Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12596. 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 29-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_2\exo_prod_TS2_lem215.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.60979 -1.11433 1.07434 C -0.6005 -0.635 0.62882 C -0.86263 0.79012 0.52431 C 0.10828 1.7099 0.86584 H -1.40727 -2.61378 0.1854 C -1.60721 -1.54699 0.09636 C -2.09465 1.22193 -0.11625 C -3.00692 0.32968 -0.57638 C -2.75409 -1.08866 -0.46345 H -2.26243 2.29613 -0.20119 H -3.93834 0.64866 -1.03804 H -3.51383 -1.77176 -0.84362 S 1.98757 -0.15955 -0.61565 O 1.43875 1.19294 -0.517 O 3.25774 -0.63367 -0.16655 H 1.23401 -0.57783 1.77885 H 0.84529 -2.16954 1.05568 H 0.02412 2.75611 0.59209 H 0.89304 1.51083 1.58808 Add virtual bond connecting atoms O14 and C4 Dist= 3.76D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3759 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.0834 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0813 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4528 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.459 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3803 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.4542 calculate D2E/DX2 analytically ! ! R8 R(4,14) 1.9874 calculate D2E/DX2 analytically ! ! R9 R(4,18) 1.0847 calculate D2E/DX2 analytically ! ! R10 R(4,19) 1.0849 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.089 calculate D2E/DX2 analytically ! ! R12 R(6,9) 1.356 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.3565 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0905 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.4451 calculate D2E/DX2 analytically ! ! R16 R(8,11) 1.0874 calculate D2E/DX2 analytically ! ! R17 R(9,12) 1.0901 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.4629 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.4282 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 123.0146 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 121.7327 calculate D2E/DX2 analytically ! ! A3 A(16,1,17) 111.6523 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5848 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.488 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 117.5434 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.5936 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 118.4143 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.4674 calculate D2E/DX2 analytically ! ! A10 A(3,4,14) 97.2039 calculate D2E/DX2 analytically ! ! A11 A(3,4,18) 121.7148 calculate D2E/DX2 analytically ! ! A12 A(3,4,19) 123.4508 calculate D2E/DX2 analytically ! ! A13 A(14,4,18) 97.3093 calculate D2E/DX2 analytically ! ! A14 A(14,4,19) 86.0566 calculate D2E/DX2 analytically ! ! A15 A(18,4,19) 113.6464 calculate D2E/DX2 analytically ! ! A16 A(2,6,5) 117.1164 calculate D2E/DX2 analytically ! ! A17 A(2,6,9) 121.5317 calculate D2E/DX2 analytically ! ! A18 A(5,6,9) 121.3412 calculate D2E/DX2 analytically ! ! A19 A(3,7,8) 121.5924 calculate D2E/DX2 analytically ! ! A20 A(3,7,10) 117.2032 calculate D2E/DX2 analytically ! ! A21 A(8,7,10) 121.2001 calculate D2E/DX2 analytically ! ! A22 A(7,8,9) 120.0929 calculate D2E/DX2 analytically ! ! A23 A(7,8,11) 121.8107 calculate D2E/DX2 analytically ! ! A24 A(9,8,11) 118.0962 calculate D2E/DX2 analytically ! ! A25 A(6,9,8) 120.795 calculate D2E/DX2 analytically ! ! A26 A(6,9,12) 121.4415 calculate D2E/DX2 analytically ! ! A27 A(8,9,12) 117.7635 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 128.2674 calculate D2E/DX2 analytically ! ! A29 A(4,14,13) 122.5852 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 