1.03171 D36 -3.08787 -0.00077 0.00000 -0.10779 -0.10769 3.08762 D37 -1.35259 -0.00015 0.00000 0.04139 0.04016 -1.31244 D38 -1.85825 0.00002 0.00000 0.07032 0.07155 -1.78670 Item Value Threshold Converged? Maximum Force 0.003201 0.000450 NO RMS Force 0.000647 0.000300 NO Maximum Displacement 0.110618 0.001800 NO RMS Displacement 0.020525 0.001200 NO Predicted change in Energy=-1.223294D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.206484 1.689031 3.990587 2 6 0 -9.460965 2.348384 3.072722 3 6 0 -8.528656 1.647921 2.195590 4 6 0 -8.434522 0.194747 2.310329 5 6 0 -9.280970 -0.459636 3.306298 6 6 0 -10.110323 0.248581 4.108599 7 1 0 -7.027554 1.922241 0.650427 8 1 0 -10.891134 2.209894 4.656138 9 1 0 -9.524955 3.431559 2.962566 10 6 0 -7.879303 2.318070 1.193024 11 6 0 -7.692169 -0.549299 1.431405 12 1 0 -9.200772 -1.542827 3.388008 13 1 0 -10.727878 -0.239065 4.863057 14 1 0 -6.829699 -0.156437 0.904034 15 8 0 -8.923091 1.397394 -0.371535 16 8 0 -8.176732 -0.826135 -1.504415 17 1 0 -8.088760 3.356046 0.962294 18 1 0 -7.684799 -1.631168 1.460886 19 16 0 -8.908580 -0.040992 -0.564962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353891 0.000000 3 C 2.457399 1.459181 0.000000 4 C 2.862865 2.504591 1.460732 0.000000 5 C 2.437539 2.823461 2.498288 1.461727 0.000000 6 C 1.448472 2.429790 2.849461 2.458654 1.353914 7 H 4.616996 3.459856 2.171656 2.778321 4.219582 8 H 1.087659 2.138170 3.457082 3.949503 3.397218 9 H 2.134880 1.090640 2.182253 3.477269 3.913959 10 C 3.692942 2.456794 1.369635 2.462751 3.761150 11 C 4.228630 3.770825 2.472137 1.370110 2.459177 12 H 3.437945 3.912624 3.471955 2.183505 1.089225 13 H 2.179590 3.391941 3.938613 3.458915 2.136748 14 H 4.933075 4.230945 2.794687 2.162511 3.445509 15 O 4.556342 3.613391 2.609305 2.979505 4.135589 16 O 6.375029 5.716381 4.464845 3.957389 4.949406 17 H 4.053918 2.711501 2.152259 3.454064 4.634129 18 H 4.876680 4.646463 3.464724 2.148862 2.706621 19 S 5.042872 4.387139 3.258438 2.923628 3.911597 6 7 8 9 10 6 C 0.000000 7 H 4.925805 0.000000 8 H 2.180875 5.572766 0.000000 9 H 3.433278 3.723042 2.495416 0.000000 10 C 4.214359 1.084698 4.590860 2.660696 0.000000 11 C 3.694787 2.675845 5.314643 4.642282 2.883340 12 H 2.134403 4.921780 4.306784 5.003060 4.633655 13 H 1.090128 6.009151 2.463101 4.304924 5.303062 14 H 4.603886 2.103417 6.014404 4.937172 2.703400 15 O 4.775028 2.216512 5.459931 3.951745 2.094034 16 O 6.033218 3.676618 7.384976 6.316611 4.153392 17 H 4.862334 1.810861 4.776134 2.463624 1.083744 18 H 4.053025 3.703448 5.936664 5.592175 3.963088 19 S 4.834274 2.978206 6.021370 4.988183 3.116906 11 12 13 14 15 11 C 0.000000 12 H 2.662945 0.000000 13 H 4.592168 2.491509 0.000000 14 H 1.084581 3.703267 5.556662 0.000000 15 O 2.924956 4.780812 5.773752 2.902370 0.000000 16 O 2.988390 5.049564 6.884599 2.839651 2.604717 17 H 3.953361 5.578495 5.925008 3.731777 2.512275 18 H 1.082296 2.453523 4.772112 1.793353 3.750110 19 S 2.392386 4.238732 5.728217 2.548141 1.451406 16 17 18 19 16 O 0.000000 17 H 4.856236 0.000000 18 H 3.111765 5.028328 0.000000 19 S 1.426402 3.813723 2.851379 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 -3.015589 0.281512 -0.595604 2 6 0 -2.135169 1.201369 -0.135448 3 6 0 -0.890956 0.811533 0.519664 4 6 0 -0.596433 -0.613578 0.646369 5 6 0 -1.577570 -1.555505 0.110844 6 6 0 -2.726855 -1.131969 -0.466084 7 1 0 0.872991 1.571180 1.533329 8 1 0 -3.950850 0.568735 -1.070781 9 1 0 -2.330187 2.270190 -0.230779 10 6 0 0.039658 1.755642 0.863926 11 6 0 0.610053 -1.059220 1.118592 12 1 0 -1.351815 -2.616085 0.213872 13 1 0 -3.465857 -1.835946 -0.849061 14 1 0 1.228073 -0.484817 1.800082 15 8 0 1.451975 1.176187 -0.569452 16 8 0 3.278049 -0.635346 -0.159142 17 1 0 -0.070526 2.799838 0.595570 18 1 0 0.864531 -2.111010 1.137173 19 16 0 2.007538 -0.164220 -0.604638 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0081485 0.6834769 0.5879070 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8069733842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_transitionstatePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001870 -0.000362 -0.001071 Ang= -0.25 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) = -0.371253438749E-02 A.U. after 16 cycles NFock= 15 Conv=0.67D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214534 0.000628379 -0.000342196 2 6 -0.000587701 0.000109969 0.000486937 3 6 0.001282929 0.001623202 -0.002006385 4 6 0.001111596 -0.001731588 -0.002026997 5 6 -0.000616121 -0.000017570 0.000535173 6 6 0.000252341 -0.000695090 -0.000170584 7 1 -0.000688670 0.000164854 0.000192516 8 1 0.000002006 0.000000996 0.000008831 9 1 0.000008101 -0.000015027 0.000005574 10 6 0.000406152 0.000158979 0.003024382 11 6 0.000246915 0.000362829 0.001816889 12 1 -0.000004611 -0.000003256 -0.000012497 13 1 0.000014096 0.000011664 -0.000008209 14 1 -0.000770992 0.000013109 -0.000519895 15 8 -0.000015326 -0.002759090 -0.002302065 16 8 -0.000202736 0.000683738 0.000632926 17 1 -0.000166945 -0.000279383 -0.000071149 18 1 -0.000232137 0.000220756 -0.000269354 19 16 -0.000253430 0.001522529 0.001026102 ------------------------------------------------------------------- Cartesian Forces: Max 0.003024382 RMS 0.000944253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002517346 RMS 0.000644750 Search for a saddle point. Step number 3 out of a maximum of 97 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 --- -0.06720 0.00563 0.00745 0.00880 0.01094 Eigenvalues --- 0.01711 0.01780 0.01885 0.02255 0.02289 Eigenvalues --- 0.02398 0.02657 0.02791 0.03053 0.03389 Eigenvalues --- 0.03688 0.06485 0.07499 0.07862 0.08741 Eigenvalues --- 0.09532 0.10320 0.10760 0.10945 0.11160 Eigenvalues --- 0.11226 0.13966 0.14808 0.14979 0.16209 Eigenvalues --- 0.17245 0.22229 0.24715 0.26248 0.26545 Eigenvalues --- 0.26665 0.27123 0.27515 0.27808 0.28056 Eigenvalues --- 0.32294 0.40391 0.41033 0.42741 0.45190 Eigenvalues --- 0.49954 0.63843 0.64095 0.67820 0.71549 Eigenvalues --- 0.99594 Eigenvectors required to have negative eigenvalues: R15 D20 D27 D17 R14 1 0.64487 0.29618 -0.26307 0.25127 0.21136 D29 R19 A29 D35 D38 1 -0.19535 -0.17730 0.16848 0.15103 0.14392 RFO step: Lambda0=7.700861108D-05 Lambda=-1.94178391D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01963731 RMS(Int)= 0.00048054 Iteration 2 RMS(Cart)= 0.00093086 RMS(Int)= 0.00006649 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00006648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55848 -0.00035 0.00000 0.00011 0.00011 2.55859 R2 2.73722 0.00063 0.00000 -0.00032 -0.00032 2.73690 R3 2.05538 0.00000 0.00000 0.00003 0.00003 2.05541 R4 2.75745 0.00037 0.00000 0.00008 0.00007 2.75752 R5 2.06101 -0.00002 0.00000 0.00005 0.00005 2.06106 R6 2.76038 0.00115 0.00000 -0.00104 -0.00104 2.75935 R7 2.58823 -0.00252 0.00000 0.00027 0.00027 2.58850 R8 2.76226 0.00048 0.00000 -0.00037 -0.00037 2.76189 R9 2.58913 -0.00139 0.00000 0.00119 0.00119 2.59032 R10 2.55853 -0.00030 0.00000 0.00018 0.00018 2.55871 R11 2.05834 0.00000 0.00000 0.00009 0.00009 2.05843 R12 2.06004 -0.00002 0.00000 0.00007 0.00007 2.06011 R13 2.04978 -0.00094 0.00000 -0.00145 -0.00134 2.04844 R14 4.18860 0.00027 0.00000 -0.02485 -0.02488 4.16372 R15 3.95715 0.00079 0.00000 -0.00768 -0.00771 3.94944 R16 2.04798 -0.00022 0.00000 0.00019 0.00019 2.04817 R17 2.04956 -0.00036 0.00000 0.00049 0.00049 2.05005 R18 2.04524 -0.00023 0.00000 0.00030 0.00030 2.04555 R19 2.74276 -0.00241 0.00000 0.00249 0.00249 2.74525 R20 2.69551 -0.00090 0.00000 0.00166 0.00166 2.69717 A1 2.09785 0.00017 0.00000 -0.00015 -0.00015 2.09770 A2 2.12732 -0.00008 0.00000 -0.00002 -0.00002 2.12730 A3 2.05801 -0.00009 0.00000 0.00017 0.00017 2.05818 A4 2.12417 -0.00016 0.00000 0.00019 0.00018 2.12436 A5 2.11746 0.00008 0.00000 -0.00032 -0.00031 2.11714 A6 2.04151 0.00008 0.00000 0.00011 0.00012 2.04163 A7 2.06180 0.00011 0.00000 -0.00036 -0.00037 2.06143 A8 2.10372 0.00067 0.00000 -0.00179 -0.00178 2.10194 A9 2.11029 -0.00080 0.00000 0.00207 0.00208 2.11237 A10 2.05055 -0.00031 0.00000 0.00040 0.00039 2.05094 A11 2.12324 0.00027 0.00000 -0.00045 -0.00045 2.12279 A12 2.10335 0.00003 0.00000 -0.00043 -0.00043 2.10292 A13 2.12269 0.00000 0.00000 0.00004 0.00004 2.12273 A14 2.04168 -0.00001 0.00000 -0.00002 -0.00002 2.04166 A15 2.11863 0.00001 0.00000 -0.00001 0.00000 2.11863 A16 2.10898 0.00018 0.00000 -0.00022 -0.00022 2.10876 A17 2.05288 -0.00010 0.00000 0.00024 0.00024 2.05312 A18 2.12132 -0.00009 0.00000 -0.00002 -0.00001 2.12131 A19 2.16506 -0.00015 0.00000 0.00027 0.00024 2.16530 A20 1.66641 -0.00164 0.00000 0.01256 0.01259 1.67899 A21 2.13275 0.00069 0.00000 -0.00254 -0.00253 2.13022 A22 1.97662 -0.00043 0.00000 0.00250 0.00252 1.97914 A23 1.73726 0.00096 0.00000 -0.00609 -0.00609 1.73117 A24 2.14847 0.00023 0.00000 -0.00054 -0.00055 2.14792 A25 2.12829 0.00010 0.00000 -0.00080 -0.00081 2.12748 A26 1.94971 -0.00002 0.00000 -0.00108 -0.00109 1.94862 A27 1.86248 -0.00081 0.00000 0.02711 0.02744 1.88992 A28 2.12976 -0.00178 0.00000 0.00175 0.00150 2.13127 A29 2.26321 -0.00067 0.00000 -0.01121 -0.01121 2.25200 D1 -0.01858 -0.00005 0.00000 -0.00200 -0.00200 -0.02058 D2 3.13273 0.00001 0.00000 -0.00018 -0.00018 3.13255 D3 3.12506 -0.00006 0.00000 -0.00188 -0.00188 3.12318 D4 -0.00682 0.00001 0.00000 -0.00006 -0.00006 -0.00687 D5 -0.00268 -0.00005 0.00000 -0.00300 -0.00300 -0.00568 D6 3.13936 0.00001 0.00000 -0.00276 -0.00276 3.13661 D7 3.13694 -0.00005 0.00000 -0.00312 -0.00312 3.13383 D8 -0.00420 0.00001 0.00000 -0.00287 -0.00287 -0.00707 D9 0.02211 0.00016 0.00000 0.00973 0.00973 0.03184 D10 3.03469 -0.00002 0.00000 0.00920 0.00920 3.04388 D11 -3.12880 0.00010 0.00000 0.00798 0.00798 -3.12082 D12 -0.11622 -0.00009 0.00000 0.00745 0.00745 -0.10877 D13 -0.00521 -0.00017 0.00000 -0.01227 -0.01227 -0.01748 D14 3.01905 -0.00030 0.00000 -0.01698 -0.01698 3.00208 D15 -3.01729 -0.00010 0.00000 -0.01144 -0.01144 -3.02872 D16 0.00698 -0.00023 0.00000 -0.01614 -0.01614 -0.00916 D17 2.90110 0.00045 0.00000 -0.01242 -0.01241 2.88870 D18 -1.91981 -0.00071 0.00000 -0.01510 -0.01511 -1.93491 D19 -0.08900 -0.00048 0.00000 -0.01465 -0.01465 -0.10365 D20 -0.37311 0.00033 0.00000 -0.01316 -0.01315 -0.38626 D21 1.08916 -0.00083 0.00000 -0.01584 -0.01584 1.07332 D22 2.91996 -0.00059 0.00000 -0.01539 -0.01539 2.90457 D23 -0.01529 0.00007 0.00000 0.00784 0.00784 -0.00746 D24 -3.13679 0.00001 0.00000 0.00692 0.00693 -3.12986 D25 -3.04097 0.00018 0.00000 0.01249 0.01249 -3.02848 D26 0.12072 0.00013 0.00000 0.01158 0.01158 0.13230 D27 0.47593 -0.00065 0.00000 0.01168 0.01168 0.48760 D28 -3.05079 0.00038 0.00000 0.00353 0.00353 -3.04726 D29 -2.78649 -0.00081 0.00000 0.00689 0.00689 -2.77961 D30 -0.03002 0.00022 0.00000 -0.00126 -0.00126 -0.03128 D31 0.01980 0.00005 0.00000 -0.00012 -0.00012 0.01968 D32 -3.12226 -0.00002 0.00000 -0.00037 -0.00037 -3.12263 D33 3.14041 0.00011 0.00000 0.00083 0.00083 3.14124 D34 -0.00165 0.00004 0.00000 0.00058 0.00058 -0.00107 D35 -1.03171 0.00151 0.00000 0.07062 0.07058 -0.96112 D36 3.08762 0.00102 0.00000 0.07129 0.07127 -3.12429 D37 -1.31244 0.00020 0.00000 -0.04695 -0.04726 -1.35970 D38 -1.78670 0.00022 0.00000 -0.07006 -0.06975 -1.85645 Item Value Threshold Converged? Maximum Force 0.002517 0.000450 NO RMS Force 0.000645 0.000300 NO Maximum Displacement 0.099844 0.001800 NO RMS Displacement 0.019352 0.001200 NO Predicted change in Energy=-6.057007D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.209645 1.685961 3.988716 2 6 0 -9.466594 2.347242 3.070152 3 6 0 -8.528562 1.650163 2.196368 4 6 0 -8.435078 0.197174 2.306894 5 6 0 -9.275878 -0.459360 3.305938 6 6 0 -10.106687 0.246347 4.109102 7 1 0 -7.012983 1.939243 0.668602 8 1 0 -10.897242 2.204775 4.652857 9 1 0 -9.535935 3.429933 2.958223 10 6 0 -7.874709 2.326065 1.200416 11 6 0 -7.702523 -0.545684 1.417820 12 1 0 -9.190980 -1.542160 3.388732 13 1 0 -10.720344 -0.242986 4.865696 14 1 0 -6.838857 -0.154888 0.890337 15 8 0 -8.870255 1.404163 -0.389206 16 8 0 -8.209507 -0.860989 -1.480748 17 1 0 -8.095995 3.360944 0.966373 18 1 0 -7.698987 -1.627840 1.443122 19 16 0 -8.906585 -0.039795 -0.544341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353949 0.000000 3 C 2.457607 1.459219 0.000000 4 C 2.862534 2.503873 1.460183 0.000000 5 C 2.437316 2.822939 2.497942 1.461530 0.000000 6 C 1.448303 2.429588 2.849514 2.458586 1.354009 7 H 4.615838 3.457472 2.171317 2.782294 4.222503 8 H 1.087677 2.138225 3.457250 3.949209 3.397150 9 H 2.134769 1.090668 2.182384 3.476614 3.913456 10 C 3.692733 2.455699 1.369777 2.463835 3.762325 11 C 4.227931 3.769770 2.471886 1.370739 2.459244 12 H 3.437793 3.912148 3.471521 2.183356 1.089274 13 H 2.179620 3.391924 3.938684 3.458850 2.136854 14 H 4.934662 4.232877 2.796253 2.162984 3.444836 15 O 4.586892 3.634856 2.619631 2.985826 4.158285 16 O 6.356300 5.708214 4.464176 3.939140 4.920449 17 H 4.050635 2.707770 2.150993 3.452740 4.632538 18 H 4.874908 4.644667 3.464228 2.149095 2.705922 19 S 5.022430 4.367621 3.241967 2.899657 3.890637 6 7 8 9 10 6 C 0.000000 7 H 4.926859 0.000000 8 H 2.180845 5.570661 0.000000 9 H 3.433002 3.718845 2.495186 0.000000 10 C 4.215140 1.083988 4.590181 2.658586 0.000000 11 C 3.694633 2.685452 5.313823 4.641095 2.885109 12 H 2.134527 4.925743 4.306838 5.002603 4.635133 13 H 1.090163 6.010178 2.463357 4.304836 5.303955 14 H 4.604362 2.113024 6.016232 4.939769 2.706338 15 O 4.806670 2.203346 5.492910 3.968899 2.089956 16 O 6.005989 3.727288 7.365048 6.314736 4.178282 17 H 4.860076 1.811854 4.772198 2.458791 1.083844 18 H 4.051795 3.714103 5.934658 5.590257 3.965242 19 S 4.814213 2.995589 6.000973 4.970216 3.115484 11 12 13 14 15 11 C 0.000000 12 H 2.663262 0.000000 13 H 4.592027 2.491631 0.000000 14 H 1.084840 3.701214 5.556723 0.000000 15 O 2.903592 4.801719 5.809468 2.862595 0.000000 16 O 2.959417 5.013893 6.852998 2.828304 2.599801 17 H 3.952260 5.577387 5.922857 3.734602 2.503212 18 H 1.082458 2.453321 4.770789 1.793036 3.731264 19 S 2.357067 4.219839 5.709597 2.519334 1.452722 16 17 18 19 16 O 0.000000 17 H 4.881189 0.000000 18 H 3.065568 5.027212 0.000000 19 S 1.427283 3.808457 2.816058 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 -3.012899 0.265859 -0.602315 2 6 0 -2.135328 1.194863 -0.155104 3 6 0 -0.892005 0.818455 0.509565 4 6 0 -0.589604 -0.603224 0.649258 5 6 0 -1.569177 -1.555912 0.130710 6 6 0 -2.720610 -1.144543 -0.450940 7 1 0 0.854323 1.604981 1.532470 8 1 0 -3.948256 0.543490 -1.083010 9 1 0 -2.333149 2.261570 -0.267176 10 6 0 0.029689 1.773107 0.849284 11 6 0 0.624973 -1.037576 1.113013 12 1 0 -1.340149 -2.614185 0.249553 13 1 0 -3.458345 -1.856462 -0.821580 14 1 0 1.242772 -0.456114 1.789108 15 8 0 1.479130 1.191778 -0.539634 16 8 0 3.260367 -0.667790 -0.181630 17 1 0 -0.082966 2.810917 0.557778 18 1 0 0.885419 -2.087945 1.137643 19 16 0 1.990884 -0.166520 -0.599095 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0048038 0.6878351 0.5892381 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0091398289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_transitionstatePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003926 -0.000316 -0.000256 Ang= 0.45 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) = -0.372996902792E-02 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061551 0.000224041 -0.000156933 2 6 -0.000253239 0.000020873 0.000182287 3 6 0.000314974 0.000655657 -0.000848141 4 6 0.000233309 -0.000365941 -0.000506323 5 6 -0.000203922 -0.000000775 0.000123539 6 6 0.000100278 -0.000244258 -0.000034048 7 1 -0.000161681 0.000029868 0.000020307 8 1 0.000003482 0.000002534 0.000009531 9 1 0.000021823 -0.000001441 0.000015982 10 6 0.000250911 -0.000032455 0.001257871 11 6 0.000379044 -0.000130929 0.000584540 12 1 -0.000003177 -0.000001053 0.000000653 13 1 0.000004769 0.000004504 -0.000005665 14 1 0.000050269 0.000074235 0.000012877 15 8 -0.000597353 -0.001092141 -0.000448357 16 8 0.000019285 0.000137470 0.000390862 17 1 0.000148318 -0.000087453 -0.000075533 18 1 -0.000000742 -0.000052230 0.000057715 19 16 -0.000367898 0.000859492 -0.000581164 ------------------------------------------------------------------- Cartesian Forces: Max 0.001257871 RMS 0.000359300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000961908 RMS 0.000282579 Search for a saddle point. Step number 4 out of a maximum of 97 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 --- -0.04172 0.00524 0.00793 0.00877 0.01095 Eigenvalues --- 0.01666 0.01754 0.01902 0.02259 0.02292 Eigenvalues --- 0.02451 0.02625 0.02770 0.03045 0.03305 Eigenvalues --- 0.03699 0.06371 0.07423 0.07819 0.08729 Eigenvalues --- 0.09614 0.10322 0.10760 0.10945 0.11160 Eigenvalues --- 0.11226 0.14140 0.14808 0.14985 0.16275 Eigenvalues --- 0.17488 0.22209 0.24812 0.26248 0.26545 Eigenvalues --- 0.26670 0.27127 0.27523 0.27813 0.28057 Eigenvalues --- 0.32475 0.40421 0.41054 0.42819 0.45197 Eigenvalues --- 0.49962 0.63848 0.64201 0.67856 0.71550 Eigenvalues --- 0.99935 Eigenvectors required to have negative eigenvalues: R15 D20 D27 D17 R14 1 0.67441 0.27748 -0.27267 0.23148 0.21553 D29 A29 D35 R19 D36 1 -0.21002 0.20071 0.19192 -0.15945 0.10983 RFO step: Lambda0=5.782424535D-05 Lambda=-3.23791252D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00841485 RMS(Int)= 0.00008150 Iteration 2 RMS(Cart)= 0.00012025 RMS(Int)= 0.00001284 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55859 -0.00017 0.00000 0.00052 0.00052 2.55912 R2 2.73690 0.00018 0.00000 -0.00069 -0.00069 2.73621 R3 2.05541 0.00000 0.00000 -0.00004 -0.00004 2.05537 R4 2.75752 0.00016 0.00000 -0.00116 -0.00116 2.75636 R5 2.06106 0.00000 0.00000 -0.00005 -0.00005 2.06101 R6 2.75935 0.00059 0.00000 -0.00194 -0.00194 2.75741 R7 2.58850 -0.00084 0.00000 0.00207 0.00207 2.59057 R8 2.76189 0.00015 0.00000 -0.00077 -0.00077 2.76113 R9 2.59032 -0.00014 0.00000 0.00206 0.00206 2.59238 R10 2.55871 -0.00011 0.00000 0.00050 0.00050 2.55920 R11 2.05843 0.00000 0.00000 -0.00006 -0.00006 2.05837 R12 2.06011 -0.00001 0.00000 -0.00002 -0.00002 2.06009 R13 2.04844 -0.00031 0.00000 -0.00020 -0.00018 2.04826 R14 4.16372 0.00050 0.00000 -0.00051 -0.00053 4.16319 R15 3.94944 0.00054 0.00000 -0.03143 -0.03142 3.91802 R16 2.04817 -0.00010 0.00000 0.00003 0.00003 2.04820 R17 2.05005 0.00006 0.00000 0.00024 0.00024 2.05029 R18 2.04555 0.00005 0.00000 0.00008 0.00008 2.04562 R19 2.74525 -0.00096 0.00000 0.00283 0.00283 2.74807 R20 2.69717 -0.00033 0.00000 0.00089 0.00089 2.69806 A1 2.09770 0.00004 0.00000 -0.00017 -0.00017 2.09752 A2 2.12730 -0.00002 0.00000 -0.00014 -0.00014 2.12717 A3 2.05818 -0.00002 0.00000 0.00031 0.00031 2.05849 A4 2.12436 0.00000 0.00000 -0.00041 -0.00042 2.12394 A5 2.11714 0.00001 0.00000 -0.00005 -0.00005 2.11709 A6 2.04163 0.00000 0.00000 0.00047 0.00047 2.04210 A7 2.06143 0.00002 0.00000 0.00082 0.00082 2.06225 A8 2.10194 -0.00017 0.00000 0.00063 0.00063 2.10256 A9 2.11237 0.00017 0.00000 -0.00181 -0.00181 2.11056 A10 2.05094 -0.00020 0.00000 0.00011 0.00011 2.05105 A11 2.12279 0.00044 0.00000 -0.00020 -0.00020 2.12259 A12 2.10292 -0.00021 0.00000 -0.00004 -0.00004 2.10288 A13 2.12273 0.00008 0.00000 -0.00026 -0.00026 2.12247 A14 2.04166 -0.00003 0.00000 0.00045 0.00045 2.04211 A15 2.11863 -0.00005 0.00000 -0.00018 -0.00018 2.11845 A16 2.10876 0.00007 0.00000 -0.00004 -0.00004 2.10871 A17 2.05312 -0.00004 0.00000 0.00024 0.00024 2.05337 A18 2.12131 -0.00003 0.00000 -0.00020 -0.00020 2.12110 A19 2.16530 -0.00022 0.00000 -0.00095 -0.00096 2.16434 A20 1.67899 0.00033 0.00000 -0.00331 -0.00333 1.67567 A21 2.13022 0.00025 0.00000 -0.00040 -0.00041 2.12981 A22 1.97914 -0.00001 0.00000 0.00019 0.00017 1.97931 A23 1.73117 -0.00063 0.00000 -0.00191 -0.00191 1.72926 A24 2.14792 -0.00007 0.00000 -0.00120 -0.00121 2.14671 A25 2.12748 -0.00003 0.00000 -0.00101 -0.00102 2.12646 A26 1.94862 0.00007 0.00000 -0.00011 -0.00012 1.94850 A27 1.88992 0.00043 0.00000 -0.00972 -0.00967 1.88024 A28 2.13127 0.00038 0.00000 0.00040 0.00037 2.13164 A29 2.25200 0.00009 0.00000 -0.00628 -0.00628 2.24573 D1 -0.02058 0.00006 0.00000 -0.00051 -0.00051 -0.02109 D2 3.13255 -0.00002 0.00000 -0.00020 -0.00020 3.13234 D3 3.12318 0.00006 0.00000 -0.00046 -0.00046 3.12272 D4 -0.00687 -0.00003 0.00000 -0.00015 -0.00015 -0.00702 D5 -0.00568 0.00007 0.00000 0.00139 0.00139 -0.00429 D6 3.13661 -0.00002 0.00000 0.00179 0.00179 3.13840 D7 3.13383 0.00007 0.00000 0.00134 0.00134 3.13516 D8 -0.00707 -0.00002 0.00000 0.00174 0.00174 -0.00533 D9 0.03184 -0.00019 0.00000 -0.00220 -0.00220 0.02964 D10 3.04388 -0.00007 0.00000 -0.00543 -0.00543 3.03845 D11 -3.12082 -0.00011 0.00000 -0.00250 -0.00250 -3.12332 D12 -0.10877 0.00001 0.00000 -0.00573 -0.00573 -0.11450 D13 -0.01748 0.00019 0.00000 0.00397 0.00397 -0.01351 D14 3.00208 0.00044 0.00000 0.00273 0.00273 3.00481 D15 -3.02872 0.00009 0.00000 0.00703 0.00703 -3.02169 D16 -0.00916 0.00035 0.00000 0.00579 0.00579 -0.00337 D17 2.88870 0.00041 0.00000 -0.00886 -0.00887 2.87983 D18 -1.93491 0.00070 0.00000 0.00588 0.00589 -1.92902 D19 -0.10365 0.00024 0.00000 0.00122 0.00122 -0.10244 D20 -0.38626 0.00052 0.00000 -0.01198 -0.01199 -0.39825 D21 1.07332 0.00081 0.00000 0.00276 0.00277 1.07608 D22 2.90457 0.00034 0.00000 -0.00190 -0.00190 2.90267 D23 -0.00746 -0.00007 0.00000 -0.00328 -0.00328 -0.01073 D24 -3.12986 0.00003 0.00000 -0.00342 -0.00342 -3.13329 D25 -3.02848 -0.00037 0.00000 -0.00203 -0.00203 -3.03051 D26 0.13230 -0.00027 0.00000 -0.00218 -0.00218 0.13012 D27 0.48760 -0.00011 0.00000 0.00690 0.00689 0.49450 D28 -3.04726 -0.00017 0.00000 -0.00055 -0.00055 -3.04781 D29 -2.77961 0.00016 0.00000 0.00562 0.00562 -2.77398 D30 -0.03128 0.00009 0.00000 -0.00182 -0.00182 -0.03311 D31 0.01968 -0.00006 0.00000 0.00059 0.00059 0.02027 D32 -3.12263 0.00003 0.00000 0.00017 0.00017 -3.12246 D33 3.14124 -0.00016 0.00000 0.00075 0.00075 -3.14119 D34 -0.00107 -0.00007 0.00000 0.00033 0.00033 -0.00074 D35 -0.96112 0.00028 0.00000 -0.02306 -0.02306 -0.98419 D36 -3.12429 0.00008 0.00000 -0.02130 -0.02130 3.13760 D37 -1.35970 0.00024 0.00000 0.01242 0.01235 -1.34735 D38 -1.85645 0.00030 0.00000 0.01793 0.01800 -1.83845 Item Value Threshold Converged? Maximum Force 0.000962 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.040029 0.001800 NO RMS Displacement 0.008427 0.001200 NO Predicted change in Energy= 1.274720D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.207433 1.687028 3.989041 2 6 0 -9.464322 2.347125 3.069267 3 6 0 -8.529271 1.648154 2.194829 4 6 0 -8.435826 0.196296 2.306690 5 6 0 -9.277743 -0.459435 3.304726 6 6 0 -10.107187 0.247523 4.108644 7 1 0 -7.014496 1.934992 0.665317 8 1 0 -10.892834 2.207223 4.654331 9 1 0 -9.531727 3.429944 2.957669 10 6 0 -7.879226 2.320862 1.192737 11 6 0 -7.702359 -0.547742 1.417678 12 1 0 -9.195486 -1.542476 3.386596 13 1 0 -10.721750 -0.241306 4.864813 14 1 0 -6.834975 -0.157958 0.895309 15 8 0 -8.884193 1.403734 -0.371745 16 8 0 -8.194185 -0.839806 -1.484546 17 1 0 -8.101772 3.354916 0.956176 18 1 0 -7.698957 -1.629890 1.445012 19 16 0 -8.903605 -0.040876 -0.537490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354226 0.000000 3 C 2.457018 1.458603 0.000000 4 C 2.862024 2.503077 1.459156 0.000000 5 C 2.437194 2.822594 2.496801 1.461125 0.000000 6 C 1.447940 2.429385 2.848556 2.458274 1.354271 7 H 4.615569 3.456946 2.171688 2.781609 4.221617 8 H 1.087653 2.138375 3.456608 3.948688 3.397208 9 H 2.134962 1.090639 2.182113 3.475810 3.913084 10 C 3.693455 2.456539 1.370869 2.462616 3.761170 11 C 4.228653 3.769949 2.471782 1.371827 2.459794 12 H 3.437538 3.911773 3.470486 2.183256 1.089241 13 H 2.179442 3.391914 3.937745 3.458459 2.136962 14 H 4.934432 4.232611 2.796682 2.163380 3.444314 15 O 4.565925 3.614844 2.602501 2.972028 4.140377 16 O 6.355959 5.701491 4.454215 3.937686 4.925029 17 H 4.051410 2.708752 2.151755 3.451428 4.631184 18 H 4.875088 4.644499 3.463700 2.149516 2.705747 19 S 5.017480 4.361840 3.233963 2.892132 3.883014 6 7 8 9 10 6 C 0.000000 7 H 4.926336 0.000000 8 H 2.180698 5.570265 0.000000 9 H 3.432739 3.718361 2.495259 0.000000 10 C 4.214862 1.083894 4.591011 2.660039 0.000000 11 C 3.695530 2.683873 5.314593 4.641136 2.882841 12 H 2.134630 4.924923 4.306784 5.002199 4.633674 13 H 1.090152 6.009640 2.463507 4.304814 5.303658 14 H 4.604053 2.113188 6.015858 4.939518 2.706191 15 O 4.786065 2.203066 5.471898 3.950926 2.073327 16 O 6.010461 3.703118 7.365658 6.305003 4.154139 17 H 4.859592 1.811892 4.773214 2.460970 1.083861 18 H 4.052059 3.712788 5.934983 5.590089 3.962901 19 S 4.808154 2.986559 5.997165 4.965608 3.101749 11 12 13 14 15 11 C 0.000000 12 H 2.663750 0.000000 13 H 4.592751 2.491515 0.000000 14 H 1.084968 3.700732 5.556161 0.000000 15 O 2.899487 4.785622 5.788290 2.871167 0.000000 16 O 2.958056 5.022388 6.860113 2.824195 2.597675 17 H 3.950095 5.575625 5.922375 3.734803 2.486497 18 H 1.082498 2.452956 4.770795 1.793104 3.729379 19 S 2.350019 4.211704 5.703569 2.519098 1.454217 16 17 18 19 16 O 0.000000 17 H 4.854004 0.000000 18 H 3.074377 5.024889 0.000000 19 S 1.427754 3.795442 2.811842 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 -3.011963 0.272303 -0.594752 2 6 0 -2.130977 1.197795 -0.146139 3 6 0 -0.886684 0.815595 0.512025 4 6 0 -0.587407 -0.606185 0.646604 5 6 0 -1.568678 -1.554890 0.125115 6 6 0 -2.721251 -1.138909 -0.451586 7 1 0 0.864417 1.594552 1.533349 8 1 0 -3.948634 0.554018 -1.070433 9 1 0 -2.327444 2.265334 -0.252229 10 6 0 0.042324 1.766013 0.848082 11 6 0 0.627913 -1.044768 1.107637 12 1 0 -1.340591 -2.614078 0.237108 13 1 0 -3.460525 -1.848081 -0.824389 14 1 0 1.244156 -0.468373 1.789671 15 8 0 1.461506 1.185264 -0.547388 16 8 0 3.262938 -0.649289 -0.177019 17 1 0 -0.067297 2.804691 0.558452 18 1 0 0.885131 -2.096053 1.128624 19 16 0 1.985973 -0.170096 -0.599176 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0135578 0.6895236 0.5908609 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2472743304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_transitionstatePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001224 -0.000642 0.000165 Ang= -0.16 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) = -0.371939777961E-02 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004402 -0.000018733 -0.000000311 2 6 -0.000015431 0.000008312 -0.000000319 3 6 -0.000054820 -0.000031742 -0.000004046 4 6 -0.000051057 0.000050028 0.000051936 5 6 0.000027379 0.000000439 -0.000037390 6 6 -0.000012399 0.000022045 0.000008815 7 1 0.000037854 0.000031087 0.000020583 8 1 -0.000002087 0.000001811 0.000000178 9 1 0.000001379 0.000001817 0.000002908 10 6 0.000013057 -0.000062627 0.000042975 11 6 0.000011932 -0.000099428 -0.000520116 12 1 0.000016679 0.000002207 0.000014761 13 1 0.000003084 -0.000000133 0.000002994 14 1 0.000113738 -0.000004073 0.000112102 15 8 -0.000124498 0.000027564 0.000100240 16 8 0.000171581 -0.000099116 0.000364053 17 1 0.000063798 -0.000017753 -0.000081778 18 1 0.000018484 -0.000012712 0.000047182 19 16 -0.000214270 0.000201007 -0.000124768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520116 RMS 0.000106338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000897886 RMS 0.000228166 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04268 0.00502 0.00751 0.00877 0.01094 Eigenvalues --- 0.01590 0.01747 0.01903 0.02259 0.02291 Eigenvalues --- 0.02465 0.02660 0.02761 0.03043 0.03296 Eigenvalues --- 0.03717 0.06315 0.07405 0.07816 0.08731 Eigenvalues --- 0.09669 0.10328 0.10759 0.10945 0.11161 Eigenvalues --- 0.11226 0.14221 0.14808 0.14987 0.16284 Eigenvalues --- 0.17542 0.22207 0.24813 0.26248 0.26546 Eigenvalues --- 0.26670 0.27128 0.27523 0.27818 0.28057 Eigenvalues --- 0.32680 0.40429 0.41056 0.42847 0.45199 Eigenvalues --- 0.49974 0.63848 0.64216 0.67883 0.71560 Eigenvalues --- 0.99926 Eigenvectors required to have negative eigenvalues: R15 D27 D20 D17 D29 1 0.70649 -0.29373 0.28893 0.24245 -0.23017 R14 R19 A29 D35 R9 1 0.18941 -0.15431 0.13655 0.13551 -0.11279 RFO step: Lambda0=7.615167007D-07 Lambda=-1.60629977D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00374024 RMS(Int)= 0.00002123 Iteration 2 RMS(Cart)= 0.00002999 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55912 0.00002 0.00000 -0.00014 -0.00014 2.55898 R2 2.73621 0.00005 0.00000 0.00027 0.00027 2.73648 R3 2.05537 0.00000 0.00000 0.00000 0.00000 2.05536 R4 2.75636 -0.00003 0.00000 0.00006 0.00006 2.75642 R5 2.06101 0.00000 0.00000 -0.00004 -0.00004 2.06097 R6 2.75741 -0.00003 0.00000 0.00087 0.00087 2.75828 R7 2.59057 -0.00022 0.00000 -0.00065 -0.00065 2.58992 R8 2.76113 -0.00004 0.00000 0.00028 0.00028 2.76141 R9 2.59238 0.00037 0.00000 -0.00067 -0.00067 2.59171 R10 2.55920 0.00007 0.00000 -0.00017 -0.00017 2.55903 R11 2.05837 0.00000 0.00000 0.00000 0.00000 2.05837 R12 2.06009 0.00000 0.00000 -0.00002 -0.00002 2.06007 R13 2.04826 -0.00021 0.00000 0.00008 0.00008 2.04834 R14 4.16319 0.00023 0.00000 0.00784 0.00784 4.17103 R15 3.91802 -0.00036 0.00000 0.00127 0.00127 3.91929 R16 2.04820 -0.00001 0.00000 -0.00028 -0.00028 2.04792 R17 2.05029 0.00004 0.00000 -0.00024 -0.00024 2.05005 R18 2.04562 0.00001 0.00000 0.00002 0.00002 2.04564 R19 2.74807 -0.00013 0.00000 -0.00169 -0.00169 2.74638 R20 2.69806 -0.00010 0.00000 -0.00087 -0.00087 2.69719 A1 2.09752 0.00000 0.00000 0.00011 0.00011 2.09763 A2 2.12717 0.00000 0.00000 0.00001 0.00001 2.12718 A3 2.05849 0.00000 0.00000 -0.00012 -0.00012 2.05837 A4 2.12394 -0.00012 0.00000 -0.00012 -0.00012 2.12382 A5 2.11709 0.00006 0.00000 0.00019 0.00019 2.11727 A6 2.04210 0.00006 0.00000 -0.00007 -0.00007 2.04202 A7 2.06225 0.00018 0.00000 0.00017 0.00017 2.06241 A8 2.10256 0.00048 0.00000 0.00101 0.00101 2.10358 A9 2.11056 -0.00067 0.00000 -0.00128 -0.00128 2.10928 A10 2.05105 -0.00007 0.00000 -0.00032 -0.00032 2.05073 A11 2.12259 -0.00008 0.00000 0.00010 0.00010 2.12269 A12 2.10288 0.00015 0.00000 0.00021 0.00021 2.10309 A13 2.12247 -0.00003 0.00000 0.00005 0.00005 2.12252 A14 2.04211 0.00001 0.00000 -0.00013 -0.00013 2.04198 A15 2.11845 0.00001 0.00000 0.00007 0.00007 2.11852 A16 2.10871 0.00004 0.00000 0.00014 0.00014 2.10885 A17 2.05337 -0.00002 0.00000 -0.00014 -0.00014 2.05323 A18 2.12110 -0.00002 0.00000 0.00000 0.00000 2.12110 A19 2.16434 -0.00014 0.00000 -0.00151 -0.00151 2.16284 A20 1.67567 -0.00090 0.00000 -0.00032 -0.00032 1.67534 A21 2.12981 0.00042 0.00000 0.00237 0.00237 2.13218 A22 1.97931 -0.00025 0.00000 -0.00105 -0.00105 1.97827 A23 1.72926 0.00037 0.00000 -0.00231 -0.00231 1.72695 A24 2.14671 -0.00005 0.00000 0.00051 0.00051 2.14721 A25 2.12646 -0.00003 0.00000 0.00025 0.00025 2.12672 A26 1.94850 0.00002 0.00000 -0.00003 -0.00003 1.94847 A27 1.88024 -0.00044 0.00000 -0.00085 -0.00085 1.87940 A28 2.13164 -0.00083 0.00000 -0.00057 -0.00057 2.13106 A29 2.24573 0.00041 0.00000 0.00654 0.00654 2.25227 D1 -0.02109 -0.00002 0.00000 0.00077 0.00077 -0.02033 D2 3.13234 -0.00002 0.00000 0.00111 0.00111 3.13346 D3 3.12272 -0.00001 0.00000 0.00009 0.00009 3.12281 D4 -0.00702 -0.00001 0.00000 0.00044 0.00044 -0.00659 D5 -0.00429 0.00000 0.00000 -0.00023 -0.00023 -0.00452 D6 3.13840 0.00000 0.00000 -0.00058 -0.00058 3.13782 D7 3.13516 -0.00001 0.00000 0.00042 0.00042 3.13559 D8 -0.00533 -0.00001 0.00000 0.00007 0.00007 -0.00526 D9 0.02964 0.00003 0.00000 -0.00069 -0.00069 0.02894 D10 3.03845 -0.00008 0.00000 -0.00161 -0.00161 3.03684 D11 -3.12332 0.00004 0.00000 -0.00103 -0.00102 -3.12434 D12 -0.11450 -0.00008 0.00000 -0.00194 -0.00194 -0.11644 D13 -0.01351 -0.00002 0.00000 0.00010 0.00010 -0.01341 D14 3.00481 -0.00002 0.00000 -0.00006 -0.00006 3.00475 D15 -3.02169 0.00000 0.00000 0.00083 0.00083 -3.02086 D16 -0.00337 0.00001 0.00000 0.00067 0.00067 -0.00270 D17 2.87983 0.00013 0.00000 -0.00077 -0.00077 2.87906 D18 -1.92902 -0.00008 0.00000 0.00319 0.00319 -1.92583 D19 -0.10244 -0.00012 0.00000 0.00082 0.00081 -0.10162 D20 -0.39825 0.00008 0.00000 -0.00159 -0.00159 -0.39984 D21 1.07608 -0.00013 0.00000 0.00237 0.00237 1.07845 D22 2.90267 -0.00017 0.00000 -0.00001 -0.00001 2.90266 D23 -0.01073 0.00000 0.00000 0.00042 0.00042 -0.01031 D24 -3.13329 0.00001 0.00000 0.00099 0.00099 -3.13229 D25 -3.03051 0.00001 0.00000 0.00058 0.00058 -3.02993 D26 0.13012 0.00002 0.00000 0.00116 0.00116 0.13128 D27 0.49450 0.00014 0.00000 -0.00060 -0.00060 0.49390 D28 -3.04781 -0.00004 0.00000 0.00168 0.00168 -3.04613 D29 -2.77398 0.00013 0.00000 -0.00080 -0.00080 -2.77478 D30 -0.03311 -0.00005 0.00000 0.00148 0.00148 -0.03162 D31 0.02027 0.00002 0.00000 -0.00037 -0.00037 0.01990 D32 -3.12246 0.00001 0.00000 -0.00001 -0.00001 -3.12247 D33 -3.14119 0.00000 0.00000 -0.00097 -0.00097 3.14102 D34 -0.00074 -0.00001 0.00000 -0.00061 -0.00061 -0.00135 D35 -0.98419 0.00067 0.00000 -0.00058 -0.00058 -0.98477 D36 3.13760 0.00038 0.00000 -0.00242 -0.00242 3.13518 D37 -1.34735 0.00040 0.00000 0.01247 0.01247 -1.33488 D38 -1.83845 0.00039 0.00000 0.01378 0.01378 -1.82467 Item Value Threshold Converged? Maximum Force 0.000898 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.023832 0.001800 NO RMS Displacement 0.003758 0.001200 NO Predicted change in Energy=-7.650582D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.208099 1.686341 3.987698 2 6 0 -9.464178 2.347312 3.069315 3 6 0 -8.528492 1.649018 2.194965 4 6 0 -8.434582 0.196659 2.305934 5 6 0 -9.277139 -0.459691 3.303244 6 6 0 -10.107506 0.246658 4.106595 7 1 0 -7.013057 1.933603 0.667294 8 1 0 -10.894067 2.205871 4.652919 9 1 0 -9.530993 3.430268 2.958903 10 6 0 -7.878394 2.320852 1.192791 11 6 0 -7.700688 -0.546459 1.417048 12 1 0 -9.193999 -1.542654 3.385237 13 1 0 -10.722472 -0.242622 4.862131 14 1 0 -6.833533 -0.156484 0.894708 15 8 0 -8.888021 1.406410 -0.371153 16 8 0 -8.195642 -0.845604 -1.471935 17 1 0 -8.098690 3.354722 0.954002 18 1 0 -7.698029 -1.628662 1.442563 19 16 0 -8.909766 -0.037229 -0.537205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354151 0.000000 3 C 2.456901 1.458634 0.000000 4 C 2.862315 2.503623 1.459617 0.000000 5 C 2.437338 2.822937 2.497080 1.461275 0.000000 6 C 1.448082 2.429520 2.848549 2.458365 1.354183 7 H 4.614597 3.456712 2.170555 2.779001 4.219260 8 H 1.087650 2.138314 3.456525 3.948967 3.397249 9 H 2.134987 1.090618 2.182077 3.476307 3.913412 10 C 3.693458 2.456981 1.370526 2.461835 3.760575 11 C 4.228563 3.770119 2.471949 1.371474 2.459768 12 H 3.437697 3.912114 3.470795 2.183305 1.089240 13 H 2.179475 3.391938 3.937718 3.458548 2.136875 14 H 4.934600 4.232990 2.797033 2.163244 3.444443 15 O 4.562953 3.613042 2.602514 2.972524 4.139437 16 O 6.345732 5.694458 4.447481 3.926283 4.911303 17 H 4.054184 2.711823 2.152706 3.451653 4.632216 18 H 4.875182 4.644779 3.463952 2.149352 2.705959 19 S 5.013093 4.358945 3.233196 2.892048 3.881042 6 7 8 9 10 6 C 0.000000 7 H 4.924448 0.000000 8 H 2.180748 5.569701 0.000000 9 H 3.432920 3.719069 2.495357 0.000000 10 C 4.214437 1.083936 4.591295 2.661021 0.000000 11 C 3.695331 2.680611 5.314494 4.641302 2.881553 12 H 2.134593 4.922204 4.306818 5.002527 4.632960 13 H 1.090143 6.007693 2.463398 4.304883 5.303229 14 H 4.604090 2.110074 6.016046 4.939836 2.705141 15 O 4.783555 2.207214 5.468515 3.949517 2.073999 16 O 5.997354 3.701189 7.355735 6.300680 4.150645 17 H 4.861507 1.811182 4.776607 2.465122 1.083714 18 H 4.052094 3.709442 5.935039 5.590332 3.961513 19 S 4.804170 2.988730 5.992189 4.963086 3.101155 11 12 13 14 15 11 C 0.000000 12 H 2.663860 0.000000 13 H 4.592612 2.491491 0.000000 14 H 1.084840 3.700811 5.556231 0.000000 15 O 2.901917 4.785506 5.785480 2.875059 0.000000 16 O 2.946301 5.007466 6.846083 2.816243 2.600515 17 H 3.948675 5.576280 5.924406 3.732654 2.484954 18 H 1.082507 2.453428 4.770933 1.792988 3.730591 19 S 2.353782 4.211015 5.699203 2.524944 1.453321 16 17 18 19 16 O 0.000000 17 H 4.851527 0.000000 18 H 3.058611 5.023280 0.000000 19 S 1.427292 3.793004 2.814329 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 -3.009534 0.270739 -0.595486 2 6 0 -2.130334 1.197036 -0.145258 3 6 0 -0.886141 0.815854 0.513754 4 6 0 -0.585245 -0.606065 0.648251 5 6 0 -1.565341 -1.555501 0.125463 6 6 0 -2.717499 -1.140361 -0.452466 7 1 0 0.863446 1.592678 1.536886 8 1 0 -3.946113 0.551527 -1.071891 9 1 0 -2.328178 2.264410 -0.250230 10 6 0 0.042719 1.765740 0.850319 11 6 0 0.629892 -1.043385 1.109916 12 1 0 -1.336755 -2.614510 0.238128 13 1 0 -3.455798 -1.850047 -0.826194 14 1 0 1.245593 -0.466757 1.792038 15 8 0 1.460036 1.187991 -0.549283 16 8 0 3.253810 -0.656898 -0.173194 17 1 0 -0.064526 2.805005 0.562459 18 1 0 0.889028 -2.094235 1.129482 19 16 0 1.984464 -0.166323 -0.603614 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0088981 0.6909069 0.5920041 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3042646826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_transitionstatePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000083 -0.000112 -0.000099 Ang= -0.02 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) = -0.372457868031E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007409 -0.000035199 0.000032046 2 6 0.000014915 -0.000009026 -0.000028721 3 6 -0.000123086 -0.000169127 0.000001248 4 6 -0.000114285 0.000155386 0.000142542 5 6 0.000048757 0.000013514 -0.000034684 6 6 -0.000023896 0.000045377 0.000007234 7 1 -0.000030852 -0.000011855 -0.000140783 8 1 -0.000008581 -0.000001618 -0.000003386 9 1 -0.000012349 0.000001172 -0.000016656 10 6 0.000298475 0.000133092 0.000150773 11 6 -0.000070488 -0.000114986 -0.000152686 12 1 -0.000000159 -0.000002652 -0.000001937 13 1 -0.000002211 0.000000014 0.000004497 14 1 0.000001009 0.000016705 -0.000046944 15 8 -0.000041928 0.000161805 -0.000187002 16 8 0.000105530 0.000032338 -0.000109698 17 1 -0.000048813 0.000005616 0.000035833 18 1 0.000040390 -0.000014153 0.000030898 19 16 -0.000039836 -0.000206403 0.000317426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317426 RMS 0.000097757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000335195 RMS 0.000084584 Search for a saddle point. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04598 -0.00158 0.00623 0.00891 0.01092 Eigenvalues --- 0.01667 0.01796 0.01932 0.02260 0.02306 Eigenvalues --- 0.02440 0.02670 0.02872 0.03060 0.03541 Eigenvalues --- 0.03715 0.06597 0.07622 0.08415 0.08965 Eigenvalues --- 0.09772 0.10337 0.10759 0.10945 0.11162 Eigenvalues --- 0.11226 0.14199 0.14809 0.14995 0.16347 Eigenvalues --- 0.17819 0.22356 0.24904 0.26248 0.26547 Eigenvalues --- 0.26677 0.27127 0.27523 0.27819 0.28057 Eigenvalues --- 0.32650 0.40440 0.41072 0.42861 0.45204 Eigenvalues --- 0.49957 0.63849 0.64233 0.67828 0.71542 Eigenvalues --- 0.99939 Eigenvectors required to have negative eigenvalues: R15 D20 D27 D17 D29 1 0.69160 0.29540 -0.28822 0.24174 -0.22201 D35 R19 A29 R14 R9 1 0.17557 -0.15787 0.14904 0.14752 -0.11348 RFO step: Lambda0=4.472291368D-07 Lambda=-1.58664220D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07439794 RMS(Int)= 0.03399331 Iteration 2 RMS(Cart)= 0.06224849 RMS(Int)= 0.00367808 Iteration 3 RMS(Cart)= 0.00506750 RMS(Int)= 0.00100186 Iteration 4 RMS(Cart)= 0.00003296 RMS(Int)= 0.00100173 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00100173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55898 0.00002 0.00000 -0.00185 -0.00186 2.55711 R2 2.73648 -0.00005 0.00000 0.00099 0.00101 2.73749 R3 2.05536 0.00000 0.00000 0.00052 0.00052 2.05588 R4 2.75642 -0.00001 0.00000 0.00635 0.00632 2.76274 R5 2.06097 0.00000 0.00000 0.00044 0.00044 2.06141 R6 2.75828 -0.00006 0.00000 0.00174 0.00172 2.76000 R7 2.58992 0.00012 0.00000 -0.00551 -0.00551 2.58441 R8 2.76141 -0.00003 0.00000 0.00144 0.00146 2.76287 R9 2.59171 0.00015 0.00000 -0.00426 -0.00426 2.58745 R10 2.55903 0.00002 0.00000 -0.00109 -0.00107 2.55797 R11 2.05837 0.00000 0.00000 0.00031 0.00031 2.05867 R12 2.06007 0.00000 0.00000 0.00010 0.00010 2.06018 R13 2.04834 0.00003 0.00000 0.00196 0.00320 2.05154 R14 4.17103 -0.00005 0.00000 0.14712 0.14750 4.31853 R15 3.91929 0.00004 0.00000 0.12801 0.12699 4.04628 R16 2.04792 0.00001 0.00000 0.00091 0.00091 2.04884 R17 2.05005 0.00003 0.00000 0.00135 0.00135 2.05140 R18 2.04564 0.00001 0.00000 -0.00063 -0.00063 2.04501 R19 2.74638 0.00015 0.00000 0.00438 0.00438 2.75076 R20 2.69719 0.00011 0.00000 0.01458 0.01458 2.71177 A1 2.09763 -0.00001 0.00000 0.00031 0.00022 2.09785 A2 2.12718 0.00001 0.00000 0.00053 0.00057 2.12776 A3 2.05837 0.00000 0.00000 -0.00084 -0.00080 2.05757 A4 2.12382 0.00002 0.00000 0.00308 0.00295 2.12678 A5 2.11727 -0.00001 0.00000 0.00000 0.00007 2.11734 A6 2.04202 -0.00001 0.00000 -0.00308 -0.00301 2.03901 A7 2.06241 -0.00002 0.00000 -0.00469 -0.00486 2.05755 A8 2.10358 -0.00006 0.00000 -0.01001 -0.00998 2.09360 A9 2.10928 0.00008 0.00000 0.01254 0.01253 2.12181 A10 2.05073 0.00002 0.00000 0.00169 0.00160 2.05233 A11 2.12269 0.00002 0.00000 0.00117 0.00121 2.12390 A12 2.10309 -0.00004 0.00000 -0.00293 -0.00289 2.10020 A13 2.12252 0.00001 0.00000 0.00164 0.00160 2.12411 A14 2.04198 -0.00001 0.00000 -0.00186 -0.00184 2.04014 A15 2.11852 0.00000 0.00000 0.00021 0.00023 2.11875 A16 2.10885 -0.00002 0.00000 -0.00113 -0.00117 2.10768 A17 2.05323 0.00001 0.00000 -0.00024 -0.00022 2.05301 A18 2.12110 0.00001 0.00000 0.00137 0.00139 2.12250 A19 2.16284 0.00017 0.00000 0.02491 0.02420 2.18703 A20 1.67534 -0.00024 0.00000 -0.06848 -0.06769 1.60765 A21 2.13218 -0.00008 0.00000 -0.00865 -0.00893 2.12324 A22 1.97827 -0.00006 0.00000 -0.01048 -0.01032 1.96795 A23 1.72695 0.00021 0.00000 0.02120 0.02066 1.74760 A24 2.14721 0.00001 0.00000 0.00675 0.00664 2.15385 A25 2.12672 0.00000 0.00000 0.00637 0.00625 2.13297 A26 1.94847 -0.00001 0.00000 -0.00438 -0.00450 1.94397 A27 1.87940 -0.00024 0.00000 -0.13632 -0.13048 1.74892 A28 2.13106 -0.00034 0.00000 -0.03458 -0.03981 2.09125 A29 2.25227 -0.00031 0.00000 -0.06270 -0.06270 2.18957 D1 -0.02033 -0.00001 0.00000 0.02238 0.02245 0.00212 D2 3.13346 0.00001 0.00000 0.02140 0.02146 -3.12826 D3 3.12281 -0.00001 0.00000 0.01661 0.01664 3.13946 D4 -0.00659 0.00001 0.00000 0.01562 0.01565 0.00907 D5 -0.00452 -0.00002 0.00000 0.00484 0.00485 0.00033 D6 3.13782 0.00000 0.00000 0.00042 0.00040 3.13822 D7 3.13559 -0.00002 0.00000 0.01039 0.01043 -3.13717 D8 -0.00526 0.00000 0.00000 0.00597 0.00599 0.00072 D9 0.02894 0.00004 0.00000 -0.03788 -0.03790 -0.00896 D10 3.03684 0.00004 0.00000 -0.05500 -0.05488 2.98196 D11 -3.12434 0.00003 0.00000 -0.03691 -0.03693 3.12191 D12 -0.11644 0.00002 0.00000 -0.05404 -0.05392 -0.17036 D13 -0.01341 -0.00005 0.00000 0.02640 0.02637 0.01296 D14 3.00475 -0.00009 0.00000 0.02550 0.02545 3.03020 D15 -3.02086 -0.00003 0.00000 0.04539 0.04547 -2.97539 D16 -0.00270 -0.00007 0.00000 0.04449 0.04455 0.04185 D17 2.87906 0.00006 0.00000 0.07075 0.07151 2.95056 D18 -1.92583 -0.00016 0.00000 0.04810 0.04720 -1.87864 D19 -0.10162 -0.00009 0.00000 0.02510 0.02534 -0.07628 D20 -0.39984 0.00005 0.00000 0.05177 0.05246 -0.34738 D21 1.07845 -0.00017 0.00000 0.02912 0.02815 1.10661 D22 2.90266 -0.00010 0.00000 0.00612 0.00630 2.90896 D23 -0.01031 0.00003 0.00000 -0.00075 -0.00078 -0.01109 D24 -3.13229 0.00000 0.00000 0.00000 -0.00003 -3.13232 D25 -3.02993 0.00006 0.00000 -0.00017 -0.00018 -3.03011 D26 0.13128 0.00004 0.00000 0.00058 0.00057 0.13185 D27 0.49390 -0.00002 0.00000 -0.03658 -0.03658 0.45732 D28 -3.04613 -0.00003 0.00000 -0.01001 -0.00998 -3.05610 D29 -2.77478 -0.00005 0.00000 -0.03717 -0.03720 -2.81198 D30 -0.03162 -0.00006 0.00000 -0.01060 -0.01059 -0.04222 D31 0.01990 0.00001 0.00000 -0.01550 -0.01553 0.00436 D32 -3.12247 -0.00001 0.00000 -0.01091 -0.01091 -3.13338 D33 3.14102 0.00003 0.00000 -0.01631 -0.01634 3.12468 D34 -0.00135 0.00001 0.00000 -0.01172 -0.01172 -0.01306 D35 -0.98477 -0.00004 0.00000 -0.32324 -0.32369 -1.30846 D36 3.13518 0.00006 0.00000 -0.30135 -0.30172 2.83346 D37 -1.33488 0.00001 0.00000 0.30923 0.30622 -1.02866 D38 -1.82467 0.00000 0.00000 0.41498 0.41799 -1.40667 Item Value Threshold Converged? Maximum Force 0.000335 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.605755 0.001800 NO RMS Displacement 0.118276 0.001200 NO Predicted change in Energy=-5.212529D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.187701 1.708102 3.997301 2 6 0 -9.424435 2.350127 3.082814 3 6 0 -8.515166 1.628968 2.193692 4 6 0 -8.440170 0.176313 2.325273 5 6 0 -9.294264 -0.457726 3.328316 6 6 0 -10.118796 0.266408 4.120820 7 1 0 -7.093750 1.890789 0.557779 8 1 0 -10.863179 2.244009 4.660714 9 1 0 -9.452731 3.435998 2.982615 10 6 0 -7.903584 2.287041 1.162544 11 6 0 -7.715098 -0.588612 1.451248 12 1 0 -9.222695 -1.540649 3.422938 13 1 0 -10.749462 -0.207246 4.873444 14 1 0 -6.859615 -0.214696 0.897387 15 8 0 -9.134050 1.312529 -0.293825 16 8 0 -7.875091 -0.546820 -1.542500 17 1 0 -8.126516 3.323921 0.937448 18 1 0 -7.715803 -1.669965 1.493401 19 16 0 -8.885241 -0.080183 -0.636356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353166 0.000000 3 C 2.461024 1.461978 0.000000 4 C 2.862852 2.503620 1.460528 0.000000 5 C 2.436510 2.821569 2.499731 1.462046 0.000000 6 C 1.448616 2.429296 2.853422 2.459653 1.353619 7 H 4.629926 3.466827 2.182931 2.806476 4.246605 8 H 1.087926 2.137993 3.460872 3.949763 3.396491 9 H 2.134336 1.090851 2.183297 3.476050 3.912250 10 C 3.686219 2.450389 1.367611 2.468813 3.762753 11 C 4.227416 3.770945 2.471637 1.369218 2.456477 12 H 3.437370 3.910821 3.472479 2.182927 1.089402 13 H 2.179854 3.391491 3.942693 3.460220 2.137233 14 H 4.937892 4.234703 2.796490 2.165618 3.449057 15 O 4.436262 3.544379 2.582807 2.938049 4.034771 16 O 6.412662 5.673297 4.370684 3.975160 5.074134 17 H 4.027661 2.689882 2.145242 3.454254 4.623931 18 H 4.877615 4.648311 3.465883 2.150688 2.707023 19 S 5.134700 4.475418 3.326759 3.005848 4.003556 6 7 8 9 10 6 C 0.000000 7 H 4.948209 0.000000 8 H 2.180940 5.582780 0.000000 9 H 3.432994 3.719179 2.495238 0.000000 10 C 4.212068 1.085628 4.582385 2.651908 0.000000 11 C 3.692619 2.707727 5.313645 4.643483 2.896249 12 H 2.134359 4.951394 4.306613 5.001381 4.636879 13 H 1.090198 6.032491 2.463095 4.304645 5.300120 14 H 4.609147 2.145512 6.019667 4.939635 2.723761 15 O 4.642540 2.285265 5.329634 3.917363 2.141198 16 O 6.145628 3.311133 7.429486 6.231248 3.917760 17 H 4.842667 1.806827 4.745339 2.440106 1.084198 18 H 4.053053 3.733806 5.937764 5.595134 3.975252 19 S 4.926713 2.918926 6.113351 5.077650 3.131045 11 12 13 14 15 11 C 0.000000 12 H 2.658343 0.000000 13 H 4.589579 2.492579 0.000000 14 H 1.085553 3.704147 5.562373 0.000000 15 O 2.945002 4.686449 5.623161 2.987383 0.000000 16 O 2.998310 5.240162 7.038583 2.663559 2.569309 17 H 3.967514 5.571652 5.902631 3.758784 2.564538 18 H 1.082175 2.451644 4.771512 1.790558 3.755113 19 S 2.446594 4.327205 5.818021 2.544332 1.455638 16 17 18 19 16 O 0.000000 17 H 4.603911 0.000000 18 H 3.240913 5.041494 0.000000 19 S 1.435009 3.826284 2.903594 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 -3.029982 0.372706 -0.530897 2 6 0 -2.120138 1.239457 -0.028918 3 6 0 -0.865689 0.782306 0.566691 4 6 0 -0.618235 -0.656180 0.618359 5 6 0 -1.637772 -1.539330 0.054295 6 6 0 -2.779376 -1.053389 -0.486895 7 1 0 0.990479 1.474478 1.483602 8 1 0 -3.964626 0.711781 -0.972546 9 1 0 -2.295613 2.316028 -0.041418 10 6 0 0.106182 1.688137 0.891186 11 6 0 0.581028 -1.165055 1.039751 12 1 0 -1.445685 -2.610374 0.106867 13 1 0 -3.542019 -1.713712 -0.900272 14 1 0 1.245943 -0.642566 1.720427 15 8 0 1.348502 1.056712 -0.734445 16 8 0 3.308402 -0.406991 0.051501 17 1 0 0.003953 2.741378 0.655139 18 1 0 0.801230 -2.224125 1.008389 19 16 0 2.070937 -0.203910 -0.646129 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0625887 0.6699337 0.5845450 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7191019547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_transitionstatePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 -0.014823 -0.000124 0.004116 Ang= -1.76 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) = -0.193537258053E-02 A.U. after 17 cycles NFock= 16 Conv=0.82D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000576417 0.001616877 -0.000421308 2 6 -0.000337499 0.000489671 0.001464725 3 6 0.001171866 0.004798274 -0.003938310 4 6 0.003472019 -0.006176062 -0.006411530 5 6 -0.001353700 -0.000252142 0.001747830 6 6 0.000614231 -0.001853862 -0.000507399 7 1 -0.002137208 -0.000492345 0.001590828 8 1 0.000102833 -0.000010228 -0.000037548 9 1 -0.000426625 -0.000131069 -0.000275865 10 6 -0.000610810 -0.000037165 0.005185208 11 6 0.001555795 0.001105505 0.003636665 12 1 -0.000231816 0.000063400 -0.000151222 13 1 0.000150471 0.000031117 -0.000024831 14 1 -0.001269573 0.000164018 0.000283174 15 8 0.000624676 -0.006757615 -0.006717106 16 8 -0.004807926 0.000007225 0.002735885 17 1 0.000424682 0.000027749 0.000015466 18 1 -0.000827190 0.000857572 -0.000270961 19 16 0.003309358 0.006549080 0.002096298 ------------------------------------------------------------------- Cartesian Forces: Max 0.006757615 RMS 0.002585816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007666109 RMS 0.001898202 Search for a saddle point. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04658 0.00587 0.00679 0.00892 0.01092 Eigenvalues --- 0.01669 0.01796 0.01933 0.02260 0.02306 Eigenvalues --- 0.02443 0.02671 0.02872 0.03060 0.03555 Eigenvalues --- 0.03711 0.06597 0.07595 0.08444 0.08944 Eigenvalues --- 0.09810 0.10340 0.10759 0.10945 0.11162 Eigenvalues --- 0.11226 0.14184 0.14807 0.14993 0.16348 Eigenvalues --- 0.17873 0.22345 0.24870 0.26247 0.26544 Eigenvalues --- 0.26679 0.27111 0.27520 0.27818 0.28057 Eigenvalues --- 0.32646 0.40434 0.41062 0.42866 0.45200 Eigenvalues --- 0.49940 0.63843 0.64160 0.67807 0.71525 Eigenvalues --- 0.99847 Eigenvectors required to have negative eigenvalues: R15 D20 D27 D17 D29 1 0.70824 0.30341 -0.29205 0.25568 -0.22716 R14 R19 A29 R9 R7 1 0.18384 -0.15547 0.13390 -0.11319 -0.10897 RFO step: Lambda0=8.945633338D-04 Lambda=-3.27392921D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07675290 RMS(Int)= 0.00932687 Iteration 2 RMS(Cart)= 0.01478617 RMS(Int)= 0.00050252 Iteration 3 RMS(Cart)= 0.00029155 RMS(Int)= 0.00045751 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00045751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55711 -0.00062 0.00000 0.00195 0.00194 2.55905 R2 2.73749 0.00198 0.00000 -0.00116 -0.00116 2.73633 R3 2.05588 -0.00009 0.00000 -0.00052 -0.00052 2.05536 R4 2.76274 0.00038 0.00000 -0.00638 -0.00639 2.75635 R5 2.06141 -0.00009 0.00000 -0.00048 -0.00048 2.06093 R6 2.76000 0.00401 0.00000 -0.00128 -0.00129 2.75871 R7 2.58441 -0.00547 0.00000 0.00574 0.00574 2.59015 R8 2.76287 0.00133 0.00000 -0.00167 -0.00167 2.76120 R9 2.58745 -0.00380 0.00000 0.00449 0.00449 2.59194 R10 2.55797 -0.00058 0.00000 0.00119 0.00120 2.55917 R11 2.05867 -0.00009 0.00000 -0.00036 -0.00036 2.05832 R12 2.06018 -0.00012 0.00000 -0.00009 -0.00009 2.06009 R13 2.05154 -0.00256 0.00000 -0.00311 -0.00270 2.04884 R14 4.31853 0.00088 0.00000 -0.10520 -0.10483 4.21369 R15 4.04628 0.00107 0.00000 -0.11846 -0.11908 3.92720 R16 2.04884 -0.00006 0.00000 -0.00090 -0.00090 2.04794 R17 2.05140 -0.00109 0.00000 -0.00123 -0.00123 2.05017 R18 2.04501 -0.00087 0.00000 0.00018 0.00018 2.04520 R19 2.75076 -0.00767 0.00000 -0.00290 -0.00290 2.74786 R20 2.71177 -0.00511 0.00000 -0.01170 -0.01170 2.70007 A1 2.09785 0.00048 0.00000 -0.00015 -0.00020 2.09765 A2 2.12776 -0.00028 0.00000 -0.00068 -0.00066 2.12709 A3 2.05757 -0.00020 0.00000 0.00085 0.00087 2.05844 A4 2.12678 -0.00090 0.00000 -0.00305 -0.00311 2.12367 A5 2.11734 0.00037 0.00000 0.00006 0.00009 2.11743 A6 2.03901 0.00054 0.00000 0.00299 0.00302 2.04204 A7 2.05755 0.00109 0.00000 0.00534 0.00528 2.06283 A8 2.09360 0.00318 0.00000 0.01021 0.01023 2.10383 A9 2.12181 -0.00426 0.00000 -0.01410 -0.01410 2.10771 A10 2.05233 -0.00134 0.00000 -0.00192 -0.00196 2.05037 A11 2.12390 0.00062 0.00000 -0.00121 -0.00119 2.12271 A12 2.10020 0.00078 0.00000 0.00298 0.00299 2.10319 A13 2.12411 -0.00014 0.00000 -0.00146 -0.00148 2.12263 A14 2.04014 0.00012 0.00000 0.00187 0.00188 2.04201 A15 2.11875 0.00001 0.00000 -0.00039 -0.00038 2.11837 A16 2.10768 0.00081 0.00000 0.00136 0.00134 2.10902 A17 2.05301 -0.00037 0.00000 0.00019 0.00020 2.05320 A18 2.12250 -0.00044 0.00000 -0.00154 -0.00153 2.12097 A19 2.18703 -0.00280 0.00000 -0.02198 -0.02262 2.16441 A20 1.60765 -0.00271 0.00000 0.04571 0.04621 1.65387 A21 2.12324 0.00339 0.00000 0.01073 0.01048 2.13372 A22 1.96795 -0.00049 0.00000 0.00719 0.00725 1.97520 A23 1.74760 0.00099 0.00000 -0.01564 -0.01596 1.73164 A24 2.15385 -0.00026 0.00000 -0.00663 -0.00677 2.14708 A25 2.13297 -0.00009 0.00000 -0.00612 -0.00627 2.12670 A26 1.94397 0.00062 0.00000 0.00364 0.00348 1.94745 A27 1.74892 -0.00037 0.00000 0.07650 0.07924 1.82816 A28 2.09125 -0.00224 0.00000 0.02736 0.02500 2.11626 A29 2.18957 0.00497 0.00000 0.04952 0.04952 2.23909 D1 0.00212 -0.00017 0.00000 -0.01708 -0.01703 -0.01491 D2 -3.12826 -0.00044 0.00000 -0.01665 -0.01660 3.13832 D3 3.13946 0.00003 0.00000 -0.01204 -0.01202 3.12743 D4 0.00907 -0.00025 0.00000 -0.01162 -0.01159 -0.00253 D5 0.00033 0.00017 0.00000 -0.00144 -0.00143 -0.00109 D6 3.13822 0.00006 0.00000 0.00207 0.00206 3.14028 D7 -3.13717 -0.00002 0.00000 -0.00627 -0.00624 3.13978 D8 0.00072 -0.00012 0.00000 -0.00277 -0.00275 -0.00203 D9 -0.00896 -0.00003 0.00000 0.02462 0.02460 0.01564 D10 2.98196 -0.00027 0.00000 0.03401 0.03410 3.01606 D11 3.12191 0.00023 0.00000 0.02419 0.02418 -3.13710 D12 -0.17036 -0.00001 0.00000 0.03359 0.03367 -0.13668 D13 0.01296 0.00023 0.00000 -0.01404 -0.01405 -0.00109 D14 3.03020 0.00083 0.00000 -0.01519 -0.01522 3.01498 D15 -2.97539 -0.00022 0.00000 -0.02584 -0.02579 -3.00118 D16 0.04185 0.00039 0.00000 -0.02700 -0.02696 0.01489 D17 2.95056 0.00110 0.00000 -0.06425 -0.06375 2.88682 D18 -1.87864 -0.00013 0.00000 -0.03060 -0.03118 -1.90981 D19 -0.07628 -0.00007 0.00000 -0.01787 -0.01773 -0.09401 D20 -0.34738 0.00136 0.00000 -0.05269 -0.05222 -0.39960 D21 1.10661 0.00013 0.00000 -0.01903 -0.01966 1.08695 D22 2.90896 0.00019 0.00000 -0.00630 -0.00620 2.90276 D23 -0.01109 -0.00022 0.00000 -0.00334 -0.00336 -0.01445 D24 -3.13232 -0.00004 0.00000 -0.00415 -0.00417 -3.13649 D25 -3.03011 -0.00081 0.00000 -0.00189 -0.00189 -3.03200 D26 0.13185 -0.00063 0.00000 -0.00270 -0.00270 0.12915 D27 0.45732 -0.00067 0.00000 0.03887 0.03885 0.49617 D28 -3.05610 0.00036 0.00000 0.00834 0.00837 -3.04774 D29 -2.81198 -0.00019 0.00000 0.03733 0.03729 -2.77469 D30 -0.04222 0.00084 0.00000 0.00679 0.00681 -0.03541 D31 0.00436 0.00004 0.00000 0.01164 0.01162 0.01598 D32 -3.13338 0.00015 0.00000 0.00799 0.00799 -3.12538 D33 3.12468 -0.00014 0.00000 0.01251 0.01249 3.13717 D34 -0.01306 -0.00004 0.00000 0.00886 0.00886 -0.00420 D35 -1.30846 0.00617 0.00000 0.21508 0.21461 -1.09385 D36 2.83346 0.00317 0.00000 0.19574 0.19550 3.02896 D37 -1.02866 -0.00084 0.00000 -0.19957 -0.20056 -1.22921 D38 -1.40667 -0.00146 0.00000 -0.27586 -0.27487 -1.68155 Item Value Threshold Converged? Maximum Force 0.007666 0.000450 NO RMS Force 0.001898 0.000300 NO Maximum Displacement 0.425575 0.001800 NO RMS Displacement 0.083041 0.001200 NO Predicted change in Energy=-1.569814D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.198299 1.692839 3.994092 2 6 0 -9.450413 2.350236 3.076307 3 6 0 -8.527860 1.645601 2.193194 4 6 0 -8.439131 0.192823 2.305975 5 6 0 -9.285172 -0.458902 3.303207 6 6 0 -10.110382 0.252002 4.107970 7 1 0 -7.038912 1.916932 0.635607 8 1 0 -10.877608 2.216404 4.662977 9 1 0 -9.504321 3.434550 2.972586 10 6 0 -7.892285 2.309988 1.176675 11 6 0 -7.708794 -0.554214 1.417256 12 1 0 -9.209146 -1.542445 3.384083 13 1 0 -10.729885 -0.234484 4.861613 14 1 0 -6.839491 -0.168603 0.895120 15 8 0 -8.972978 1.383203 -0.337269 16 8 0 -8.076390 -0.772025 -1.469466 17 1 0 -8.109661 3.344263 0.936939 18 1 0 -7.708935 -1.636126 1.445127 19 16 0 -8.897684 -0.053734 -0.546940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354191 0.000000 3 C 2.456793 1.458596 0.000000 4 C 2.862597 2.504103 1.459848 0.000000 5 C 2.437440 2.823126 2.496914 1.461164 0.000000 6 C 1.448002 2.429500 2.848308 2.458407 1.354252 7 H 4.616424 3.458338 2.171788 2.779082 4.219758 8 H 1.087652 2.138298 3.456437 3.949241 3.397365 9 H 2.135096 1.090597 2.182032 3.476750 3.913604 10 C 3.692751 2.457230 1.370648 2.461046 3.758859 11 C 4.229299 3.771142 2.472273 1.371596 2.459850 12 H 3.437674 3.912276 3.470736 2.183207 1.089214 13 H 2.179393 3.391923 3.937524 3.458530 2.136864 14 H 4.934591 4.233089 2.797664 2.163329 3.444490 15 O 4.511981 3.579887 2.582678 2.947667 4.091929 16 O 6.358342 5.683353 4.411782 3.913626 4.933316 17 H 4.054108 2.713411 2.153722 3.451722 4.630887 18 H 4.876081 4.645919 3.464097 2.149255 2.706075 19 S 5.036178 4.383206 3.245434 2.900032 3.890751 6 7 8 9 10 6 C 0.000000 7 H 4.925771 0.000000 8 H 2.180721 5.571802 0.000000 9 H 3.432931 3.720601 2.495439 0.000000 10 C 4.212807 1.084202 4.590774 2.662441 0.000000 11 C 3.695612 2.676990 5.315299 4.642542 2.880138 12 H 2.134544 4.922533 4.306772 5.002693 4.631200 13 H 1.090152 6.009243 2.463358 4.304909 5.301422 14 H 4.604133 2.111059 6.015928 4.939625 2.707593 15 O 4.725828 2.229790 5.415191 3.930074 2.078185 16 O 6.024412 3.569059 7.374577 6.282203 4.066296 17 H 4.860082 1.809579 4.776710 2.469228 1.083721 18 H 4.052493 3.705195 5.936078 5.591805 3.959481 19 S 4.819989 2.955837 6.018044 4.992313 3.093357 11 12 13 14 15 11 C 0.000000 12 H 2.663844 0.000000 13 H 4.592691 2.491286 0.000000 14 H 1.084901 3.701033 5.556310 0.000000 15 O 2.903464 4.739584 5.721189 2.911813 0.000000 16 O 2.918173 5.043175 6.885677 2.735929 2.594369 17 H 3.948356 5.574702 5.922505 3.735680 2.492925 18 H 1.082271 2.453357 4.771071 1.792223 3.727075 19 S 2.349895 4.214998 5.713325 2.515729 1.454105 16 17 18 19 16 O 0.000000 17 H 4.768199 0.000000 18 H 3.062114 5.022261 0.000000 19 S 1.428818 3.790681 2.808099 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 -3.017767 0.292574 -0.562801 2 6 0 -2.131493 1.206037 -0.100268 3 6 0 -0.877602 0.806493 0.528717 4 6 0 -0.582571 -0.619339 0.634153 5 6 0 -1.570927 -1.553616 0.100036 6 6 0 -2.727058 -1.122050 -0.457738 7 1 0 0.905012 1.555481 1.517641 8 1 0 -3.959509 0.586680 -1.020634 9 1 0 -2.330204 2.275930 -0.172686 10 6 0 0.067335 1.743988 0.855632 11 6 0 0.634477 -1.071078 1.076874 12 1 0 -1.345165 -2.615605 0.187201 13 1 0 -3.470074 -1.820969 -0.842276 14 1 0 1.258018 -0.511015 1.765740 15 8 0 1.410551 1.155731 -0.616978 16 8 0 3.262369 -0.584696 -0.095027 17 1 0 -0.037570 2.788767 0.587522 18 1 0 0.887905 -2.123259 1.075993 19 16 0 1.996367 -0.175147 -0.615631 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0357448 0.6895138 0.5927773 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5856391355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_transitionstatePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.010417 -0.001039 -0.004145 Ang= 1.29 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) = -0.354500141913E-02 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054579 -0.000082949 0.000081098 2 6 0.000135668 -0.000009929 0.000032749 3 6 -0.000087579 -0.000512574 0.000089940 4 6 -0.000483627 0.000522851 0.000287889 5 6 0.000187454 0.000025007 -0.000061297 6 6 -0.000055660 0.000113199 0.000022869 7 1 -0.000369227 -0.000043043 -0.000040962 8 1 0.000008343 0.000004798 0.000021898 9 1 -0.000114987 -0.000009808 -0.000110763 10 6 -0.000299853 0.000060271 -0.000157750 11 6 0.000002491 -0.000197237 -0.000629967 12 1 -0.000031520 -0.000010264 -0.000029116 13 1 0.000018716 0.000002006 0.000027278 14 1 0.000383056 0.000001055 0.000233761 15 8 0.001322814 0.000826461 -0.000814016 16 8 -0.000359982 -0.000022720 -0.000761268 17 1 -0.000221882 0.000000729 0.000189701 18 1 0.000057799 -0.000106331 0.000079026 19 16 -0.000146603 -0.000561522 0.001538930 ------------------------------------------------------------------- Cartesian Forces: Max 0.001538930 RMS 0.000386200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000964227 RMS 0.000218928 Search for a saddle point. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04981 0.00590 0.00681 0.00897 0.01092 Eigenvalues --- 0.01675 0.01792 0.01942 0.02256 0.02308 Eigenvalues --- 0.02428 0.02656 0.02877 0.03059 0.03579 Eigenvalues --- 0.03715 0.06594 0.07583 0.08419 0.09073 Eigenvalues --- 0.09866 0.10345 0.10760 0.10945 0.11163 Eigenvalues --- 0.11226 0.14195 0.14809 0.14995 0.16348 Eigenvalues --- 0.17848 0.22364 0.24927 0.26248 0.26545 Eigenvalues --- 0.26678 0.27122 0.27522 0.27818 0.28057 Eigenvalues --- 0.32674 0.40437 0.41063 0.42870 0.45203 Eigenvalues --- 0.49934 0.63846 0.64161 0.67777 0.71511 Eigenvalues --- 0.99569 Eigenvectors required to have negative eigenvalues: R15 D20 D27 D17 D29 1 0.70743 0.29695 -0.29552 0.24938 -0.23346 R14 R19 A29 R9 R7 1 0.18398 -0.15859 0.14026 -0.11630 -0.10988 RFO step: Lambda0=7.383962368D-06 Lambda=-3.48188669D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03243068 RMS(Int)= 0.00132138 Iteration 2 RMS(Cart)= 0.00202702 RMS(Int)= 0.00011283 Iteration 3 RMS(Cart)= 0.00000381 RMS(Int)= 0.00011281 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55905 0.00002 0.00000 -0.00036 -0.00036 2.55869 R2 2.73633 -0.00009 0.00000 0.00037 0.00037 2.73670 R3 2.05536 0.00001 0.00000 0.00009 0.00009 2.05546 R4 2.75635 -0.00005 0.00000 0.00079 0.00079 2.75714 R5 2.06093 0.00001 0.00000 0.00010 0.00010 2.06103 R6 2.75871 -0.00026 0.00000 -0.00002 -0.00002 2.75870 R7 2.59015 0.00013 0.00000 -0.00142 -0.00142 2.58873 R8 2.76120 -0.00010 0.00000 0.00028 0.00028 2.76148 R9 2.59194 0.00061 0.00000 -0.00020 -0.00020 2.59175 R10 2.55917 0.00008 0.00000 -0.00023 -0.00023 2.55893 R11 2.05832 0.00001 0.00000 0.00010 0.00010 2.05842 R12 2.06009 0.00001 0.00000 0.00002 0.00002 2.06011 R13 2.04884 0.00001 0.00000 -0.00077 -0.00057 2.04827 R14 4.21369 -0.00022 0.00000 -0.04158 -0.04166 4.17203 R15 3.92720 -0.00041 0.00000 0.00974 0.00972 3.93692 R16 2.04794 0.00000 0.00000 0.00002 0.00002 2.04795 R17 2.05017 0.00019 0.00000 0.00046 0.00046 2.05062 R18 2.04520 0.00011 0.00000 0.00062 0.00062 2.04582 R19 2.74786 0.00044 0.00000 -0.00096 -0.00096 2.74690 R20 2.70007 0.00030 0.00000 -0.00142 -0.00142 2.69866 A1 2.09765 -0.00004 0.00000 0.00004 0.00003 2.09769 A2 2.12709 0.00002 0.00000 0.00015 0.00015 2.12724 A3 2.05844 0.00002 0.00000 -0.00019 -0.00019 2.05825 A4 2.12367 -0.00002 0.00000 0.00035 0.00034 2.12401 A5 2.11743 0.00001 0.00000 -0.00004 -0.00004 2.11739 A6 2.04204 0.00001 0.00000 -0.00031 -0.00030 2.04173 A7 2.06283 0.00007 0.00000 -0.00077 -0.00078 2.06205 A8 2.10383 0.00002 0.00000 -0.00058 -0.00059 2.10324 A9 2.10771 -0.00009 0.00000 0.00231 0.00230 2.11001 A10 2.05037 -0.00001 0.00000 0.00047 0.00046 2.05084 A11 2.12271 0.00003 0.00000 0.00047 0.00047 2.12317 A12 2.10319 0.00000 0.00000 -0.00043 -0.00043 2.10276 A13 2.12263 0.00001 0.00000 -0.00001 -0.00002 2.12262 A14 2.04201 -0.00001 0.00000 -0.00006 -0.00006 2.04195 A15 2.11837 -0.00001 0.00000 0.00006 0.00006 2.11843 A16 2.10902 -0.00002 0.00000 -0.00018 -0.00018 2.10883 A17 2.05320 0.00001 0.00000 -0.00004 -0.00004 2.05317 A18 2.12097 0.00001 0.00000 0.00022 0.00022 2.12119 A19 2.16441 -0.00001 0.00000 0.00122 0.00117 2.16559 A20 1.65387 -0.00008 0.00000 0.01624 0.01622 1.67009 A21 2.13372 0.00004 0.00000 -0.00178 -0.00182 2.13190 A22 1.97520 -0.00003 0.00000 0.00165 0.00170 1.97690 A23 1.73164 -0.00005 0.00000 0.00114 0.00113 1.73277 A24 2.14708 -0.00012 0.00000 -0.00042 -0.00042 2.14666 A25 2.12670 -0.00003 0.00000 0.00028 0.00028 2.12698 A26 1.94745 0.00001 0.00000 0.00057 0.00057 1.94803 A27 1.82816 0.00040 0.00000 0.04216 0.04277 1.87093 A28 2.11626 0.00018 0.00000 0.01068 0.01021 2.12647 A29 2.23909 -0.00024 0.00000 0.00499 0.00499 2.24408 D1 -0.01491 -0.00004 0.00000 -0.00407 -0.00407 -0.01898 D2 3.13832 -0.00009 0.00000 -0.00468 -0.00468 3.13364 D3 3.12743 -0.00001 0.00000 -0.00307 -0.00307 3.12436 D4 -0.00253 -0.00006 0.00000 -0.00368 -0.00368 -0.00621 D5 -0.00109 0.00003 0.00000 -0.00232 -0.00232 -0.00342 D6 3.14028 0.00000 0.00000 -0.00166 -0.00166 3.13862 D7 3.13978 0.00000 0.00000 -0.00328 -0.00328 3.13650 D8 -0.00203 -0.00003 0.00000 -0.00262 -0.00262 -0.00465 D9 0.01564 0.00001 0.00000 0.00889 0.00889 0.02453 D10 3.01606 0.00003 0.00000 0.01671 0.01670 3.03276 D11 -3.13710 0.00006 0.00000 0.00947 0.00947 -3.12763 D12 -0.13668 0.00008 0.00000 0.01729 0.01729 -0.11940 D13 -0.00109 0.00003 0.00000 -0.00736 -0.00736 -0.00845 D14 3.01498 0.00018 0.00000 -0.00286 -0.00286 3.01212 D15 -3.00118 0.00001 0.00000 -0.01496 -0.01497 -3.01615 D16 0.01489 0.00015 0.00000 -0.01046 -0.01046 0.00443 D17 2.88682 0.00011 0.00000 0.00599 0.00598 2.89280 D18 -1.90981 0.00014 0.00000 -0.01479 -0.01478 -1.92459 D19 -0.09401 0.00003 0.00000 -0.00294 -0.00294 -0.09695 D20 -0.39960 0.00014 0.00000 0.01376 0.01375 -0.38585 D21 1.08695 0.00017 0.00000 -0.00702 -0.00700 1.07995 D22 2.90276 0.00006 0.00000 0.00483 0.00483 2.90758 D23 -0.01445 -0.00005 0.00000 0.00140 0.00140 -0.01305 D24 -3.13649 0.00001 0.00000 0.00205 0.00206 -3.13443 D25 -3.03200 -0.00019 0.00000 -0.00312 -0.00312 -3.03512 D26 0.12915 -0.00014 0.00000 -0.00246 -0.00246 0.12669 D27 0.49617 0.00027 0.00000 -0.00468 -0.00468 0.49149 D28 -3.04774 -0.00016 0.00000 -0.00320 -0.00320 -3.05093 D29 -2.77469 0.00042 0.00000 0.00003 0.00003 -2.77466 D30 -0.03541 -0.00001 0.00000 0.00151 0.00151 -0.03390 D31 0.01598 0.00001 0.00000 0.00358 0.00358 0.01956 D32 -3.12538 0.00004 0.00000 0.00290 0.00290 -3.12249 D33 3.13717 -0.00004 0.00000 0.00289 0.00289 3.14006 D34 -0.00420 -0.00001 0.00000 0.00221 0.00221 -0.00199 D35 -1.09385 0.00069 0.00000 0.09386 0.09384 -1.00000 D36 3.02896 0.00068 0.00000 0.09139 0.09130 3.12026 D37 -1.22921 -0.00070 0.00000 -0.09715 -0.09763 -1.32685 D38 -1.68155 -0.00096 0.00000 -0.13069 -0.13021 -1.81175 Item Value Threshold Converged? Maximum Force 0.000964 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.202513 0.001800 NO RMS Displacement 0.032638 0.001200 NO Predicted change in Energy=-1.791257D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.206469 1.687523 3.988568 2 6 0 -9.460763 2.348313 3.071729 3 6 0 -8.527492 1.649210 2.194811 4 6 0 -8.434556 0.196583 2.306016 5 6 0 -9.279818 -0.459509 3.301257 6 6 0 -10.109528 0.247256 4.104830 7 1 0 -7.023365 1.930496 0.654053 8 1 0 -10.891498 2.207436 4.654541 9 1 0 -9.524654 3.431685 2.963370 10 6 0 -7.879746 2.320751 1.191779 11 6 0 -7.696765 -0.547187 1.420881 12 1 0 -9.198813 -1.542762 3.381924 13 1 0 -10.726527 -0.241899 4.858818 14 1 0 -6.827949 -0.156532 0.901185 15 8 0 -8.905879 1.399417 -0.369778 16 8 0 -8.183556 -0.834715 -1.477937 17 1 0 -8.097205 3.356144 0.956956 18 1 0 -7.691268 -1.629402 1.449221 19 16 0 -8.911495 -0.044499 -0.537169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354000 0.000000 3 C 2.457233 1.459014 0.000000 4 C 2.862440 2.503869 1.459839 0.000000 5 C 2.437381 2.822993 2.497381 1.461311 0.000000 6 C 1.448199 2.429534 2.848944 2.458420 1.354129 7 H 4.616295 3.458415 2.171510 2.779730 4.220355 8 H 1.087702 2.138257 3.456937 3.949135 3.397277 9 H 2.134949 1.090651 2.182254 3.476538 3.913504 10 C 3.692783 2.456539 1.369896 2.461997 3.760312 11 C 4.229132 3.771062 2.472496 1.371493 2.459585 12 H 3.437750 3.912200 3.471109 2.183343 1.089268 13 H 2.179556 3.391909 3.938144 3.458641 2.136894 14 H 4.934254 4.232873 2.796894 2.163197 3.444386 15 O 4.557381 3.612792 2.604360 2.971334 4.131820 16 O 6.351105 5.697577 4.447162 3.929996 4.917648 17 H 4.052649 2.710586 2.151989 3.452043 4.631796 18 H 4.876116 4.646059 3.464747 2.149603 2.705952 19 S 5.015890 4.364790 3.237256 2.892973 3.878326 6 7 8 9 10 6 C 0.000000 7 H 4.926008 0.000000 8 H 2.180818 5.571629 0.000000 9 H 3.433016 3.720613 2.495418 0.000000 10 C 4.213926 1.083899 4.590665 2.660532 0.000000 11 C 3.695422 2.679628 5.315150 4.642400 2.882887 12 H 2.134516 4.923147 4.306823 5.002648 4.632862 13 H 1.090165 6.009389 2.463369 4.304933 5.302689 14 H 4.603818 2.110675 6.015684 4.939648 2.706964 15 O 4.774763 2.207744 5.462541 3.952578 2.083331 16 O 6.003941 3.679377 7.361720 6.302850 4.144473 17 H 4.860426 1.810347 4.774907 2.463537 1.083729 18 H 4.052417 3.708269 5.936066 5.591829 3.963018 19 S 4.802974 2.980713 5.995455 4.971277 3.106152 11 12 13 14 15 11 C 0.000000 12 H 2.663270 0.000000 13 H 4.592610 2.491459 0.000000 14 H 1.085143 3.700904 5.555992 0.000000 15 O 2.908209 4.776766 5.774677 2.890349 0.000000 16 O 2.953435 5.015010 6.853655 2.820961 2.596366 17 H 3.951149 5.576136 5.923156 3.735374 2.498591 18 H 1.082600 2.452660 4.771091 1.793045 3.736011 19 S 2.358437 4.205548 5.696489 2.534280 1.453598 16 17 18 19 16 O 0.000000 17 H 4.847624 0.000000 18 H 3.072804 5.026210 0.000000 19 S 1.428069 3.802611 2.818974 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 -3.010642 0.271725 -0.592751 2 6 0 -2.132848 1.197474 -0.139118 3 6 0 -0.886505 0.815737 0.516343 4 6 0 -0.585246 -0.606595 0.648044 5 6 0 -1.563702 -1.555308 0.120791 6 6 0 -2.716224 -1.139610 -0.455884 7 1 0 0.872619 1.591283 1.526031 8 1 0 -3.947918 0.552908 -1.067665 9 1 0 -2.332501 2.265008 -0.239264 10 6 0 0.042079 1.765412 0.851701 11 6 0 0.627868 -1.045129 1.113913 12 1 0 -1.333809 -2.614466 0.229600 13 1 0 -3.453281 -1.848849 -0.832961 14 1 0 1.241073 -0.468959 1.799146 15 8 0 1.454862 1.181758 -0.563806 16 8 0 3.259851 -0.641160 -0.163685 17 1 0 -0.069044 2.805721 0.569073 18 1 0 0.885722 -2.096349 1.135568 19 16 0 1.985672 -0.170832 -0.604865 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0096056 0.6899837 0.5919259 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2377022114 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_transitionstatePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004197 0.001245 -0.000271 Ang= 0.50 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) = -0.372422695727E-02 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022724 0.000104795 -0.000022857 2 6 -0.000044674 0.000036880 0.000066797 3 6 0.000109202 0.000244588 -0.000315060 4 6 0.000390654 -0.000504599 -0.000370486 5 6 -0.000115213 -0.000007514 0.000131066 6 6 0.000046036 -0.000123812 -0.000038314 7 1 -0.000001399 0.000006545 0.000087379 8 1 0.000006707 -0.000005212 -0.000004642 9 1 -0.000014751 -0.000008073 -0.000013782 10 6 0.000152856 0.000227712 0.000564902 11 6 0.000041069 0.000168788 0.000553217 12 1 -0.000014049 0.000002888 -0.000016772 13 1 0.000006017 0.000004158 -0.000000671 14 1 -0.000395960 -0.000005716 -0.000259418 15 8 -0.000185333 -0.000671676 -0.000427060 16 8 -0.000179308 0.000048592 0.000340911 17 1 -0.000062878 -0.000016228 0.000008194 18 1 -0.000080861 0.000092907 -0.000089321 19 16 0.000319163 0.000404977 -0.000194084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000671676 RMS 0.000225474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000505197 RMS 0.000171990 Search for a saddle point. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04410 0.00551 0.00686 0.00922 0.01094 Eigenvalues --- 0.01654 0.01767 0.01938 0.02253 0.02305 Eigenvalues --- 0.02459 0.02631 0.02849 0.03055 0.03437 Eigenvalues --- 0.03709 0.06372 0.07482 0.08170 0.08863 Eigenvalues --- 0.09765 0.10338 0.10759 0.10945 0.11162 Eigenvalues --- 0.11226 0.14111 0.14809 0.14999 0.16346 Eigenvalues --- 0.17771 0.22313 0.24946 0.26248 0.26537 Eigenvalues --- 0.26678 0.27123 0.27515 0.27808 0.28057 Eigenvalues --- 0.32596 0.40437 0.41054 0.42860 0.45198 Eigenvalues --- 0.49871 0.63847 0.64144 0.67618 0.71458 Eigenvalues --- 0.98507 Eigenvectors required to have negative eigenvalues: R15 D27 D20 D29 D17 1 0.69541 -0.30957 0.29312 -0.24320 0.24254 R14 R19 A29 D35 R9 1 0.17190 -0.15551 0.14633 0.12325 -0.11408 RFO step: Lambda0=8.914684042D-06 Lambda=-1.70468633D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00634134 RMS(Int)= 0.00002722 Iteration 2 RMS(Cart)= 0.00004592 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55869 -0.00002 0.00000 0.00030 0.00030 2.55899 R2 2.73670 0.00011 0.00000 -0.00036 -0.00036 2.73634 R3 2.05546 -0.00001 0.00000 -0.00005 -0.00005 2.05540 R4 2.75714 0.00005 0.00000 -0.00047 -0.00047 2.75667 R5 2.06103 -0.00001 0.00000 -0.00002 -0.00002 2.06101 R6 2.75870 0.00025 0.00000 -0.00094 -0.00094 2.75776 R7 2.58873 -0.00026 0.00000 0.00115 0.00115 2.58988 R8 2.76148 0.00010 0.00000 -0.00035 -0.00035 2.76113 R9 2.59175 -0.00051 0.00000 0.00056 0.00056 2.59231 R10 2.55893 -0.00007 0.00000 0.00022 0.00022 2.55915 R11 2.05842 -0.00001 0.00000 -0.00002 -0.00002 2.05840 R12 2.06011 -0.00001 0.00000 -0.00001 -0.00001 2.06010 R13 2.04827 -0.00008 0.00000 0.00000 0.00000 2.04827 R14 4.17203 -0.00005 0.00000 -0.00297 -0.00297 4.16906 R15 3.93692 0.00040 0.00000 -0.01094 -0.01094 3.92599 R16 2.04795 0.00000 0.00000 0.00014 0.00014 2.04809 R17 2.05062 -0.00019 0.00000 -0.00019 -0.00019 2.05044 R18 2.04582 -0.00010 0.00000 0.00000 0.00000 2.04582 R19 2.74690 -0.00047 0.00000 0.00069 0.00069 2.74759 R20 2.69866 -0.00034 0.00000 -0.00034 -0.00034 2.69832 A1 2.09769 0.00004 0.00000 -0.00009 -0.00009 2.09760 A2 2.12724 -0.00002 0.00000 -0.00007 -0.00007 2.12718 A3 2.05825 -0.00002 0.00000 0.00016 0.00016 2.05841 A4 2.12401 -0.00001 0.00000 -0.00009 -0.00009 2.12391 A5 2.11739 0.00000 0.00000 -0.00017 -0.00017 2.11723 A6 2.04173 0.00000 0.00000 0.00025 0.00025 2.04198 A7 2.06205 -0.00003 0.00000 0.00012 0.00011 2.06216 A8 2.10324 0.00011 0.00000 -0.00050 -0.00050 2.10275 A9 2.11001 -0.00007 0.00000 0.00044 0.00044 2.11045 A10 2.05084 -0.00001 0.00000 0.00021 0.00021 2.05104 A11 2.12317 -0.00003 0.00000 -0.00073 -0.00073 2.12244 A12 2.10276 0.00003 0.00000 0.00022 0.00022 2.10297 A13 2.12262 -0.00002 0.00000 -0.00012 -0.00012 2.12250 A14 2.04195 0.00000 0.00000 0.00009 0.00009 2.04204 A15 2.11843 0.00001 0.00000 0.00005 0.00005 2.11848 A16 2.10883 0.00003 0.00000 -0.00008 -0.00008 2.10875 A17 2.05317 -0.00001 0.00000 0.00015 0.00015 2.05331 A18 2.12119 -0.00001 0.00000 -0.00006 -0.00006 2.12112 A19 2.16559 -0.00003 0.00000 -0.00075 -0.00075 2.16484 A20 1.67009 -0.00009 0.00000 0.00345 0.00345 1.67353 A21 2.13190 0.00006 0.00000 -0.00111 -0.00111 2.13079 A22 1.97690 -0.00003 0.00000 0.00136 0.00136 1.97826 A23 1.73277 0.00025 0.00000 -0.00360 -0.00360 1.72917 A24 2.14666 0.00014 0.00000 0.00025 0.00025 2.14691 A25 2.12698 0.00002 0.00000 -0.00051 -0.00051 2.12647 A26 1.94803 -0.00001 0.00000 -0.00028 -0.00028 1.94775 A27 1.87093 -0.00028 0.00000 0.00668 0.00669 1.87762 A28 2.12647 -0.00043 0.00000 0.00282 0.00281 2.12928 A29 2.24408 0.00044 0.00000 0.00313 0.00313 2.24720 D1 -0.01898 -0.00002 0.00000 -0.00126 -0.00126 -0.02025 D2 3.13364 0.00004 0.00000 -0.00039 -0.00039 3.13324 D3 3.12436 -0.00004 0.00000 -0.00116 -0.00116 3.12320 D4 -0.00621 0.00002 0.00000 -0.00029 -0.00029 -0.00650 D5 -0.00342 -0.00004 0.00000 -0.00122 -0.00121 -0.00463 D6 3.13862 0.00000 0.00000 -0.00079 -0.00079 3.13783 D7 3.13650 -0.00003 0.00000 -0.00131 -0.00131 3.13518 D8 -0.00465 0.00002 0.00000 -0.00089 -0.00089 -0.00554 D9 0.02453 0.00009 0.00000 0.00450 0.00450 0.02904 D10 3.03276 0.00011 0.00000 0.00502 0.00502 3.03778 D11 -3.12763 0.00004 0.00000 0.00367 0.00367 -3.12396 D12 -0.11940 0.00006 0.00000 0.00418 0.00418 -0.11522 D13 -0.00845 -0.00011 0.00000 -0.00519 -0.00520 -0.01365 D14 3.01212 -0.00025 0.00000 -0.00805 -0.00805 3.00407 D15 -3.01615 -0.00014 0.00000 -0.00563 -0.00563 -3.02178 D16 0.00443 -0.00028 0.00000 -0.00849 -0.00849 -0.00406 D17 2.89280 -0.00012 0.00000 -0.00911 -0.00911 2.88369 D18 -1.92459 -0.00040 0.00000 -0.00267 -0.00267 -1.92726 D19 -0.09695 -0.00014 0.00000 -0.00500 -0.00500 -0.10195 D20 -0.38585 -0.00009 0.00000 -0.00861 -0.00861 -0.39446 D21 1.07995 -0.00038 0.00000 -0.00217 -0.00217 1.07777 D22 2.90758 -0.00012 0.00000 -0.00450 -0.00450 2.90308 D23 -0.01305 0.00005 0.00000 0.00296 0.00296 -0.01010 D24 -3.13443 -0.00002 0.00000 0.00205 0.00205 -3.13239 D25 -3.03512 0.00019 0.00000 0.00585 0.00585 -3.02927 D26 0.12669 0.00013 0.00000 0.00494 0.00494 0.13162 D27 0.49149 -0.00029 0.00000 0.00427 0.00427 0.49576 D28 -3.05093 0.00018 0.00000 0.00254 0.00254 -3.04839 D29 -2.77466 -0.00044 0.00000 0.00132 0.00132 -2.77334 D30 -0.03390 0.00003 0.00000 -0.00040 -0.00040 -0.03430 D31 0.01956 0.00003 0.00000 0.00029 0.00029 0.01985 D32 -3.12249 -0.00002 0.00000 -0.00016 -0.00016 -3.12264 D33 3.14006 0.00010 0.00000 0.00124 0.00124 3.14130 D34 -0.00199 0.00005 0.00000 0.00080 0.00080 -0.00119 D35 -1.00000 0.00024 0.00000 0.01258 0.01257 -0.98743 D36 3.12026 0.00014 0.00000 0.01365 0.01365 3.13391 D37 -1.32685 0.00007 0.00000 -0.00451 -0.00451 -1.33136 D38 -1.81175 0.00010 0.00000 -0.00889 -0.00889 -1.82065 Item Value Threshold Converged? Maximum Force 0.000505 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.028164 0.001800 NO RMS Displacement 0.006331 0.001200 NO Predicted change in Energy=-4.074055D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.207378 1.686799 3.988550 2 6 0 -9.463764 2.347403 3.069644 3 6 0 -8.528768 1.648719 2.194644 4 6 0 -8.435621 0.196595 2.305748 5 6 0 -9.277505 -0.459454 3.303606 6 6 0 -10.107167 0.247170 4.107546 7 1 0 -7.016252 1.934623 0.662795 8 1 0 -10.893007 2.206634 4.653920 9 1 0 -9.530464 3.430367 2.959024 10 6 0 -7.878795 2.321504 1.193059 11 6 0 -7.703016 -0.547021 1.415730 12 1 0 -9.194802 -1.542479 3.385445 13 1 0 -10.721832 -0.241923 4.863472 14 1 0 -6.835211 -0.157607 0.893626 15 8 0 -8.890975 1.403603 -0.371911 16 8 0 -8.185699 -0.842215 -1.472369 17 1 0 -8.100059 3.355764 0.956460 18 1 0 -7.699371 -1.629279 1.442737 19 16 0 -8.907659 -0.040898 -0.536673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354160 0.000000 3 C 2.457088 1.458767 0.000000 4 C 2.862107 2.503316 1.459344 0.000000 5 C 2.437256 2.822743 2.496957 1.461126 0.000000 6 C 1.448010 2.429442 2.848662 2.458272 1.354244 7 H 4.615772 3.457401 2.171638 2.781123 4.221226 8 H 1.087673 2.138337 3.456722 3.948787 3.397237 9 H 2.134985 1.090640 2.182187 3.476022 3.913237 10 C 3.693226 2.456495 1.370503 2.462391 3.760920 11 C 4.228615 3.770060 2.471811 1.371790 2.459829 12 H 3.437628 3.911937 3.470641 2.183227 1.089257 13 H 2.179477 3.391926 3.937854 3.458469 2.136956 14 H 4.934764 4.233133 2.797069 2.163529 3.444403 15 O 4.563632 3.614298 2.603552 2.972217 4.138817 16 O 6.348602 5.695349 4.446284 3.926291 4.914110 17 H 4.052136 2.709618 2.151952 3.451598 4.631561 18 