29.7128 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,6) -157.5751 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) -173.4804 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,6) -0.7684 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 0.3608 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,7) 172.0918 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,4) -172.5572 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,7) -0.8262 calculate D2E/DX2 analytically ! ! D9 D(1,2,6,5) 7.4697 calculate D2E/DX2 analytically ! ! D10 D(1,2,6,9) -173.7081 calculate D2E/DX2 analytically ! ! D11 D(3,2,6,5) -179.5307 calculate D2E/DX2 analytically ! ! D12 D(3,2,6,9) -0.7086 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,14) 62.8479 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,18) 166.0777 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,19) -27.1765 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,14) -108.7129 calculate D2E/DX2 analytically ! ! D17 D(7,3,4,18) -5.4831 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,19) 161.2627 calculate D2E/DX2 analytically ! ! D19 D(2,3,7,8) 1.8886 calculate D2E/DX2 analytically ! ! D20 D(2,3,7,10) -178.8555 calculate D2E/DX2 analytically ! ! D21 D(4,3,7,8) 173.6304 calculate D2E/DX2 analytically ! ! D22 D(4,3,7,10) -7.1137 calculate D2E/DX2 analytically ! ! D23 D(3,4,14,13) -58.5309 calculate D2E/DX2 analytically ! ! D24 D(18,4,14,13) 178.0727 calculate D2E/DX2 analytically ! ! D25 D(19,4,14,13) 64.7135 calculate D2E/DX2 analytically ! ! D26 D(2,6,9,8) 1.2659 calculate D2E/DX2 analytically ! ! D27 D(2,6,9,12) -178.8151 calculate D2E/DX2 analytically ! ! D28 D(5,6,9,8) -179.9615 calculate D2E/DX2 analytically ! ! D29 D(5,6,9,12) -0.0425 calculate D2E/DX2 analytically ! ! D30 D(3,7,8,9) -1.3885 calculate D2E/DX2 analytically ! ! D31 D(3,7,8,11) 178.7589 calculate D2E/DX2 analytically ! ! D32 D(10,7,8,9) 179.3852 calculate D2E/DX2 analytically ! ! D33 D(10,7,8,11) -0.4674 calculate D2E/DX2 analytically ! ! D34 D(7,8,9,6) -0.2117 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,12) 179.8664 calculate D2E/DX2 analytically ! ! D36 D(11,8,9,6) 179.6463 calculate D2E/DX2 analytically ! ! D37 D(11,8,9,12) -0.2756 calculate D2E/DX2 analytically ! ! D38 D(15,13,14,4) -101.2798 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.609786 -1.114333 1.074343 2 6 0 -0.600500 -0.634996 0.628818 3 6 0 -0.862629 0.790117 0.524312 4 6 0 0.108276 1.709895 0.865841 5 1 0 -1.407266 -2.613779 0.185397 6 6 0 -1.607207 -1.546985 0.096355 7 6 0 -2.094654 1.221934 -0.116251 8 6 0 -3.006925 0.329680 -0.576381 9 6 0 -2.754085 -1.088662 -0.463453 10 1 0 -2.262427 2.296134 -0.201190 11 1 0 -3.938336 0.648661 -1.038038 12 1 0 -3.513831 -1.771756 -0.843616 13 16 0 1.987565 -0.159553 -0.615647 14 8 0 1.438754 1.192937 -0.516997 15 8 0 3.257744 -0.633672 -0.166553 16 1 0 1.234007 -0.577829 1.778846 17 1 0 0.845287 -2.169541 1.055679 18 1 0 0.024123 2.756110 0.592091 19 1 0 0.893040 1.510825 1.588079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375881 0.000000 3 C 2.469306 1.452784 0.000000 4 C 2.875978 2.461109 1.380322 0.000000 5 H 2.665907 2.182447 3.463813 4.631849 0.000000 6 C 2.461444 1.459006 2.489897 3.760619 1.089015 7 C 3.766916 2.497161 1.454191 2.460795 3.908476 8 C 4.229735 2.859018 2.453881 3.699929 3.435574 9 C 3.698798 2.456989 2.843079 4.218063 2.135629 10 H 4.637659 3.470222 2.180338 2.665045 4.998799 11 H 5.315611 3.945546 3.452669 4.596307 4.306579 12 H 4.595105 3.456556 3.932339 5.306957 2.491081 13 S 2.380325 2.910811 3.213252 3.036671 4.264947 14 O 2.922849 2.968634 2.557919 1.987375 4.804610 15 O 2.963535 3.939373 4.413835 4.059223 5.080060 16 H 1.083426 2.165929 2.800181 2.708234 3.696011 17 H 1.081329 2.151125 3.458165 3.953384 2.455348 18 H 3.944096 3.448348 2.157789 1.084706 5.572251 19 H 2.689909 2.784850 2.175636 1.084948 4.926589 6 7 8 9 10 6 C 0.000000 7 C 2.819524 0.000000 8 C 2.435910 1.356494 0.000000 9 C 1.356014 2.427808 1.445121 0.000000 10 H 3.909912 1.090536 2.135881 3.430358 0.000000 11 H 3.397333 2.139508 1.087383 2.179654 2.494625 12 H 2.137588 3.391947 2.178165 1.090117 4.304237 13 S 3.918456 4.338481 5.018548 4.834217 4.925912 14 O 4.142614 3.556179 4.529106 4.773726 3.874986 15 O 4.956915 5.665154 6.351542 6.036328 6.249580 16 H 3.441299 4.232083 4.935197 4.603665 4.940168 17 H 2.706031 4.638833 4.873322 4.053584 5.583893 18 H 4.628565 2.710103 4.054644 4.859515 2.463571 19 H 4.222165 3.451741 4.614078 4.926219 3.711491 11 12 13 14 15 11 H 0.000000 12 H 2.465040 0.000000 13 S 5.995659 5.737293 0.000000 14 O 5.429624 5.781365 1.462927 0.000000 15 O 7.361211 6.899846 1.428226 2.601545 0.000000 16 H 6.015999 5.553804 2.544877 2.906618 2.807705 17 H 5.933714 4.771526 2.852750 3.759225 3.110095 18 H 4.774908 5.922832 3.716830 2.382177 4.745784 19 H 5.566149 6.009076 2.973980 2.197772 3.642722 16 17 18 19 16 H 0.000000 17 H 1.790983 0.000000 18 H 3.739967 5.015103 0.000000 19 H 2.124883 3.718982 1.815969 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.609786 -1.114333 1.074343 2 6 0 -0.600500 -0.634996 0.628818 3 6 0 -0.862629 0.790117 0.524312 4 6 0 0.108276 1.709895 0.865841 5 1 0 -1.407266 -2.613779 0.185397 6 6 0 -1.607207 -1.546985 0.096355 7 6 0 -2.094654 1.221934 -0.116251 8 6 0 -3.006925 0.329680 -0.576381 9 6 0 -2.754085 -1.088662 -0.463453 10 1 0 -2.262427 2.296134 -0.201190 11 1 0 -3.938336 0.648661 -1.038038 12 1 0 -3.513831 -1.771756 -0.843616 13 16 0 1.987565 -0.159553 -0.615647 14 8 0 1.438754 1.192937 -0.516997 15 8 0 3.257744 -0.633672 -0.166553 16 1 0 1.234007 -0.577829 1.778846 17 1 0 0.845287 -2.169541 1.055679 18 1 0 0.024123 2.756110 0.592091 19 1 0 0.893040 1.510825 1.588079 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0322956 0.6906957 0.5920406 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 337.6306674320 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) = -0.381769720872E-02 A.U. after 22 cycles NFock= 21 Conv=0.87D-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 nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.60D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.64D-04 Max=6.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.43D-05 Max=8.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.88D-05 Max=3.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.61D-06 Max=8.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.58D-06 Max=2.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.44D-07 Max=7.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.78D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.71D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.26D-09 Max=5.33D-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 -- -1.16890 -1.10127 -1.08055 -1.01649 -0.99015 Alpha occ. eigenvalues -- -0.90389 -0.84834 -0.77547 -0.75160 -0.71712 Alpha occ. eigenvalues -- -0.63564 -0.61231 -0.59161 -0.56690 -0.54723 Alpha occ. eigenvalues -- -0.54085 -0.52949 -0.51760 -0.51313 -0.49669 Alpha occ. eigenvalues -- -0.48051 -0.45734 -0.44792 -0.43561 -0.42928 Alpha occ. eigenvalues -- -0.39902 -0.37692 -0.34505 -0.30975 Alpha virt. eigenvalues -- -0.03562 -0.01770 0.02053 0.03069 0.04166 Alpha virt. eigenvalues -- 0.08858 0.09936 0.14110 0.14225 0.15970 Alpha