H 4.875206 4.644772 3.463890 2.149574 2.705888 19 S 5.015163 4.361050 3.233954 2.891121 3.880685 6 7 8 9 10 6 C 0.000000 7 H 4.926212 0.000000 8 H 2.180727 5.570664 0.000000 9 H 3.432845 3.719030 2.495339 0.000000 10 C 4.214586 1.083900 4.590885 2.660116 0.000000 11 C 3.695477 2.682743 5.314559 4.641221 2.882519 12 H 2.134639 4.924342 4.306829 5.002369 4.633443 13 H 1.090160 6.009522 2.463462 4.304879 5.303390 14 H 4.604217 2.112695 6.016241 4.940021 2.706422 15 O 4.783512 2.206170 5.469183 3.951183 2.077542 16 O 6.001187 3.692880 7.359104 6.300841 4.148231 17 H 4.860163 1.811221 4.774125 2.462090 1.083804 18 H 4.052129 3.711651 5.935085 5.590352 3.962729 19 S 4.805265 2.986441 5.994603 4.965628 3.103462 11 12 13 14 15 11 C 0.000000 12 H 2.663858 0.000000 13 H 4.592740 2.491551 0.000000 14 H 1.085044 3.700635 5.556312 0.000000 15 O 2.900317 4.784290 5.785242 2.874913 0.000000 16 O 2.942998 5.010690 6.850927 2.808993 2.598484 17 H 3.949722 5.575950 5.922988 3.734643 2.490191 18 H 1.082601 2.453154 4.770896 1.792795 3.729778 19 S 2.349298 4.209538 5.700280 2.520797 1.453963 16 17 18 19 16 O 0.000000 17 H 4.850730 0.000000 18 H 3.058403 5.024706 0.000000 19 S 1.427887 3.797233 2.810868 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 -3.011033 0.271027 -0.593015 2 6 0 -2.131232 1.197086 -0.143446 3 6 0 -0.885958 0.815638 0.513661 4 6 0 -0.585018 -0.606137 0.646618 5 6 0 -1.565667 -1.555367 0.124911 6 6 0 -2.718766 -1.140070 -0.451167 7 1 0 0.866922 1.594500 1.531894 8 1 0 -3.948146 0.552086 -1.068259 9 1 0 -2.329185 2.264527 -0.247754 10 6 0 0.042090 1.766359 0.850018 11 6 0 0.631387 -1.043675 1.105667 12 1 0 -1.336707 -2.614428 0.236482 13 1 0 -3.457493 -1.849659 -0.824282 14 1 0 1.247542 -0.467748 1.788296 15 8 0 1.459706 1.186274 -0.553566 16 8 0 3.255746 -0.651403 -0.167166 17 1 0 -0.068003 2.805480 0.562377 18 1 0 0.889684 -2.094815 1.125948 19 16 0 1.984810 -0.168630 -0.603645 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115471 0.6905953 0.5917170 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3018719839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_transitionstatePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 -0.000087 0.000220 Ang= 0.03 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) = -0.372750291723E-02 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005045 0.000004640 0.000008742 2 6 0.000016835 -0.000000392 0.000009373 3 6 -0.000041895 0.000034441 0.000011395 4 6 -0.000019622 -0.000023108 -0.000059643 5 6 0.000004200 -0.000003447 0.000008818 6 6 -0.000001889 -0.000003486 -0.000004633 7 1 0.000010692 -0.000010221 0.000030911 8 1 -0.000001189 -0.000000272 -0.000002918 9 1 -0.000011175 -0.000002083 -0.000008310 10 6 0.000004735 0.000007646 -0.000004853 11 6 0.000038868 -0.000069301 -0.000036008 12 1 0.000002666 0.000001567 0.000004588 13 1 0.000003683 0.000000164 0.000002024 14 1 0.000032751 0.000021197 0.000036540 15 8 -0.000054175 -0.000059133 -0.000063256 16 8 -0.000021091 0.000031872 0.000033268 17 1 0.000027448 0.000005864 -0.000010557 18 1 -0.000008470 0.000000423 0.000013620 19 16 0.000012582 0.000063629 0.000030900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069301 RMS 0.000026327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102053 RMS 0.000030824 Search for a saddle point. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04323 0.00415 0.00680 0.00891 0.01091 Eigenvalues --- 0.01571 0.01733 0.01983 0.02275 0.02311 Eigenvalues --- 0.02550 0.02700 0.02980 0.03051 0.03398 Eigenvalues --- 0.03664 0.06144 0.07425 0.08100 0.08884 Eigenvalues --- 0.09821 0.10343 0.10759 0.10945 0.11163 Eigenvalues --- 0.11227 0.14097 0.14809 0.15006 0.16377 Eigenvalues --- 0.18057 0.22287 0.25015 0.26248 0.26527 Eigenvalues --- 0.26687 0.27123 0.27510 0.27804 0.28057 Eigenvalues --- 0.32376 0.40439 0.41043 0.42859 0.45193 Eigenvalues --- 0.49807 0.63845 0.64093 0.67461 0.71405 Eigenvalues --- 0.97888 Eigenvectors required to have negative eigenvalues: R15 D27 D20 D29 D17 1 0.69293 -0.31461 0.29358 -0.24620 0.23970 R14 R19 A29 D35 R9 1 0.17328 -0.15386 0.15006 0.11795 -0.11240 RFO step: Lambda0=8.315902689D-09 Lambda=-5.32306463D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00096921 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55899 0.00000 0.00000 0.00002 0.00002 2.55901 R2 2.73634 0.00001 0.00000 0.00000 0.00000 2.73634 R3 2.05540 0.00000 0.00000 -0.00001 -0.00001 2.05540 R4 2.75667 -0.00001 0.00000 -0.00009 -0.00009 2.75658 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75776 0.00007 0.00000 0.00011 0.00011 2.75787 R7 2.58988 0.00000 0.00000 0.00005 0.00005 2.58993 R8 2.76113 0.00001 0.00000 0.00000 0.00000 2.76112 R9 2.59231 0.00005 0.00000 0.00005 0.00005 2.59236 R10 2.55915 0.00000 0.00000 0.00001 0.00001 2.55916 R11 2.05840 0.00000 0.00000 -0.00001 -0.00001 2.05839 R12 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04827 -0.00003 0.00000 0.00002 0.00002 2.04829 R14 4.16906 0.00007 0.00000 0.00172 0.00172 4.17078 R15 3.92599 -0.00004 0.00000 -0.00037 -0.00037 3.92561 R16 2.04809 0.00000 0.00000 -0.00004 -0.00004 2.04806 R17 2.05044 0.00002 0.00000 0.00004 0.00004 2.05048 R18 2.04582 0.00000 0.00000 -0.00002 -0.00002 2.04580 R19 2.74759 -0.00010 0.00000 -0.00009 -0.00009 2.74750 R20 2.69832 -0.00005 0.00000 -0.00005 -0.00005 2.69826 A1 2.09760 0.00000 0.00000 -0.00001 -0.00001 2.09759 A2 2.12718 0.00000 0.00000 -0.00001 -0.00001 2.12717 A3 2.05841 0.00000 0.00000 0.00001 0.00001 2.05842 A4 2.12391 -0.00001 0.00000 -0.00004 -0.00004 2.12388 A5 2.11723 0.00000 0.00000 0.00001 0.00001 2.11724 A6 2.04198 0.00001 0.00000 0.00003 0.00003 2.04201 A7 2.06216 0.00002 0.00000 0.00008 0.00008 2.06224 A8 2.10275 0.00003 0.00000 0.00020 0.00020 2.10295 A9 2.11045 -0.00005 0.00000 -0.00027 -0.00027 2.11019 A10 2.05104 -0.00003 0.00000 -0.00008 -0.00008 2.05096 A11 2.12244 0.00005 0.00000 0.00010 0.00010 2.12254 A12 2.10297 -0.00001 0.00000 0.00004 0.00004 2.10301 A13 2.12250 0.00001 0.00000 0.00000 0.00000 2.12250 A14 2.04204 0.00000 0.00000 0.00002 0.00002 2.04206 A15 2.11848 -0.00001 0.00000 -0.00002 -0.00002 2.11846 A16 2.10875 0.00001 0.00000 0.00004 0.00004 2.10878 A17 2.05331 -0.00001 0.00000 -0.00001 -0.00001 2.05330 A18 2.12112 -0.00001 0.00000 -0.00003 -0.00003 2.12110 A19 2.16484 -0.00005 0.00000 -0.00048 -0.00048 2.16435 A20 1.67353 -0.00008 0.00000 -0.00024 -0.00024 1.67329 A21 2.13079 0.00006 0.00000 0.00036 0.00036 2.13115 A22 1.97826 -0.00002 0.00000 0.00007 0.00007 1.97833 A23 1.72917 0.00000 0.00000 -0.00052 -0.00051 1.72866 A24 2.14691 -0.00004 0.00000 -0.00028 -0.00028 2.14663 A25 2.12647 -0.00001 0.00000 -0.00010 -0.00010 2.12638 A26 1.94775 0.00003 0.00000 0.00021 0.00021 1.94796 A27 1.87762 -0.00004 0.00000 -0.00083 -0.00083 1.87678 A28 2.12928 -0.00007 0.00000 -0.00074 -0.00074 2.12853 A29 2.24720 -0.00001 0.00000 -0.00037 -0.00037 2.24684 D1 -0.02025 0.00000 0.00000 -0.00002 -0.00002 -0.02026 D2 3.13324 -0.00001 0.00000 -0.00026 -0.00026 3.13298 D3 3.12320 0.00001 0.00000 0.00009 0.00009 3.12329 D4 -0.00650 -0.00001 0.00000 -0.00015 -0.00015 -0.00665 D5 -0.00463 0.00001 0.00000 -0.00038 -0.00038 -0.00501 D6 3.13783 0.00000 0.00000 -0.00051 -0.00051 3.13732 D7 3.13518 0.00000 0.00000 -0.00049 -0.00049 3.13469 D8 -0.00554 -0.00001 0.00000 -0.00062 -0.00062 -0.00616 D9 0.02904 -0.00001 0.00000 0.00067 0.00067 0.02971 D10 3.03778 -0.00001 0.00000 0.00080 0.00080 3.03858 D11 -3.12396 0.00000 0.00000 0.00090 0.00090 -3.12306 D12 -0.11522 0.00000 0.00000 0.00103 0.00103 -0.11419 D13 -0.01365 0.00001 0.00000 -0.00091 -0.00091 -0.01456 D14 3.00407 0.00004 0.00000 -0.00039 -0.00039 3.00368 D15 -3.02178 0.00000 0.00000 -0.00108 -0.00108 -3.02286 D16 -0.00406 0.00004 0.00000 -0.00055 -0.00055 -0.00461 D17 2.88369 0.00003 0.00000 0.00001 0.00001 2.88370 D18 -1.92726 0.00005 0.00000 0.00112 0.00112 -1.92614 D19 -0.10195 0.00001 0.00000 0.00043 0.00043 -0.10152 D20 -0.39446 0.00004 0.00000 0.00017 0.00017 -0.39429 D21 1.07777 0.00006 0.00000 0.00128 0.00128 1.07905 D22 2.90308 0.00002 0.00000 0.00059 0.00059 2.90367 D23 -0.01010 0.00000 0.00000 0.00055 0.00055 -0.00955 D24 -3.13239 0.00001 0.00000 0.00084 0.00084 -3.13155 D25 -3.02927 -0.00004 0.00000 0.00003 0.00003 -3.02924 D26 0.13162 -0.00003 0.00000 0.00032 0.00032 0.13195 D27 0.49576 0.00002 0.00000 0.00076 0.00076 0.49653 D28 -3.04839 -0.00002 0.00000 0.00029 0.00029 -3.04810 D29 -2.77334 0.00006 0.00000 0.00129 0.00129 -2.77205 D30 -0.03430 0.00001 0.00000 0.00081 0.00081 -0.03349 D31 0.01985 0.00000 0.00000 0.00010 0.00010 0.01996 D32 -3.12264 0.00000 0.00000 0.00024 0.00024 -3.12241 D33 3.14130 -0.00002 0.00000 -0.00020 -0.00020 3.14110 D34 -0.00119 -0.00001 0.00000 -0.00007 -0.00007 -0.00126 D35 -0.98743 0.00007 0.00000 -0.00021 -0.00021 -0.98764 D36 3.13391 0.00003 0.00000 -0.00041 -0.00041 3.13350 D37 -1.33136 0.00000 0.00000 -0.00074 -0.00074 -1.33210 D38 -1.82065 0.00001 0.00000 -0.00032 -0.00032 -1.82097 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002860 0.001800 NO RMS Displacement 0.000969 0.001200 YES Predicted change in Energy=-2.619957D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.207758 1.686631 3.988025 2 6 0 -9.464314 2.347211 3.068949 3 6 0 -8.528883 1.648585 2.194453 4 6 0 -8.435615 0.196409 2.305560 5 6 0 -9.277085 -0.459545 3.303826 6 6 0 -10.106870 0.247101 4.107628 7 1 0 -7.015426 1.933693 0.663725 8 1 0 -10.893805 2.206408 4.653001 9 1 0 -9.531683 3.430066 2.957694 10 6 0 -7.878209 2.321194 1.193167 11 6 0 -7.702884 -0.547265 1.415651 12 1 0 -9.193778 -1.542473 3.386295 13 1 0 -10.721052 -0.241917 4.863996 14 1 0 -6.834646 -0.157803 0.894256 15 8 0 -8.891380 1.404761 -0.371761 16 8 0 -8.187213 -0.841062 -1.472218 17 1 0 -8.098636 3.355555 0.956314 18 1 0 -7.699479 -1.629514 1.442654 19 16 0 -8.908633 -0.039727 -0.536164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354169 0.000000 3 C 2.457024 1.458717 0.000000 4 C 2.862156 2.503385 1.459404 0.000000 5 C 2.437283 2.822782 2.496943 1.461123 0.000000 6 C 1.448009 2.429443 2.848586 2.458274 1.354249 7 H 4.615516 3.457333 2.171397 2.780416 4.220524 8 H 1.087668 2.138338 3.456658 3.948832 3.397258 9 H 2.135000 1.090639 2.182160 3.476088 3.913273 10 C 3.693331 2.456616 1.370530 2.462282 3.760883 11 C 4.228687 3.770149 2.471955 1.371818 2.459880 12 H 3.437637 3.911973 3.470652 2.183233 1.089254 13 H 2.179471 3.391927 3.937774 3.458460 2.136945 14 H 4.934696 4.233148 2.797139 2.163411 3.444211 15 O 4.562897 3.613163 2.603134 2.972521 4.139365 16 O 6.347132 5.693705 4.445172 3.925513 4.913652 17 H 4.052774 2.710178 2.152173 3.451699 4.631905 18 H 4.875161 4.644763 3.463964 2.149534 2.705851 19 S 5.013613 4.359254 3.232781 2.890484 3.880403 6 7 8 9 10 6 C 0.000000 7 H 4.925656 0.000000 8 H 2.180730 5.570504 0.000000 9 H 3.432850 3.719271 2.495352 0.000000 10 C 4.214602 1.083910 4.591017 2.660287 0.000000 11 C 3.695525 2.682004 5.314614 4.641290 2.882412 12 H 2.134627 4.923549 4.306825 5.002402 4.633406 13 H 1.090161 6.008928 2.463465 4.304887 5.303421 14 H 4.604037 2.111915 6.016181 4.940101 2.706253 15 O 4.783567 2.207080 5.468141 3.949319 2.077345 16 O 6.000322 3.692506 7.357379 6.298751 4.147243 17 H 4.860687 1.811255 4.774830 2.462661 1.083785 18 H 4.052074 3.710944 5.935010 5.590320 3.962611 19 S 4.804461 2.986361 5.992784 4.963336 3.102629 11 12 13 14 15 11 C 0.000000 12 H 2.663952 0.000000 13 H 4.592783 2.491508 0.000000 14 H 1.085067 3.700415 5.556083 0.000000 15 O 2.901340 4.785459 5.785534 2.876554 0.000000 16 O 2.942904 5.011018 6.850323 2.810068 2.598188 17 H 3.949635 5.576273 5.923585 3.734329 2.489542 18 H 1.082591 2.453211 4.770839 1.792934 3.730892 19 S 2.349683 4.210135 5.699778 2.522195 1.453916 16 17 18 19 16 O 0.000000 17 H 4.849454 0.000000 18 H 3.058762 5.024617 0.000000 19 S 1.427859 3.796252 2.811618 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 -3.010245 0.271934 -0.593520 2 6 0 -2.130067 1.197541 -0.143729 3 6 0 -0.885367 0.815405 0.513954 4 6 0 -0.584882 -0.606559 0.646563 5 6 0 -1.566082 -1.555249 0.124914 6 6 0 -2.718881 -1.139312 -0.451315 7 1 0 0.867073 1.592344 1.533898 8 1 0 -3.946938 0.553486 -1.069290 9 1 0 -2.327209 2.265085 -0.248504 10 6 0 0.042918 1.765506 0.851516 11 6 0 0.631266 -1.044744 1.105758 12 1 0 -1.337940 -2.614440 0.236896 13 1 0 -3.458103 -1.848518 -0.824182 14 1 0 1.246981 -0.469362 1.789280 15 8 0 1.459820 1.186763 -0.553051 16 8 0 3.254892 -0.651754 -0.168144 17 1 0 -0.066352 2.804994 0.564960 18 1 0 0.889141 -2.095989 1.125468 19 16 0 1.983981 -0.168425 -0.603989 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0109456 0.6908237 0.5919279 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3102132170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_transitionstatePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000230 -0.000022 0.000108 Ang= -0.03 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) = -0.372773610894E-02 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001007 -0.000000472 -0.000000254 2 6 0.000002630 -0.000001135 0.000003549 3 6 -0.000003098 -0.000000788 -0.000004212 4 6 -0.000010886 -0.000000006 -0.000012928 5 6 -0.000000950 0.000000507 -0.000001136 6 6 0.000003111 0.000000992 0.000003439 7 1 0.000006365 0.000002535 0.000000457 8 1 0.000000794 0.000000082 0.000000997 9 1 -0.000001129 0.000000123 -0.000001156 10 6 -0.000001909 0.000000689 0.000008443 11 6 0.000017560 0.000001617 0.000013735 12 1 -0.000004396 -0.000000937 -0.000004679 13 1 -0.000000770 0.000000028 -0.000000350 14 1 -0.000017658 0.000001184 -0.000016861 15 8 -0.000028249 -0.000002779 -0.000005291 16 8 -0.000005193 -0.000007033 0.000005853 17 1 0.000010480 0.000001511 0.000000473 18 1 -0.000004486 0.000003633 -0.000006512 19 16 0.000038790 0.000000250 0.000016432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038790 RMS 0.000008919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075427 RMS 0.000017867 Search for a saddle point. Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04411 0.00538 0.00621 0.00866 0.01092 Eigenvalues --- 0.01513 0.01747 0.01983 0.02282 0.02309 Eigenvalues --- 0.02566 0.02691 0.02981 0.03049 0.03372 Eigenvalues --- 0.03664 0.06196 0.07467 0.08098 0.08892 Eigenvalues --- 0.09854 0.10346 0.10759 0.10945 0.11163 Eigenvalues --- 0.11226 0.14129 0.14810 0.15016 0.16404 Eigenvalues --- 0.18516 0.22332 0.25158 0.26248 0.26523 Eigenvalues --- 0.26702 0.27122 0.27508 0.27807 0.28057 Eigenvalues --- 0.32328 0.40447 0.41037 0.42900 0.45187 Eigenvalues --- 0.49775 0.63842 0.64028 0.67423 0.71375 Eigenvalues --- 0.97628 Eigenvectors required to have negative eigenvalues: R15 D27 D20 D29 D17 1 0.68503 -0.32663 0.28707 -0.26151 0.23575 R14 R19 A29 R9 D35 1 0.15907 -0.15588 0.15355 -0.11607 0.11308 RFO step: Lambda0=3.914398868D-09 Lambda=-7.19726495D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031277 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R2 2.73634 0.00000 0.00000 -0.00001 -0.00001 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75658 0.00000 0.00000 0.00000 0.00000 2.75658 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75787 -0.00001 0.00000 -0.00002 -0.00002 2.75785 R7 2.58993 -0.00001 0.00000 0.00000 0.00000 2.58992 R8 2.76112 0.00000 0.00000 -0.00002 -0.00002 2.76110 R9 2.59236 0.00000 0.00000 0.00002 0.00002 2.59238 R10 2.55916 0.00000 0.00000 0.00001 0.00001 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04829 0.00000 0.00000 0.00001 0.00001 2.04830 R14 4.17078 0.00000 0.00000 0.00046 0.00046 4.17124 R15 3.92561 -0.00001 0.00000 0.00037 0.00037 3.92599 R16 2.04806 0.00000 0.00000 -0.00001 -0.00001 2.04805 R17 2.05048 -0.00001 0.00000 0.00000 0.00000 2.05048 R18 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R19 2.74750 0.00000 0.00000 0.00003 0.00003 2.74754 R20 2.69826 0.00000 0.00000 0.00003 0.00003 2.69829 A1 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A2 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05842 0.00000 0.00000 0.00000 0.00000 2.05842 A4 2.12388 0.00000 0.00000 -0.00001 -0.00001 2.12387 A5 2.11724 0.00000 0.00000 0.00001 0.00001 2.11725 A6 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 A7 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 A8 2.10295 0.00003 0.00000 0.00003 0.00003 2.10298 A9 2.11019 -0.00004 0.00000 -0.00002 -0.00002 2.11017 A10 2.05096 0.00000 0.00000 0.00002 0.00002 2.05098 A11 2.12254 -0.00002 0.00000 -0.00003 -0.00003 2.12251 A12 2.10301 0.00001 0.00000 0.00002 0.00002 2.10304 A13 2.12250 0.00000 0.00000 -0.00001 -0.00001 2.12249 A14 2.04206 0.00000 0.00000 0.00001 0.00001 2.04207 A15 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05330 0.00000 0.00000 0.00000 0.00000 2.05331 A18 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A19 2.16435 0.00001 0.00000 0.00002 0.00002 2.16438 A20 1.67329 -0.00008 0.00000 -0.00024 -0.00024 1.67305 A21 2.13115 0.00001 0.00000 0.00005 0.00005 2.13120 A22 1.97833 -0.00002 0.00000 -0.00008 -0.00008 1.97825 A23 1.72866 0.00006 0.00000 0.00024 0.00024 1.72890 A24 2.14663 0.00001 0.00000 0.00004 0.00004 2.14667 A25 2.12638 0.00000 0.00000 0.00001 0.00001 2.12639 A26 1.94796 0.00000 0.00000 -0.00001 -0.00001 1.94795 A27 1.87678 -0.00005 0.00000 -0.00047 -0.00047 1.87632 A28 2.12853 -0.00007 0.00000 -0.00021 -0.00021 2.12832 A29 2.24684 0.00003 0.00000 0.00008 0.00008 2.24691 D1 -0.02026 0.00000 0.00000 -0.00011 -0.00011 -0.02037 D2 3.13298 0.00000 0.00000 -0.00014 -0.00014 3.13284 D3 3.12329 0.00000 0.00000 -0.00004 -0.00004 3.12325 D4 -0.00665 0.00000 0.00000 -0.00007 -0.00007 -0.00672 D5 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D6 3.13732 0.00000 0.00000 0.00007 0.00007 3.13739 D7 3.13469 0.00000 0.00000 -0.00006 -0.00006 3.13463 D8 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D9 0.02971 0.00001 0.00000 0.00005 0.00005 0.02975 D10 3.03858 0.00000 0.00000 0.00007 0.00007 3.03864 D11 -3.12306 0.00001 0.00000 0.00008 0.00008 -3.12298 D12 -0.11419 0.00000 0.00000 0.00010 0.00010 -0.11409 D13 -0.01456 -0.00001 0.00000 0.00011 0.00011 -0.01445 D14 3.00368 -0.00001 0.00000 0.00018 0.00018 3.00387 D15 -3.02286 0.00000 0.00000 0.00009 0.00009 -3.02277 D16 -0.00461 -0.00001 0.00000 0.00016 0.00016 -0.00445 D17 2.88370 0.00000 0.00000 0.00003 0.00003 2.88374 D18 -1.92614 -0.00004 0.00000 -0.00005 -0.00005 -1.92619 D19 -0.10152 -0.00002 0.00000 0.00009 0.00009 -0.10143 D20 -0.39429 -0.00001 0.00000 0.00005 0.00005 -0.39423 D21 1.07905 -0.00005 0.00000 -0.00003 -0.00003 1.07903 D22 2.90367 -0.00002 0.00000 0.00011 0.00011 2.90378 D23 -0.00955 0.00000 0.00000 -0.00022 -0.00022 -0.00976 D24 -3.13155 0.00000 0.00000 -0.00024 -0.00024 -3.13179 D25 -3.02924 0.00001 0.00000 -0.00028 -0.00028 -3.02952 D26 0.13195 0.00001 0.00000 -0.00031 -0.00031 0.13164 D27 0.49653 -0.00002 0.00000 -0.00015 -0.00015 0.49638 D28 -3.04810 0.00001 0.00000 -0.00002 -0.00002 -3.04813 D29 -2.77205 -0.00003 0.00000 -0.00008 -0.00008 -2.77212 D30 -0.03349 0.00000 0.00000 0.00005 0.00005 -0.03344 D31 0.01996 0.00000 0.00000 0.00016 0.00016 0.02012 D32 -3.12241 0.00000 0.00000 0.00010 0.00010 -3.12231 D33 3.14110 0.00001 0.00000 0.00019 0.00019 3.14129 D34 -0.00126 0.00000 0.00000 0.00012 0.00012 -0.00114 D35 -0.98764 0.00001 0.00000 -0.00083 -0.00083 -0.98847 D36 3.13350 0.00000 0.00000 -0.00087 -0.00087 3.13264 D37 -1.33210 0.00000 0.00000 0.00045 0.00045 -1.33165 D38 -1.82097 0.00000 0.00000 0.00075 0.00075 -1.82022 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001765 0.001800 YES RMS Displacement 0.000313 0.001200 YES Predicted