virt. eigenvalues -- 0.16799 0.18000 0.18545 0.19069 0.20353 Alpha virt. eigenvalues -- 0.20568 0.20812 0.21114 0.21416 0.22124 Alpha virt. eigenvalues -- 0.22332 0.22469 0.23745 0.27227 0.28192 Alpha virt. eigenvalues -- 0.28765 0.29341 0.32428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.555197 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.787992 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.170568 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.054343 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.839708 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.263383 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 4.060991 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.228423 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.052578 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858733 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.845763 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859743 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 S 4.806164 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.630355 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.628564 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823075 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.824486 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853589 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.856347 Mulliken charges: 1 1 C -0.555197 2 C 0.212008 3 C -0.170568 4 C -0.054343 5 H 0.160292 6 C -0.263383 7 C -0.060991 8 C -0.228423 9 C -0.052578 10 H 0.141267 11 H 0.154237 12 H 0.140257 13 S 1.193836 14 O -0.630355 15 O -0.628564 16 H 0.176925 17 H 0.175514 18 H 0.146411 19 H 0.143653 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.202758 2 C 0.212008 3 C -0.170568 4 C 0.235721 6 C -0.103091 7 C 0.080276 8 C -0.074185 9 C 0.087679 13 S 1.193836 14 O -0.630355 15 O -0.628564 APT charges: 1 1 C -0.555197 2 C 0.212008 3 C -0.170568 4 C -0.054343 5 H 0.160292 6 C -0.263383 7 C -0.060991 8 C -0.228423 9 C -0.052578 10 H 0.141267 11 H 0.154237 12 H 0.140257 13 S 1.193836 14 O -0.630355 15 O -0.628564 16 H 0.176925 17 H 0.175514 18 H 0.146411 19 H 0.143653 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.202758 2 C 0.212008 3 C -0.170568 4 C 0.235721 6 C -0.103091 7 C 0.080276 8 C -0.074185 9 C 0.087679 13 S 1.193836 14 O -0.630355 15 O -0.628564 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5623 Y= 0.7293 Z= -0.4995 Tot= 2.7105 N-N= 3.376306674320D+02 E-N=-6.037849176510D+02 KE=-3.431082065106D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 132.423 -15.414 107.202 15.932 -1.842 39.147 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 0.003543146 0.002457608 -0.004369476 2 6 -0.000010089 0.000000927 0.000001492 3 6 0.000042431 0.000034912 0.000004945 4 6 0.002384970 -0.000962041 -0.002485000 5 1 0.000005089 0.000005058 0.000004010 6 6 -0.000015091 -0.000005885 -0.000010881 7 6 -0.000023446 -0.000016714 -0.000009624 8 6 0.000007804 0.000036736 0.000004214 9 6 0.000015243 -0.000027532 0.000007197 10 1 0.000007100 0.000002574 -0.000000253 11 1 -0.000004621 -0.000008249 0.000002209 12 1 -0.000004397 0.000006867 -0.000003861 13 16 -0.003569553 -0.002486760 0.004327442 14 8 -0.002395310 0.000936168 0.002504406 15 8 0.000020697 0.000005022 0.000014009 16 1 0.000002549 -0.000003538 0.000008289 17 1 0.000008327 0.000011673 0.000007206 18 1 -0.000011915 0.000007608 0.000008717 19 1 -0.000002932 0.000005566 -0.000015040 ------------------------------------------------------------------- Cartesian Forces: Max 0.004369476 RMS 0.001331284 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016770397 