change in Energy=-3.402895D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3718 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0902 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0839 -DE/DX = 0.0 ! ! R14 R(7,15) 2.2071 -DE/DX = 0.0 ! ! R15 R(10,15) 2.0773 -DE/DX = 0.0 ! ! R16 R(10,17) 1.0838 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0851 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0826 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4539 -DE/DX = 0.0 ! ! R20 R(16,19) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1831 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8778 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.939 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6891 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3089 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9988 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1578 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.49 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.9049 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5113 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.6125 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4938 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6101 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0014 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3787 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8244 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6457 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5299 -DE/DX = 0.0 ! ! A19 A(3,10,7) 124.0082 -DE/DX = 0.0 ! ! A20 A(3,10,15) 95.8725 -DE/DX = -0.0001 ! ! A21 A(3,10,17) 122.1062 -DE/DX = 0.0 ! ! A22 A(7,10,17) 113.3499 -DE/DX = 0.0 ! ! A23 A(15,10,17) 99.0448 -DE/DX = 0.0001 ! ! A24 A(4,11,14) 122.9928 -DE/DX = 0.0 ! ! A25 A(4,11,18) 121.8324 -DE/DX = 0.0 ! ! A26 A(14,11,18) 111.6099 -DE/DX = 0.0 ! ! A27 A(7,15,19) 107.5319 -DE/DX = 0.0 ! ! A28 A(10,15,19) 121.9559 -DE/DX = -0.0001 ! ! A29 A(15,19,16) 128.7342 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.161 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.5067 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.9513 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.3809 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2873 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7552 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.6047 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3528 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.7021 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 174.0976 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -178.9382 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.5427 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8342 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 172.0984 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -173.1968 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2641 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 165.2241 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -110.3596 -DE/DX = 0.0 ! ! D19 D(2,3,10,17) -5.8167 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -22.5911 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 61.8252 -DE/DX = 0.0 ! ! D22 D(4,3,10,17) 166.3681 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.547 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.4243 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -173.5627 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 7.56 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 28.4488 -DE/DX = 0.0 ! ! D28 D(3,4,11,18) -174.6434 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -158.8265 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -1.9188 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1434 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9008 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.9718 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.0724 -DE/DX = 0.0 ! ! D35 D(3,10,15,19) -56.5878 -DE/DX = 0.0 ! ! D36 D(17,10,15,19) 179.5365 -DE/DX = 0.0 ! ! D37 D(7,15,19,16) -76.3238 -DE/DX = 0.0 ! ! D38 D(10,15,19,16) -104.3338 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.207758 1.686631 3.988025 2 6 0 -9.464314 2.347211 3.068949 3 6 0 -8.528883 1.648585 2.194453 4 6 0 -8.435615 0.196409 2.305560 5 6 0 -9.277085 -0.459545 3.303826 6 6 0 -10.106870 0.247101 4.107628 7 1 0 -7.015426 1.933693 0.663725 8 1 0 -10.893805 2.206408 4.653001 9 1 0 -9.531683 3.430066 2.957694 10 6 0 -7.878209 2.321194 1.193167 11 6 0 -7.702884 -0.547265 1.415651 12 1 0 -9.193778 -1.542473 3.386295 13 1 0 -10.721052 -0.241917 4.863996 14 1 0 -6.834646 -0.157803 0.894256 15 8 0 -8.891380 1.404761 -0.371761 16 8 0 -8.187213 -0.841062 -1.472218 17 1 0 -8.098636 3.355555 0.956314 18 1 0 -7.699479 -1.629514 1.442654 19 16 0 -8.908633 -0.039727 -0.536164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354169 0.000000 3 C 2.457024 1.458717 0.000000 4 C 2.862156 2.503385 1.459404 0.000000 5 C 2.437283 2.822782 2.496943 1.461123 0.000000 6 C 1.448009 2.429443 2.848586 2.458274 1.354249 7 H 4.615516 3.457333 2.171397 2.780416 4.220524 8 H 1.087668 2.138338 3.456658 3.948832 3.397258 9 H 2.135000 1.090639 2.182160 3.476088 3.913273 10 C 3.693331 2.456616 1.370530 2.462282 3.760883 11 C 4.228687 3.770149 2.471955 1.371818 2.459880 12 H 3.437637 3.911973 3.470652 2.183233 1.089254 13 H 2.179471 3.391927 3.937774 3.458460 2.136945 14 H 4.934696 4.233148 2.797139 2.163411 3.444211 15 O 4.562897 3.613163 2.603134 2.972521 4.139365 16 O 6.347132 5.693705 4.445172 3.925513 4.913652 17 H 4.052774 2.710178 2.152173 3.451699 4.631905 18 H 4.875161 4.644763 3.463964 2.149534 2.705851 19 S 5.013613 4.359254 3.232781 2.890484 3.880403 6 7 8 9 10 6 C 0.000000 7 H 4.925656 0.000000 8 H 2.180730 5.570504 0.000000 9 H 3.432850 3.719271 2.495352 0.000000 10 C 4.214602 1.083910 4.591017 2.660287 0.000000 11 C 3.695525 2.682004 5.314614 4.641290 2.882412 12 H 2.134627 4.923549 4.306825 5.002402 4.633406 13 H 1.090161 6.008928 2.463465 4.304887 5.303421 14 H 4.604037 2.111915 6.016181 4.940101 2.706253 15 O 4.783567 2.207080 5.468141 3.949319 2.077345 16 O 6.000322 3.692506 7.357379 6.298751 4.147243 17 H 4.860687 1.811255 4.774830 2.462661 1.083785 18 H 4.052074 3.710944 5.935010 5.590320 3.962611 19 S 4.804461 2.986361 5.992784 4.963336 3.102629 11 12 13 14 15 11 C 0.000000 12 H 2.663952 0.000000 13 H 4.592783 2.491508 0.000000 14 H 1.085067 3.700415 5.556083 0.000000 15 O 2.901340 4.785459 5.785534 2.876554 0.000000 16 O 2.942904 5.011018 6.850323 2.810068 2.598188 17 H 3.949635 5.576273 5.923585 3.734329 2.489542 18 H 1.082591 2.453211 4.770839 1.792934 3.730892 19 S 2.349683 4.210135 5.699778 2.522195 1.453916 16 17 18 19 16 O 0.000000 17 H 4.849454 0.000000 18 H 3.058762 5.024617 0.000000 19 S 1.427859 3.796252 2.811618 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 -3.010245 0.271934 -0.593520 2 6 0 -2.130067 1.197541 -0.143729 3 6 0 -0.885367 0.815405 0.513954 4 6 0 -0.584882 -0.606559 0.646563 5 6 0 -1.566082 -1.555249 0.124914 6 6 0 -2.718881 -1.139312 -0.451315 7 1 0 0.867073 1.592344 1.533898 8 1 0 -3.946938 0.553486 -1.069290 9 1 0 -2.327209 2.265085 -0.248504 10 6 0 0.042918 1.765506 0.851516 11 6 0 0.631266 -1.044744 1.105758 12 1 0 -1.337940 -2.614440 0.236896 13 1 0 -3.458103 -1.848518 -0.824182 14 1 0 1.246981 -0.469362 1.789280 15 8 0 1.459820 1.186763 -0.553051 16 8 0 3.254892 -0.651754 -0.168144 17 1 0 -0.066352 2.804994 0.564960 18 1 0 0.889141 -2.095989 1.125468 19 16 0 1.983981 -0.168425 -0.603989 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0109456 0.6908237 0.5919279 ********************************************************************** 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 -- -1.16876 -1.10166 -1.08058 -1.01844 -0.99242 Alpha occ. eigenvalues -- -0.90567 -0.84888 -0.77588 -0.74768 -0.71677 Alpha occ. eigenvalues -- -0.63684 -0.61352 -0.59374 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53151 -0.51862 -0.51311 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45780 -0.44368 -0.43621 -0.42763 Alpha occ. eigenvalues -- -0.40140 -0.38039 -0.34389 -0.31284 Alpha virt. eigenvalues -- -0.03880 -0.01314 0.02281 0.03065 0.04074 Alpha virt. eigenvalues -- 0.08867 0.10090 0.13865 0.14012 0.15607 Alpha virt. eigenvalues -- 0.16550 0.17960 0.18552 0.18988 0.20316 Alpha virt. eigenvalues -- 0.20571 0.20985 0.21089 0.21238 0.21971 Alpha virt. eigenvalues -- 0.22124 0.22270 0.23448 0.27919 0.28860 Alpha virt. eigenvalues -- 0.29450 0.29984 0.33105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221154 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069776 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142609 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795485 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259790 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055120 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 0.852396 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845518 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856683 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.089155 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.543449 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839415 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858730 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.821432 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638788 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633094 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852234 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823324 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 S 4.801847 Mulliken charges: 1 1 C -0.221154 2 C -0.069776 3 C -0.142609 4 C 0.204515 5 C -0.259790 6 C -0.055120 7 H 0.147604 8 H 0.154482 9 H 0.143317 10 C -0.089155 11 C -0.543449 12 H 0.160585 13 H 0.141270 14 H 0.178568 15 O -0.638788 16 O -0.633094 17 H 0.147766 18 H 0.176676 19 S 1.198153 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066672 2 C 0.073541 3 C -0.142609 4 C 0.204515 5 C -0.099205 6 C 0.086150 10 C 0.206215 11 C -0.188205 15 O -0.638788 16 O -0.633094 19 S 1.198153 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8188 Y= 0.5595 Z= -0.3822 Tot= 2.8991 N-N= 3.373102132170D+02 E-N=-6.031375104170D+02 KE=-3.430461786827D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FTS|RPM6|ZDO|C8H8O2S1|FP1615|22-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-10.2077575001,1.6866309627,3. 9880247931|C,-9.4643140434,2.347210677,3.0689494799|C,-8.5288826878,1. 6485846822,2.1944527272|C,-8.4356150786,0.1964085228,2.3055599992|C,-9 .2770851602,-0.4595448104,3.3038260109|C,-10.1068701834,0.2471010473,4 .1076281155|H,-7.0154258507,1.9336930185,0.6637253821|H,-10.8938048741 ,2.206408159,4.6530007656|H,-9.5316827521,3.4300664498,2.9576944251|C, -7.878209466,2.3211942233,1.1931671651|C,-7.7028838293,-0.547265378,1. 4156513889|H,-9.1937780494,-1.5424728929,3.3862950288|H,-10.7210517326 ,-0.2419172968,4.8639961336|H,-6.8346455225,-0.1578034814,0.8942561716 |O,-8.8913795061,1.4047614316,-0.3717605291|O,-8.187212943,-0.84106163 31,-1.4722182163|H,-8.0986355939,3.3555553156,0.9563139256|H,-7.699479 4216,-1.6295144218,1.4426541841|S,-8.9086328652,-0.0397270754,-0.53616 38112||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037277|RMSD=6.688e-00 9|RMSF=8.919e-006|Dipole=-0.4251406,0.5026972,0.931389|PG=C01 [X(C8H8O 2S1)]||@ SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 14:25:04 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_transitionstatePM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-10.2077575001,1.6866309627,3.9880247931 C,0,-9.4643140434,2.347210677,3.0689494799 C,0,-8.5288826878,1.6485846822,2.1944527272 C,0,-8.4356150786,0.1964085228,2.3055599992 C,0,-9.2770851602,-0.4595448104,3.3038260109 C,0,-10.1068701834,0.2471010473,4.1076281155 H,0,-7.0154258507,1.9336930185,0.6637253821 H,0,-10.8938048741,2.206408159,4.6530007656 H,0,-9.5316827521,3.4300664498,2.9576944251 C,0,-7.878209466,2.3211942233,1.1931671651 C,0,-7.7028838293,-0.547265378,1.4156513889 H,0,-9.1937780494,-1.5424728929,3.3862950288 H,0,-10.7210517326,-0.2419172968,4.8639961336 H,0,-6.8346455225,-0.1578034814,0.8942561716 O,0,-8.8913795061,1.4047614316,-0.3717605291 O,0,-8.187212943,-0.8410616331,-1.4722182163 H,0,-8.0986355939,3.3555553156,0.9563139256 H,0,-7.6994794216,-1.6295144218,1.4426541841 S,0,-8.9086328652,-0.0397270754,-0.5361638112 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4587 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3705 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4611 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3718 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0839 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.2071 calculate D2E/DX2 analytically ! ! R15 R(10,15) 2.0773 calculate D2E/DX2 analytically ! ! R16 R(10,17) 1.0838 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0851 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.0826 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4539 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1831 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8778 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.939 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6891 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3089 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9988 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.1578 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.49 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.9049 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5113 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.6125 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4938 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6101 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0014 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3787 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8244 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6457 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.5299 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 124.0082 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 95.8725 calculate D2E/DX2 analytically ! ! A21 A(3,10,17) 122.1062 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 113.3499 calculate D2E/DX2 analytically ! ! A23 A(15,10,17) 99.0448 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 122.9928 calculate D2E/DX2 analytically ! ! A25 A(4,11,18) 121.8324 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 111.6099 calculate D2E/DX2 analytically ! ! A27 A(7,15,19) 107.5319 calculate D2E/DX2 analytically ! ! A28 A(10,15,19) 121.9559 calculate D2E/DX2 analytically ! ! A29 A(15,19,16) 128.7342 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.161 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.5067 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.9513 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.3809 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2873 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7552 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.6047 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3528 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.7021 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 174.0976 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -178.9382 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.5427 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8342 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 172.0984 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -173.1968 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2641 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 165.2241 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -110.3596 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,17) -5.8167 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -22.5911 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 61.8252 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,17) 166.3681 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.547 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.4243 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -173.5627 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 7.56 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 28.4488 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,18) -174.6434 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -158.8265 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -1.9188 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1434 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.9008 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.9718 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.0724 calculate D2E/DX2 analytically ! ! D35 D(3,10,15,19) -56.5878 calculate D2E/DX2 analytically ! ! D36 D(17,10,15,19) 179.5365 calculate D2E/DX2 analytically ! ! D37 D(7,15,19,16) -76.3238 calculate D2E/DX2 analytically ! ! D38 D(10,15,19,16) -104.3338 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 -10.207758 1.686631 3.988025 2 6 0 -9.464314 2.347211 3.068949 3 6 0 -8.528883 1.648585 2.194453 4 6 0 -8.435615 0.196409 2.305560 5 6 0 -9.277085 -0.459545 3.303826 6 6 0 -10.106870 0.247101 4.107628 7 1 0 -7.015426 1.933693 0.663725 8 1 0 -10.893805 2.206408 4.653001 9 1 0 -9.531683 3.430066 2.957694 10 6 0 -7.878209 2.321194 1.193167 11 6 0 -7.702884 -0.547265 1.415651 12 1 0 -9.193778 -1.542473 3.386295 13 1 0 -10.721052 -0.241917 4.863996 14 1 0 -6.834646 -0.157803 0.894256 15 8 0 -8.891380 1.404761 -0.371761 16 8 0 -8.187213 -0.841062 -1.472218 17 1 0 -8.098636 3.355555 0.956314 18 1 0 -7.699479 -1.629514 1.442654 19 16 0 -8.908633 -0.039727 -0.536164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354169 0.000000 3 C 2.457024 1.458717 0.000000 4 C 2.862156 2.503385 1.459404 0.000000 5 C 2.437283 2.822782 2.496943 1.461123 0.000000 6 C 1.448009 2.429443 2.848586 2.458274 1.354249 7 H 4.615516 3.457333 2.171397 2.780416 4.220524 8 H 1.087668 2.138338 3.456658 3.948832 3.397258 9 H 2.135000 1.090639 2.182160 3.476088 3.913273 10 C 3.693331 2.456616 1.370530 2.462282 3.760883 11 C 4.228687 3.770149 2.471955 1.371818 2.459880 12 H 3.437637 3.911973 3.470652 2.183233 1.089254 13 H 2.179471 3.391927 3.937774 3.458460 2.136945 14 H 4.934696 4.233148 2.797139 2.163411 3.444211 15 O 4.562897 3.613163 2.603134 2.972521 4.139365 16 O 6.347132 5.693705 4.445172 3.925513 4.913652 17 H 4.052774 2.710178 2.152173 3.451699 4.631905 18 H 4.875161 4.644763 3.463964 2.149534 2.705851 19 S 5.013613 4.359254 3.232781 2.890484 3.880403 6 7 8 9 10 6 C 0.000000 7 H 4.925656 0.000000 8 H 2.180730 5.570504 0.000000 9 H 3.432850 3.719271 2.495352 0.000000 10 C 4.214602 1.083910 4.591017 2.660287 0.000000 11 C 3.695525 2.682004 5.314614 4.641290 2.882412 12 H 2.134627 4.923549 4.306825 5.002402 4.633406 13 H 1.090161 6.008928 2.463465 4.304887 5.303421 14 H 4.604037 2.111915 6.016181 4.940101 2.706253 15 O 4.783567 2.207080 5.468141 3.949319 2.077345 16 O 6.000322 3.692506 7.357379 6.298751 4.147243 17 H 4.860687 1.811255 4.774830 2.462661 1.083785 18 H 4.052074 3.710944 5.935010 5.590320 3.962611 19 S 4.804461 2.986361 5.992784 4.963336 3.102629 11 12 13 14 15 11 C 0.000000 12 H 2.663952 0.000000 13 H 4.592783 2.491508 0.000000 14 H 1.085067 3.700415 5.556083 0.000000 15 O 2.901340 4.785459 5.785534 2.876554 0.000000 16 O 2.942904 5.011018 6.850323 2.810068 2.598188 17 H 3.949635 5.576273 5.923585 3.734329 2.489542 18 H 1.082591 2.453211 4.770839 1.792934 3.730892 19 S 2.349683 4.210135 5.699778 2.522195 1.453916 16 17 18 19 16 O 0.000000 17 H 4.849454 0.000000 18 H 3.058762 5.024617 0.000000 19 S 1.427859 3.796252 2.811618 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 -3.010245 0.271934 -0.593520 2 6 0 -2.130067 1.197541 -0.143729 3 6 0 -0.885367 0.815405 0.513954 4 6 0 -0.584882 -0.606559 0.646563 5 6 0 -1.566082 -1.555249 0.124914 6 6 0 -2.718881 -1.139312 -0.451315 7 1 0 0.867073 1.592344 1.533898 8 1 0 -3.946938 0.553486 -1.069290 9 1 0 -2.327209 2.265085 -0.248504 10 6 0 0.042918 1.765506 0.851516 11 6 0 0.631266 -1.044744 1.105758 12 1 0 -1.337940 -2.614440 0.236896 13 1 0 -3.458103 -1.848518 -0.824182 14 1 0 1.246981 -0.469362 1.789280 15 8 0 1.459820 1.186763 -0.553051 16 8 0 3.254892 -0.651754 -0.168144 17 1 0 -0.066352 2.804994 0.564960 18 1 0 0.889141 -2.095989 1.125468 19 16 0 1.983981 -0.168425 -0.603989 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0109456 0.6908237 0.5919279 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3102132170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_transitionstatePM6.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) = -0.372773611383E-02 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.64D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.49D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.20D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.55D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.13 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 -- -1.16876 -1.10166 -1.08058 -1.01844 -0.99242 Alpha occ. eigenvalues -- -0.90567 -0.84888 -0.77588 -0.74768 -0.71677 Alpha occ. eigenvalues -- -0.63684 -0.61352 -0.59374 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53151 -0.51862 -0.51311 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45780 -0.44368 -0.43621 -0.42763 Alpha occ. eigenvalues -- -0.40140 -0.38039 -0.34389 -0.31284 Alpha virt. eigenvalues -- -0.03880 -0.01314 0.02281 0.03065 0.04074 Alpha virt. eigenvalues -- 0.08867 0.10090 0.13865 0.14012 0.15607 Alpha virt. eigenvalues -- 0.16550 0.17960 0.18552 0.18988 0.20316 Alpha virt. eigenvalues -- 0.20571 0.20985 0.21089 0.21238 0.21971 Alpha virt. eigenvalues -- 0.22124 0.22270 0.23448 0.27919 0.28860 Alpha virt. eigenvalues -- 0.29450 0.29984 0.33105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221154 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069776 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142609 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795484 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259790 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055120 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 0.852396 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845518 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856683 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.089155 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.543449 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839415 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858730 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.821432 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638788 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633094 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852234 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823324 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 S 4.801847 Mulliken charges: 1 1 C -0.221154 2 C -0.069776 3 C -0.142609 4 C 0.204516 5 C -0.259790 6 C -0.055120 7 H 0.147604 8 H 0.154482 9 H 0.143317 10 C -0.089155 11 C -0.543449 12 H 0.160585 13 H 0.141270 14 H 0.178568 15 O -0.638788 16 O -0.633094 17 H 0.147766 18 H 0.176676 19 S 1.198153 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066672 2 C 0.073541 3 C -0.142609 4 C 0.204516 5 C -0.099205 6 C 0.086150 10 C 0.206215 11 C -0.188205 15 O -0.638788 16 O -0.633094 19 S 1.198153 APT charges: 1 1 C -0.438981 2 C 0.039242 3 C -0.430260 4 C 0.488905 5 C -0.407744 6 C 0.118520 7 H 0.129459 8 H 0.200993 9 H 0.161244 10 C 0.039416 11 C -0.885500 12 H 0.183930 13 H 0.172887 14 H 0.186805 15 O -0.536527 16 O -0.835739 17 H 0.185738 18 H 0.227707 19 S 1.399889 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.237988 2 C 0.200486 3 C -0.430260 4 C 0.488905 5 C -0.223814 6 C 0.291406 10 C 0.354613 11 C -0.470989 15 O -0.536527 16 O -0.835739 19 S 1.399889 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8188 Y= 0.5595 Z= -0.3822 Tot= 2.8991 N-N= 3.373102132170D+02 E-N=-6.031375104228D+02 KE=-3.430461786568D+01 Exact polarizability: 159.929 -11.116 117.261 17.472 0.058 47.194 Approx polarizability: 127.222 -14.940 106.605 18.820 -1.825 37.930 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 --- -351.3175 -1.1045 -0.4239 -0.0578 0.5147 0.8883 Low frequencies --- 1.5833 66.1079 95.9599 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2744767 37.3675767 41.2991076 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 -- -351.3175 66.1079 95.9599 Red. masses -- 7.2567 7.5121 5.8439 Frc consts -- 0.5277 0.0193 0.0317 IR Inten -- 33.3092 3.0292 0.9169 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.16 0.06 0.21 0.11 0.02 -0.03 2 6 0.05 -0.01 0.01 -0.10 0.03 0.16 -0.01 0.03 0.17 3 6 0.02 -0.06 -0.06 -0.01 -0.01 -0.03 0.02 0.04 0.13 4 6 0.00 0.02 -0.06 -0.01 -0.03 -0.12 0.06 0.05 0.09 5 6 0.02 0.02 0.02 -0.04 0.01 -0.14 0.18 0.04 -0.12 6 6 -0.01 0.02 0.01 -0.11 0.05 0.03 0.22 0.02 -0.22 7 1 -0.02 -0.04 0.14 0.12 -0.06 -0.21 0.12 0.07 -0.06 8 1 0.00 0.03 0.05 -0.23 0.09 0.38 0.11 0.00 -0.04 9 1 0.05 -0.01 0.02 -0.12 0.04 0.27 -0.11 0.03 0.33 10 6 0.31 -0.10 -0.29 0.03 -0.04 -0.10 0.04 0.05 0.03 11 6 0.20 0.08 -0.27 -0.02 -0.07 -0.13 0.04 0.07 0.15 12 1 0.00 0.02 0.03 0.00 0.01 -0.29 0.24 0.04 -0.21 13 1 0.00 0.00 0.03 -0.14 0.08 0.04 0.34 0.01 -0.43 14 1 -0.04 -0.06 0.07 -0.03 -0.11 -0.08 0.01 0.09 0.17 15 8 -0.23 0.06 0.24 -0.04 -0.11 -0.24 -0.18 -0.11 -0.17 16 8 -0.02 0.05 0.02 0.12 0.22 0.34 -0.09 0.04 0.03 17 1 0.39 -0.14 -0.47 0.01 -0.03 -0.07 0.01 0.05 0.02 18 1 0.14 0.06 -0.26 -0.04 -0.07 -0.18 0.06 0.07 0.18 19 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 -0.13 -0.10 0.00 4 5 6 A A A Frequencies -- 107.7409 158.2551 218.2120 Red. masses -- 5.0040 13.1278 5.5444 Frc consts -- 0.0342 0.1937 0.1555 IR Inten -- 3.9448 6.9504 38.7652 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.07 -0.16 0.09 -0.05 0.04 -0.03 0.02 0.10 2 6 0.17 0.01 -0.11 0.11 -0.04 -0.02 0.06 -0.03 0.03 3 6 0.06 -0.06 0.06 0.11 -0.03 -0.01 0.09 -0.09 -0.07 4 6 -0.03 -0.08 0.08 0.10 -0.04 -0.05 -0.05 -0.10 0.06 5 6 -0.13 -0.02 0.16 0.07 -0.05 0.03 -0.03 -0.05 -0.09 6 6 -0.04 0.05 0.04 0.05 -0.05 0.08 -0.02 0.01 -0.06 7 1 0.06 -0.16 0.12 0.11 -0.06 0.00 0.12 -0.06 -0.13 8 1 0.24 0.12 -0.33 0.08 -0.04 0.04 -0.08 0.08 0.25 9 1 0.29 0.02 -0.22 0.12 -0.04 -0.06 0.09 -0.02 0.07 10 6 0.07 -0.10 0.12 0.07 -0.03 0.05 0.18 -0.11 -0.22 11 6 -0.03 -0.14 0.02 0.11 -0.04 -0.13 -0.18 -0.13 0.32 12 1 -0.27 -0.04 0.32 0.07 -0.05 0.05 -0.02 -0.06 -0.21 13 1 -0.11 0.09 0.08 0.00 -0.04 0.16 -0.01 0.05 -0.16 14 1 0.06 -0.17 -0.05 0.17 -0.08 -0.15 -0.15 -0.08 0.22 15 8 -0.16 -0.04 -0.10 0.12 0.22 -0.12 0.04 0.13 -0.09 16 8 0.03 0.25 0.04 -0.47 -0.23 0.49 -0.04 0.00 -0.08 17 1 0.11 -0.09 0.17 0.04 -0.01 0.14 0.22 -0.13 -0.33 18 1 -0.07 -0.15 -0.02 0.16 -0.04 -0.20 -0.18 -0.13 0.37 19 16 -0.03 0.01 -0.06 -0.11 0.14 -0.18 -0.01 0.13 0.06 7 8 9 A A A Frequencies -- 239.2580 291.7811 303.8882 Red. masses -- 3.7025 10.5410 10.9254 Frc consts -- 0.1249 0.5287 0.5944 IR Inten -- 8.3086 42.1591 109.5847 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.12 -0.05 -0.02 0.06 0.04 -0.02 -0.04 2 6 -0.12 -0.01 0.19 -0.03 0.00 -0.01 -0.01 -0.03 0.07 3 6 -0.08 -0.01 0.12 -0.01 0.02 -0.06 0.04 -0.01 0.02 4 6 -0.09 0.00 0.13 -0.05 0.02 0.06 0.01 -0.03 -0.03 5 6 -0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 -0.02 0.05 6 6 0.04 -0.01 -0.15 0.03 -0.01 -0.06 -0.01 -0.02 -0.01 7 1 0.06 0.05 -0.14 -0.05 -0.10 0.09 0.14 0.13 -0.24 8 1 0.10 0.00 -0.25 -0.12 -0.03 0.18 0.08 0.00 -0.11 9 1 -0.24 -0.01 0.42 -0.07 0.00 0.03 -0.05 -0.03 0.16 10 6 0.03 -0.02 -0.14 0.07 -0.05 -0.06 -0.05 0.07 -0.01 11 6 0.00 0.00 -0.08 -0.09 0.06 0.19 0.05 -0.12 -0.18 12 1 -0.22 0.00 0.38 0.04 0.00 -0.05 -0.10 -0.03 0.16 13 1 0.13 -0.01 -0.33 0.10 -0.02 -0.19 -0.02 -0.02 0.00 14 1 0.06 -0.04 -0.11 -0.02 0.23 -0.03 0.02 -0.30 0.02 15 8 0.05 0.03 -0.01 0.26 0.00 0.39 0.47 0.19 -0.20 16 8 0.02 -0.06 0.02 0.00 0.31 0.11 0.01 0.23 -0.09 17 1 0.06 -0.05 -0.28 0.23 -0.06 -0.18 -0.19 0.07 0.04 18 1 0.00 0.00 -0.16 -0.11 0.08 0.43 -0.03 -0.15 -0.34 19 16 0.08 0.04 -0.04 -0.08 -0.16 -0.30 -0.25 -0.13 0.20 10 11 12 A A A Frequencies -- 348.0190 419.6295 436.5625 Red. masses -- 2.7368 2.6535 2.5810 Frc consts -- 0.1953 0.2753 0.2898 IR Inten -- 15.5282 4.4412 8.3325 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.03 -0.03 -0.10 0.08 -0.07 0.05 0.12 2 6 0.04 -0.01 0.00 -0.04 0.01 -0.08 0.06 0.01 -0.05 3 6 0.06 0.02 0.02 0.00 0.15 -0.06 0.08 -0.07 -0.14 4 6 0.05 0.01 0.04 -0.06 0.15 0.03 0.03 -0.07 0.01 5 6 0.03 0.03 0.00 0.03 0.04 0.07 -0.08 -0.02 0.13 6 6 0.03 0.01 0.01 0.07 -0.09 -0.06 0.08 0.05 -0.15 7 1 -0.06 0.48 -0.10 0.04 -0.28 0.13 -0.11 0.08 0.06 8 1 0.01 0.01 0.05 -0.14 -0.16 0.24 -0.24 0.07 0.47 9 1 0.05 -0.01 -0.03 -0.13 -0.02 -0.16 0.08 0.02 0.02 10 6 -0.10 0.21 -0.11 0.13 -0.01 0.09 -0.09 0.01 0.03 11 6 -0.03 -0.24 -0.01 -0.11 -0.08 -0.06 0.08 0.03 -0.02 12 1 0.04 0.03 -0.03 0.12 0.06 0.14 -0.23 -0.04 0.29 13 1 0.04 0.00 0.00 0.20 -0.14 -0.22 0.21 0.07 -0.48 14 1 0.14 -0.46 0.00 0.06 -0.31 -0.04 0.08 0.16 -0.11 15 8 -0.05 -0.04 0.09 -0.01 0.00 -0.03 -0.02 -0.01 0.00 16 8 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 17 1 -0.29 0.14 -0.30 0.36 0.04 0.22 -0.20 0.02 0.09 18 1 -0.21 -0.29 -0.20 -0.34 -0.14 -0.22 0.13 0.04 0.13 19 16 0.00 0.01 -0.02 0.00 0.01 0.01 -0.01 0.00 0.01 13 14 15 A A A Frequencies -- 448.2439 489.3716 558.2069 Red. masses -- 2.8227 4.8025 6.7803 Frc consts -- 0.3342 0.6776 1.2448 IR Inten -- 7.6209 0.5042 1.3787 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.08 -0.17 0.08 -0.11 0.24 0.08 0.12 2 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 -0.03 0.35 -0.02 3 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 -0.16 -0.02 -0.06 4 6 -0.09 -0.02 0.22 0.18 0.02 0.08 -0.15 -0.05 -0.05 5 6 0.02 0.02 -0.06 0.13 0.14 0.06 0.12 -0.33 0.05 6 6 0.00 0.02 -0.02 0.12 0.16 0.08 0.25 0.04 0.13 7 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 -0.14 -0.10 -0.08 8 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 0.18 -0.17 0.07 9 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 -0.01 0.33 -0.05 10 6 -0.03 -0.03 -0.02 -0.07 -0.20 -0.04 -0.12 -0.08 -0.09 11 6 0.05 0.04 -0.07 0.14 -0.15 0.09 -0.15 0.00 -0.09 12 1 0.16 0.01 -0.39 0.03 0.11 0.03 0.13 -0.31 0.00 13 1 0.11 0.02 -0.24 0.18 0.03 0.17 0.10 0.22 0.05 14 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 -0.15 0.01 -0.10 15 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 -0.01 0.01 16 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 17 1 0.05 -0.09 -0.29 0.11 -0.16 0.06 -0.07 -0.09 -0.12 18 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 -0.13 0.00 -0.11 19 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 16 17 18 A A A Frequencies -- 707.5742 712.6583 747.3372 Red. masses -- 1.4256 1.7199 1.1262 Frc consts -- 0.4205 0.5147 0.3706 IR Inten -- 21.3695 0.7395 7.5128 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.04 0.01 0.00 -0.03 0.01 0.00 -0.01 2 6 0.01 0.00 0.02 -0.02 0.00 0.03 0.01 0.00 -0.01 3 6 0.05 -0.01 -0.11 0.07 0.00 -0.13 0.02 -0.01 -0.05 4 6 -0.05 -0.01 0.10 -0.07 -0.01 0.16 -0.03 0.00 0.05 5 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 6 6 -0.02 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 -0.01 7 1 -0.40 0.08 0.52 0.20 -0.09 -0.27 0.13 -0.04 -0.18 8 1 -0.02 0.01 0.08 0.10 0.00 -0.21 -0.05 0.01 0.10 9 1 -0.17 0.00 0.37 -0.04 0.00 0.09 -0.05 0.00 0.10 10 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 -0.01 11 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 0.04 0.04 12 1 0.05 -0.01 -0.12 0.23 -0.01 -0.49 -0.04 -0.01 0.08 13 1 -0.08 0.01 0.14 0.06 0.01 -0.13 -0.05 0.00 0.09 14 1 0.02 -0.03 0.01 0.23 0.07 -0.29 -0.29 -0.19 0.47 15 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 -0.01 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.31 -0.08 -0.43 -0.23 0.11 0.45 -0.15 0.05 0.24 18 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 0.28 0.09 -0.62 19 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 19 20 21 A A A Frequencies -- 813.7635 822.3761 855.4636 Red. masses -- 1.2858 5.2254 2.8851 Frc consts -- 0.5017 2.0821 1.2440 IR Inten -- 51.6789 5.4003 28.4984 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.07 0.29 -0.09 0.12 0.05 -0.01 0.02 2 6 -0.03 0.02 0.06 0.03 0.22 -0.01 0.11 -0.10 0.05 3 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 -0.01 -0.13 -0.02 4 6 0.03 0.00 -0.05 0.09 0.04 0.07 -0.07 0.11 -0.04 5 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 0.06 0.14 0.04 6 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 0.04 0.04 0.02 7 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 -0.13 0.14 0.11 8 1 0.30 0.00 -0.53 0.19 0.03 0.31 0.08 0.11 0.05 9 1 0.14 0.01 -0.29 -0.14 0.17 0.01 0.18 -0.08 0.14 10 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 -0.07 -0.12 -0.01 11 6 0.01 -0.01 0.03 0.14 -0.01 0.06 -0.11 0.09 -0.04 12 1 0.11 0.01 -0.21 0.00 0.21 0.10 0.17 0.16 0.04 13 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 0.12 -0.05 0.04 14 1 -0.15 -0.08 0.23 0.34 -0.16 -0.01 -0.10 -0.18 0.15 15 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.12 -0.02 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.04 0.02 17 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 -0.50 -0.13 0.03 18 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 -0.56 -0.04 0.05 19 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 22 23 24 A A A Frequencies -- 893.4085 897.8378 945.4900 Red. masses -- 4.4305 1.6036 1.5382 Frc consts -- 2.0835 0.7616 0.8102 IR Inten -- 83.9964 16.6270 6.3005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.07 0.04 0.00 -0.06 -0.04 0.02 0.00 2 6 -0.06 0.09 -0.07 0.04 0.00 -0.07 -0.03 0.04 -0.05 3 6 -0.04 0.06 0.05 -0.03 0.00 0.06 0.02 0.00 0.01 4 6 0.02 -0.05 0.00 0.04 0.01 -0.08 0.03 0.02 -0.02 5 6 -0.06 -0.12 0.03 -0.04 0.04 0.11 -0.02 -0.10 -0.03 6 6 -0.04 -0.01 0.00 -0.03 0.00 0.07 -0.03 -0.02 0.01 7 1 -0.05 0.10 0.16 0.08 0.04 -0.08 0.17 0.38 -0.02 8 1 -0.21 -0.10 0.26 -0.16 -0.01 0.32 0.00 -0.03 -0.11 9 1 -0.25 0.07 0.10 -0.22 0.00 0.42 -0.10 0.04 0.12 10 6 0.06 0.11 0.02 0.00 -0.03 0.00 0.06 -0.04 0.06 11 6 0.10 -0.07 0.04 -0.02 -0.01 0.00 0.05 0.11 0.05 12 1 0.03 -0.13 -0.33 0.31 0.04 -0.53 -0.08 -0.09 0.02 13 1 -0.08 0.06 -0.08 0.20 -0.03 -0.33 -0.02 0.06 -0.18 14 1 -0.14 -0.12 0.31 -0.15 0.07 0.06 0.46 -0.40 0.05 15 8 -0.10 0.29 -0.03 0.02 -0.05 0.01 0.01 -0.02 0.00 16 8 0.19 -0.09 0.06 -0.04 0.02 -0.01 -0.01 0.01 0.00 17 1 -0.06 0.17 0.30 -0.03 -0.06 -0.10 -0.23 -0.12 -0.20 18 1 0.03 -0.09 0.35 0.10 0.02 -0.02 -0.42 -0.05 -0.18 19 16 -0.01 -0.09 -0.05 0.00 0.02 0.01 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 955.6379 962.5783 985.6912 Red. masses -- 1.5447 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0105 1.4684 3.7716 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 0.06 0.00 -0.12 2 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 -0.04 0.01 0.07 3 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 0.01 0.00 -0.02 4 6 -0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 0.02 5 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 0.05 0.01 -0.09 6 6 0.00 -0.02 0.01 -0.03 0.02 0.07 -0.07 0.00 0.14 7 1 0.21 0.45 -0.03 -0.08 -0.31 -0.06 0.01 0.05 0.02 8 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 -0.23 -0.02 0.43 9 1 -0.21 0.06 0.16 -0.23 -0.03 0.55 0.13 0.01 -0.27 10 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 0.01 -0.01 0.01 11 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 -0.01 0.00 12 1 -0.04 0.08 0.23 -0.20 -0.02 0.32 -0.18 0.01 0.38 13 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 0.30 -0.01 -0.57 14 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 0.01 0.05 -0.07 15 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 16 8 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 17 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 -0.04 -0.01 -0.01 18 1 0.31 0.04 0.12 -0.04 -0.01 0.00 0.06 0.01 -0.02 19 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1040.4987 1058.0245 1106.3660 Red. masses -- 1.3832 1.2672 1.7930 Frc consts -- 0.8823 0.8358 1.2931 IR Inten -- 122.6515 19.8277 4.0102 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 0.00 -0.10 0.13 -0.05 2 6 0.01 -0.01 0.01 -0.01 0.02 -0.01 0.01 0.06 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 0.04 0.02 -0.03 0.01 4 6 0.02 0.00 -0.04 0.00 0.00 -0.01 0.01 0.04 0.01 5 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.03 -0.06 0.01 6 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 -0.16 -0.02 7 1 0.07 -0.02 -0.10 -0.43 0.16 0.56 -0.02 -0.05 -0.01 8 1 0.01 0.02 0.00 -0.01 -0.04 -0.02 -0.04 0.34 -0.02 9 1 0.04 -0.01 -0.01 -0.03 0.01 0.02 0.49 0.18 0.27 10 6 -0.01 -0.02 0.01 0.08 -0.01 -0.09 -0.01 0.01 -0.01 11 6 -0.08 -0.01 0.09 -0.02 -0.01 0.03 0.00 -0.02 -0.01 12 1 0.07 0.02 -0.07 0.01 0.00 0.01 0.53 0.07 0.28 13 1 0.01 -0.02 0.03 0.00 -0.01 0.00 0.07 -0.29 0.03 14 1 0.43 0.20 -0.55 0.11 0.06 -0.15 -0.06 0.02 0.02 15 8 -0.03 0.05 0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 16 8 0.07 -0.03 0.02 -0.04 0.02 -0.01 0.01 0.00 0.00 17 1 0.06 -0.04 -0.11 -0.38 0.10 0.47 0.05 0.02 0.02 18 1 0.31 0.08 -0.54 0.11 0.02 -0.13 0.05 0.00 0.05 19 16 -0.03 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1166.9211 1178.5641 1194.4462 Red. masses -- 1.3699 11.5595 1.0587 Frc consts -- 1.0991 9.4601 0.8900 IR Inten -- 11.9808 266.7280 1.8180 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.01 0.00 -0.04 0.00 0.01 0.01 0.01 3 6 -0.05 0.06 -0.04 0.00 0.04 0.01 -0.03 0.03 -0.01 4 6 0.02 0.08 0.02 0.01 0.02 0.01 -0.01 -0.04 -0.01 5 6 0.01 -0.07 0.00 0.00 -0.01 0.00 0.02 0.00 0.01 6 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.02 0.05 -0.01 -0.19 0.09 0.24 0.00 0.04 0.01 8 1 0.13 0.53 0.07 0.05 0.21 0.02 0.15 0.63 0.08 9 1 -0.28 -0.13 -0.15 -0.18 -0.07 -0.10 -0.27 -0.05 -0.14 10 6 0.00 -0.05 0.01 0.04 -0.05 -0.06 0.01 0.00 0.00 11 6 0.01 -0.05 0.00 0.01 0.00 -0.04 0.00 0.01 0.00 12 1 0.29 0.02 0.15 0.11 0.02 0.06 -0.24 -0.08 -0.12 13 1 -0.34 0.45 -0.17 -0.13 0.19 -0.07 0.36 -0.48 0.18 14 1 -0.04 0.05 -0.01 -0.11 -0.12 0.20 0.03 -0.03 0.01 15 8 0.00 0.01 0.00 0.11 -0.30 -0.01 0.00 0.00 0.00 16 8 -0.02 0.01 -0.01 0.47 -0.18 0.16 0.00 0.00 0.00 17 1 -0.16 -0.07 -0.08 -0.18 -0.02 0.14 -0.03 0.00 -0.01 18 1 0.18 0.01 0.07 0.03 0.01 0.25 -0.02 -0.01 0.00 19 16 0.01 -0.01 0.00 -0.29 0.24 -0.07 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1271.4412 1301.9499 1322.5800 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1462 1.2397 IR Inten -- 1.0075 27.1028 23.0279 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.01 0.00 -0.01 0.01 -0.06 0.01 2 6 0.00 0.03 0.00 -0.03 0.03 -0.02 -0.04 0.00 -0.02 3 6 0.06 -0.07 0.04 0.03 -0.04 0.02 -0.04 -0.03 -0.02 4 6 -0.04 -0.10 -0.03 0.05 -0.03 0.02 -0.03 -0.06 -0.02 5 6 -0.01 0.03 -0.01 0.03 0.02 0.01 0.02 0.04 0.01 6 6 -0.01 0.03 0.00 0.00 -0.04 0.00 0.02 0.02 0.01 7 1 -0.01 -0.08 -0.01 0.01 0.09 0.01 0.12 0.61 -0.01 8 1 -0.03 -0.08 -0.02 0.02 0.16 0.01 0.08 0.23 0.04 9 1 -0.57 -0.11 -0.29 -0.12 0.00 -0.06 0.21 0.05 0.11 10 6 -0.01 0.03 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 11 6 -0.01 0.03 0.00 0.03 0.00 0.01 -0.02 0.02 0.00 12 1 0.60 0.19 0.30 -0.06 -0.01 -0.03 0.07 0.05 0.04 13 1 0.05 -0.05 0.03 -0.13 0.15 -0.07 -0.08 0.14 -0.04 14 1 0.11 -0.13 0.01 -0.33 0.51 -0.10 0.11 -0.16 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.10 0.04 0.03 0.15 0.04 0.09 0.52 0.14 0.33 18 1 -0.05 0.01 0.00 -0.57 -0.16 -0.36 0.10 0.04 0.07 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.6648 1382.1767 1448.0696 Red. masses -- 1.9047 1.9544 6.5206 Frc consts -- 2.0747 2.1999 8.0559 IR Inten -- 7.2037 14.5124 16.7367 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.01 -0.04 0.14 -0.02 -0.07 0.18 -0.03 2 6 0.10 -0.06 0.05 0.05 0.02 0.03 0.22 -0.06 0.12 3 6 -0.08 0.06 -0.05 0.07 -0.07 0.03 -0.25 0.28 -0.12 4 6 0.04 0.09 0.03 0.04 0.09 0.02 -0.11 -0.35 -0.06 5 6 -0.08 -0.09 -0.04 0.06 0.01 0.03 0.18 0.15 0.09 6 6 -0.04 0.07 -0.02 0.01 -0.14 0.01 0.00 -0.19 0.00 7 1 0.06 0.45 -0.02 -0.01 0.20 -0.02 0.02 0.12 0.02 8 1 -0.08 -0.42 -0.04 -0.09 -0.15 -0.05 -0.15 -0.39 -0.08 9 1 -0.13 -0.09 -0.06 -0.48 -0.10 -0.25 -0.02 -0.05 -0.02 10 6 -0.04 -0.07 -0.01 -0.06 -0.05 -0.03 0.05 -0.01 0.02 11 6 0.06 -0.04 0.02 -0.08 0.02 -0.04 0.05 0.02 0.03 12 1 0.21 0.01 0.11 -0.45 -0.13 -0.22 -0.07 0.02 -0.04 13 1 0.28 -0.36 0.14 -0.14 0.09 -0.07 -0.29 0.25 -0.14 14 1 -0.13 0.23 -0.02 0.04 -0.17 0.03 0.06 -0.04 0.00 15 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.27 0.03 0.20 0.29 0.03 0.17 -0.22 -0.02 -0.09 18 1 -0.11 -0.07 -0.09 0.24 0.10 0.15 -0.22 -0.09 -0.10 19 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1572.7918 1651.1348 1658.8575 Red. masses -- 8.3379 9.6262 9.8552 Frc consts -- 12.1520 15.4622 15.9784 IR Inten -- 140.3048 98.4383 18.1440 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 2 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 3 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 4 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 5 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 6 6 0.10 -0.04 0.05 -0.04 0.00 -0.02 0.35 -0.24 0.17 7 1 -0.22 0.06 0.04 0.19 -0.07 0.08 0.06 -0.02 0.03 8 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 9 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 10 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 11 6 -0.20 0.14 -0.14 -0.32 0.12 -0.14 0.18 -0.06 0.08 12 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.04 13 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 14 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 15 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 18 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 19 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1734.2939 2707.7863 2709.9348 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0375 4.7356 4.7332 IR Inten -- 48.6876 34.7520 63.6724 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.01 0.59 -0.08 0.49 0.08 -0.01 0.07 8 1 0.09 -0.25 0.04 0.01 0.00 0.01 0.00 0.00 0.00 9 1 0.11 -0.14 0.05 -0.01 0.05 0.00 0.00 0.00 0.00 10 6 -0.01 -0.02 -0.01 -0.05 0.05 -0.05 -0.01 0.01 -0.01 11 6 0.02 -0.01 0.01 0.00 0.01 0.01 -0.03 -0.07 -0.04 12 1 -0.04 -0.18 -0.02 0.00 0.01 0.00 0.01 -0.05 0.01 13 1 0.02 -0.27 0.01 0.00 0.00 0.00 0.01 0.01 0.01 14 1 0.02 -0.01 -0.01 -0.07 -0.06 -0.07 0.49 0.40 0.53 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 -0.02 0.00 0.03 -0.59 0.14 0.00 -0.09 0.02 18 1 0.00 -0.02 0.00 0.02 -0.08 0.00 -0.16 0.52 -0.03 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2743.8994 2746.8389 2756.4975 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7558 4.7993 IR Inten -- 62.6036 50.1654 71.7972 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 2 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 6 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 7 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 8 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 9 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 12 1 -0.07 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 13 1 -0.35 -0.33 -0.17 0.46 0.43 0.23 0.25 0.23 0.12 14 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 18 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 19 16 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 -- 2761.2169 2765.5673 2776.0091 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7462 4.8426 4.7895 IR Inten -- 225.1340 209.4420 112.0049 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.05 0.01 -0.03 0.01 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 6 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 0.01 0.01 0.00 7 1 0.44 -0.10 0.37 -0.13 0.03 -0.11 0.10 -0.02 0.09 8 1 0.18 -0.05 0.09 0.65 -0.19 0.33 -0.11 0.03 -0.05 9 1 0.01 -0.04 0.00 0.05 -0.30 0.03 -0.01 0.08 -0.01 10 6 -0.03 -0.05 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 11 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.04 0.04 -0.03 12 1 -0.04 0.19 -0.02 -0.05 0.25 -0.03 0.04 -0.17 0.02 13 1 0.13 0.13 0.07 0.22 0.21 0.11 -0.08 -0.08 -0.04 14 1 -0.03 -0.03 -0.04 0.09 0.09 0.10 0.29 0.28 0.33 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.07 0.69 -0.19 0.02 -0.21 0.06 -0.02 0.17 -0.05 18 1 -0.03 0.11 0.00 0.06 -0.23 0.00 0.19 -0.76 0.01 19 16 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 16 and mass 31.97207 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.459002612.448143048.92077 X 0.99981 0.00228 0.01923 Y -0.00237 0.99999 0.00490 Z -0.01922 -0.00494 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09651 0.03315 0.02841 Rotational constants (GHZ): 2.01095 0.69082 0.59193 1 imaginary frequencies ignored. Zero-point vibrational energy 346298.5 (Joules/Mol) 82.76732 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.11 138.06 155.01 227.69 313.96 (Kelvin) 344.24 419.81 437.23 500.72 603.75 628.12 644.92 704.10 803.13 1018.04 1025.36 1075.25 1170.82 1183.21 1230.82 1285.41 1291.79 1360.35 1374.95 1384.93 1418.19 1497.04 1522.26 1591.81 1678.94 1695.69 1718.54 1829.32 1873.21 1902.90 1956.25 1988.64 2083.45 2262.89 2375.61 2386.72 2495.26 3895.90 3898.99 3947.85 3952.08 3965.98 3972.77 3979.03 3994.05 Zero-point correction= 0.131898 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095803 Sum of electronic and zero-point Energies= 0.128170 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092075 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.224 99.483 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.263 27.871 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.535 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.571 Vibration 5 0.646 1.813 1.974 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.464 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.859007D-44 -44.066003 -101.465723 Total V=0 0.400675D+17 16.602792 38.229341 Vib (Bot) 0.104841D-57 -57.979468 -133.502659 Vib (Bot) 1 0.312139D+01 0.494349 1.138280 Vib (Bot) 2 0.214032D+01 0.330479 0.760956 Vib (Bot) 3 0.190187D+01 0.279181 0.642838 Vib (Bot) 4 0.127815D+01 0.106581 0.245413 Vib (Bot) 5 0.907152D+00 -0.042320 -0.097445 Vib (Bot) 6 0.819814D+00 -0.086285 -0.198678 Vib (Bot) 7 0.654762D+00 -0.183917 -0.423484 Vib (Bot) 8 0.624435D+00 -0.204512 -0.470907 Vib (Bot) 9 0.530822D+00 -0.275051 -0.633328 Vib (Bot) 10 0.418558D+00 -0.378245 -0.870941 Vib (Bot) 11 0.397064D+00 -0.401140 -0.923658 Vib (Bot) 12 0.383121D+00 -0.416664 -0.959405 Vib (Bot) 13 0.339000D+00 -0.469801 -1.081756 Vib (Bot) 14 0.278918D+00 -0.554524 -1.276839 Vib (V=0) 0.489021D+03 2.689327 6.192405 Vib (V=0) 1 0.366119D+01 0.563622 1.297787 Vib (V=0) 2 0.269795D+01 0.431033 0.992491 Vib (V=0) 3 0.246650D+01 0.392081 0.902799 Vib (V=0) 4 0.187247D+01 0.272414 0.627256 Vib (V=0) 5 0.153582D+01 0.186341 0.429065 Vib (V=0) 6 0.146026D+01 0.164430 0.378613 Vib (V=0) 7 0.132384D+01 0.121836 0.280537 Vib (V=0) 8 0.129995D+01 0.113927 0.262326 Vib (V=0) 9 0.122923D+01 0.089632 0.206386 Vib (V=0) 10 0.115207D+01 0.061477 0.141557 Vib (V=0) 11 0.113848D+01 0.056326 0.129696 Vib (V=0) 12 0.112991D+01 0.053042 0.122134 Vib (V=0) 13 0.110409D+01 0.043003 0.099019 Vib (V=0) 14 0.107253D+01 0.030411 0.070024 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.957085D+06 5.980951 13.771648 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001006 -0.000000470 -0.000000254 2 6 0.000002629 -0.000001135 0.000003551 3 6 -0.000003095 -0.000000784 -0.000004214 4 6 -0.000010884 -0.000000010 -0.000012931 5 6 -0.000000952 0.000000506 -0.000001134 6 6 0.000003113 0.000000990 0.000003438 7 1 0.000006365 0.000002535 0.000000457 8 1 0.000000794 0.000000082 0.000000997 9 1 -0.000001129 0.000000123 -0.000001157 10 6 -0.000001910 0.000000688 0.000008446 11 6 0.000017560 0.000001618 0.000013739 12 1 -0.000004396 -0.000000937 -0.000004679 13 1 -0.000000769 0.000000028 -0.000000350 14 1 -0.000017658 0.000001184 -0.000016861 15 8 -0.000028250 -0.000002781 -0.000005292 16 8 -0.000005193 -0.000007032 0.000005854 17 1 0.000010480 0.000001511 0.000000473 18 1 -0.000004486 0.000003633 -0.000006512 19 16 0.000038789 0.000000251 0.000016430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038789 RMS 0.000008919 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075420 RMS 0.000017866 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 --- -0.04662 0.00553 0.00701 0.00865 0.01086 Eigenvalues --- 0.01497 0.01725 0.01966 0.02277 0.02299 Eigenvalues --- 0.02519 0.02689 0.02820 0.03043 0.03253 Eigenvalues --- 0.03491 0.06191 0.07600 0.07985 0.08863 Eigenvalues --- 0.09859 0.10363 0.10809 0.10943 0.11154 Eigenvalues --- 0.11248 0.13810 0.14800 0.14982 0.16397 Eigenvalues --- 0.19361 0.22324 0.25537 0.26235 0.26445 Eigenvalues --- 0.26656 0.27210 0.27428 0.27737 0.28040 Eigenvalues --- 0.30870 0.40263 0.41079 0.43439 0.45173 Eigenvalues --- 0.49206 0.62172 0.64064 0.67300 0.70975 Eigenvalues --- 0.92143 Eigenvectors required to have negative eigenvalues: R15 D27 D20 D29 D17 1 0.69474 -0.31206 0.28434 -0.25515 0.24054 R14 R19 A29 R9 R7 1 0.16516 -0.16039 0.14725 -0.12463 -0.11189 Angle between quadratic step and forces= 76.88 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048233 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55901 0.00000 0.00000 0.00001 0.00001 2.55901 R2 2.73634 0.00000 0.00000 -0.00001 -0.00001 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75658 0.00000 0.00000 -0.00001 -0.00001 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75787 -0.00001 0.00000 -0.00003 -0.00003 2.75785 R7 2.58993 -0.00001 0.00000 0.00000 0.00000 2.58993 R8 2.76112 0.00000 0.00000 -0.00003 -0.00003 2.76110 R9 2.59236 0.00000 0.00000 0.00004 0.00004 2.59240 R10 2.55916 0.00000 0.00000 0.00001 0.00001 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04829 0.00000 0.00000 0.00001 0.00001 2.04830 R14 4.17078 0.00000 0.00000 0.00034 0.00034 4.17111 R15 3.92561 -0.00001 0.00000 0.00041 0.00041 3.92602 R16 2.04806 0.00000 0.00000 -0.00001 -0.00001 2.04805 R17 2.05048 -0.00001 0.00000 0.00001 0.00001 2.05049 R18 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R19 2.74750 0.00000 0.00000 0.00002 0.00002 2.74753 R20 2.69826 0.00000 0.00000 0.00002 0.00002 2.69828 A1 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A2 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A4 2.12388 0.00000 0.00000 -0.00001 -0.00001 2.12387 A5 2.11724 0.00000 0.00000 0.00001 0.00001 2.11725 A6 2.04201 0.00000 0.00000 0.00000 0.00000 2.04202 A7 2.06224 0.00000 0.00000 0.00001 0.00001 2.06225 A8 2.10295 0.00003 0.00000 0.00004 0.00004 2.10299 A9 2.11019 -0.00004 0.00000 -0.00003 -0.00003 2.11016 A10 2.05096 0.00000 0.00000 0.00001 0.00001 2.05097 A11 2.12254 -0.00002 0.00000 -0.00002 -0.00002 2.12252 A12 2.10301 0.00001 0.00000 0.00001 0.00001 2.10303 A13 2.12250 0.00000 0.00000 -0.00001 -0.00001 2.12249 A14 2.04206 0.00000 0.00000 0.00001 0.00001 2.04207 A15 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05330 0.00000 0.00000 0.00000 0.00000 2.05331 A18 2.12110 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.16435 0.00001 0.00000 0.00003 0.00003 2.16438 A20 1.67329 -0.00008 0.00000 -0.00024 -0.00024 1.67305 A21 2.13115 0.00001 0.00000 0.00006 0.00006 2.13122 A22 1.97833 -0.00002 0.00000 -0.00010 -0.00010 1.97823 A23 1.72866 0.00006 0.00000 0.00037 0.00037 1.72903 A24 2.14663 0.00001 0.00000 0.00001 0.00001 2.14664 A25 2.12638 0.00000 0.00000 0.00001 0.00001 2.12638 A26 1.94796 0.00000 0.00000 0.00002 0.00002 1.94797 A27 1.87678 -0.00005 0.00000 -0.00054 -0.00054 1.87624 A28 2.12853 -0.00007 0.00000 -0.00030 -0.00030 2.12823 A29 2.24684 0.00003 0.00000 0.00013 0.00013 2.24697 D1 -0.02026 0.00000 0.00000 -0.00016 -0.00016 -0.02043 D2 3.13298 0.00000 0.00000 -0.00018 -0.00018 3.13280 D3 3.12329 0.00000 0.00000 -0.00010 -0.00010 3.12319 D4 -0.00665 0.00000 0.00000 -0.00012 -0.00012 -0.00677 D5 -0.00501 0.00000 0.00000 0.00017 0.00017 -0.00484 D6 3.13732 0.00000 0.00000 0.00027 0.00027 3.13759 D7 3.13469 0.00000 0.00000 0.00011 0.00011 3.13481 D8 -0.00616 0.00000 0.00000 0.00021 0.00021 -0.00595 D9 0.02971 0.00001 0.00000 -0.00017 -0.00017 0.02953 D10 3.03858 0.00000 0.00000 -0.00006 -0.00006 3.03852 D11 -3.12306 0.00001 0.00000 -0.00016 -0.00016 -3.12322 D12 -0.11419 0.00000 0.00000 -0.00004 -0.00004 -0.11423 D13 -0.01456 -0.00001 0.00000 0.00049 0.00049 -0.01407 D14 3.00368 -0.00001 0.00000 0.00058 0.00058 3.00427 D15 -3.02286 0.00000 0.00000 0.00036 0.00036 -3.02249 D16 -0.00461 -0.00001 0.00000 0.00046 0.00046 -0.00415 D17 2.88370 0.00000 0.00000 -0.00011 -0.00011 2.88359 D18 -1.92614 -0.00004 0.00000 -0.00029 -0.00029 -1.92643 D19 -0.10152 -0.00002 0.00000 0.00001 0.00001 -0.10151 D20 -0.39429 -0.00001 0.00000 0.00001 0.00001 -0.39428 D21 1.07905 -0.00005 0.00000 -0.00017 -0.00017 1.07889 D22 2.90367 -0.00002 0.00000 0.00013 0.00013 2.90380 D23 -0.00955 0.00000 0.00000 -0.00050 -0.00050 -0.01004 D24 -3.13155 0.00000 0.00000 -0.00056 -0.00056 -3.13211 D25 -3.02924 0.00001 0.00000 -0.00059 -0.00059 -3.02983 D26 0.13195 0.00001 0.00000 -0.00065 -0.00065 0.13130 D27 0.49653 -0.00002 0.00000 -0.00030 -0.00030 0.49622 D28 -3.04810 0.00001 0.00000 -0.00019 -0.00019 -3.04830 D29 -2.77205 -0.00003 0.00000 -0.00021 -0.00021 -2.77225 D30 -0.03349 0.00000 0.00000 -0.00010 -0.00010 -0.03359 D31 0.01996 0.00000 0.00000 0.00017 0.00017 0.02013 D32 -3.12241 0.00000 0.00000 0.00007 0.00007 -3.12234 D33 3.14110 0.00001 0.00000 0.00024 0.00024 3.14134 D34 -0.00126 0.00000 0.00000 0.00014 0.00014 -0.00113 D35 -0.98764 0.00001 0.00000 -0.00081 -0.00081 -0.98845 D36 3.13350 0.00000 0.00000 -0.00089 -0.00089 3.13261 D37 -1.33210 0.00000 0.00000 0.00025 0.00025 -1.33185 D38 -1.82097 0.00000 0.00000 0.00055 0.00055 -1.82042 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001732 0.001800 YES RMS Displacement 0.000482 0.001200 YES Predicted change in Energy=-4.519015D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3718 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0902 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0839 -DE/DX = 0.0 ! ! R14 R(7,15) 2.2071 -DE/DX = 0.0 ! ! R15 R(10,15) 2.0773 -DE/DX = 0.0 ! ! R16 R(10,17) 1.0838 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0851 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0826 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4539 -DE/DX = 0.0 ! ! R20 R(16,19) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1831 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8778 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.939 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6891 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3089 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9988 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1578 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.49 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.9049 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5113 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.6125 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4938 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6101 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0014 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3787 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8244 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6457 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5299 -DE/DX = 0.0 ! ! A19 A(3,10,7) 124.0082 -DE/DX = 0.0 ! ! A20 A(3,10,15) 95.8725 -DE/DX = -0.0001 ! ! A21 A(3,10,17) 122.1062 -DE/DX = 0.0 ! ! A22 A(7,10,17) 113.3499 -DE/DX = 0.0 ! ! A23 A(15,10,17) 99.0448 -DE/DX = 0.0001 ! ! A24 A(4,11,14) 122.9928 -DE/DX = 0.0 ! ! A25 A(4,11,18) 121.8324 -DE/DX = 0.0 ! ! A26 A(14,11,18) 111.6099 -DE/DX = 0.0 ! ! A27 A(7,15,19) 107.5319 -DE/DX = 0.0 ! ! A28 A(10,15,19) 121.9559 -DE/DX = -0.0001 ! ! A29 A(15,19,16) 128.7342 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.161 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.5067 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.9513 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.3809 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2873 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7552 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.6047 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3528 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.7021 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 174.0976 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -178.9382 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.5427 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8342 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 172.0984 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -173.1968 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2641 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 165.2241 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -110.3596 -DE/DX = 0.0 ! ! D19 D(2,3,10,17) -5.8167 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -22.5911 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 61.8252 -DE/DX = 0.0 ! ! D22 D(4,3,10,17) 166.3681 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.547 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.4243 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -173.5627 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 7.56 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 28.4488 -DE/DX = 0.0 ! ! D28 D(3,4,11,18) -174.6434 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -158.8265 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -1.9188 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1434 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9008 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.9718 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.0724 -DE/DX = 0.0 ! ! D35 D(3,10,15,19) -56.5878 -DE/DX = 0.0 ! ! D36 D(17,10,15,19) 179.5365 -DE/DX = 0.0 ! ! D37 D(7,15,19,16) -76.3238 -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 Thu Feb 22 14:25:08 2018.