RMS 0.003427026 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10219 0.00750 0.00882 0.00967 0.01134 Eigenvalues --- 0.01614 0.01986 0.02271 0.02296 0.02449 Eigenvalues --- 0.02596 0.02807 0.03044 0.03280 0.04596 Eigenvalues --- 0.04983 0.06457 0.07164 0.07871 0.08572 Eigenvalues --- 0.10264 0.10757 0.10947 0.11132 0.11235 Eigenvalues --- 0.11358 0.14299 0.14874 0.15075 0.16506 Eigenvalues --- 0.20540 0.23789 0.25805 0.26254 0.26386 Eigenvalues --- 0.26612 0.27407 0.27500 0.28015 0.28066 Eigenvalues --- 0.29666 0.40761 0.41690 0.42522 0.45676 Eigenvalues --- 0.49648 0.62201 0.63446 0.66428 0.70687 Eigenvalues --- 0.88028 Eigenvectors required to have negative eigenvalues: R8 D1 D2 R18 R1 1 -0.70457 0.29270 0.24789 0.23340 0.17355 D15 A28 R6 R4 D13 1 -0.17196 -0.16300 0.15256 -0.14391 -0.13857 RFO step: Lambda0=2.053162181D-03 Lambda=-1.98146664D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02850189 RMS(Int)= 0.00047845 Iteration 2 RMS(Cart)= 0.00066957 RMS(Int)= 0.00022505 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00022505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60004 0.00086 0.00000 -0.00624 -0.00624 2.59380 R2 2.04738 0.00001 0.00000 0.00344 0.00344 2.05081 R3 2.04342 -0.00001 0.00000 0.00247 0.00247 2.04589 R4 2.74536 -0.00286 0.00000 0.01126 0.01126 2.75663 R5 2.75712 -0.00027 0.00000 0.00368 0.00368 2.76081 R6 2.60843 -0.00310 0.00000 -0.01806 -0.01806 2.59037 R7 2.74802 -0.00044 0.00000 0.00854 0.00854 2.75657 R8 3.75559 -0.00834 0.00000 0.15541 0.15541 3.91101 R9 2.04980 0.00001 0.00000 -0.00207 -0.00207 2.04773 R10 2.05025 -0.00001 0.00000 -0.00230 -0.00230 2.04795 R11 2.05794 0.00000 0.00000 0.00046 0.00046 2.05840 R12 2.56250 0.00045 0.00000 -0.00316 -0.00316 2.55934 R13 2.56340 0.00031 0.00000 -0.00432 -0.00432 2.55908 R14 2.06081 0.00000 0.00000 0.00020 0.00020 2.06101 R15 2.73088 0.00079 0.00000 0.00516 0.00516 2.73604 R16 2.05486 0.00000 0.00000 0.00054 0.00054 2.05539 R17 2.06002 0.00000 0.00000 0.00010 0.00010 2.06012 R18 2.76453 0.00067 0.00000 -0.01661 -0.01661 2.74792 R19 2.69896 0.00002 0.00000 0.00023 0.00023 2.69919 A1 2.14701 0.00000 0.00000 -0.00117 -0.00117 2.14584 A2 2.12464 0.00001 0.00000 0.00104 0.00103 2.12567 A3 1.94870 -0.00001 0.00000 -0.00112 -0.00113 1.94757 A4 2.12205 -0.00381 0.00000 0.00068 0.00068 2.12273 A5 2.10291 0.00315 0.00000 -0.00044 -0.00044 2.10247 A6 2.05152 0.00045 0.00000 -0.00044 -0.00043 2.05109 A7 2.10476 -0.00824 0.00000 0.00554 0.00553 2.11029 A8 2.06672 0.00147 0.00000 -0.00440 -0.00440 2.06232 A9 2.10255 0.00656 0.00000 -0.00040 -0.00041 2.10215 A10 1.69653 -0.01310 0.00000 -0.02641 -0.02615 1.67038 A11 2.12432 0.00184 0.00000 0.00683 0.00633 2.13065 A12 2.15462 -0.00069 0.00000 0.01036 0.00896 2.16358 A13 1.69837 0.01013 0.00000 0.02345 0.02352 1.72189 A14 1.50197 0.00027 0.00000 -0.05956 -0.05934 1.44263 A15 1.98350 -0.00035 0.00000 -0.00343 -0.00385 1.97965 A16 2.04407 0.00041 0.00000 -0.00196 -0.00195 2.04211 A17 2.12113 -0.00087 0.00000 0.00142 0.00142 2.12254 A18 2.11780 0.00047 0.00000 0.00055 0.00055 2.11836 A19 2.12219 -0.00123 0.00000 0.00171 0.00171 2.12390 A20 2.04558 0.00061 0.00000 -0.00354 -0.00355 2.04204 A21 2.11534 0.00062 0.00000 0.00185 0.00184 2.11718 A22 2.09602 0.00001 0.00000 0.00138 0.00138 2.09740 A23 2.12600 0.00001 0.00000 0.00121 0.00121 2.12721 A24 2.06117 -0.00001 0.00000 -0.00259 -0.00259 2.05858 A25 2.10827 0.00014 0.00000 0.00039 0.00039 2.10865 A26 2.11955 -0.00006 0.00000 0.00153 0.00153 2.12108 A27 2.05536 -0.00008 0.00000 -0.00192 -0.00192 2.05345 A28 2.23869 -0.00004 0.00000 0.00619 0.00619 2.24488 A29 2.13951 -0.01677 0.00000 -0.01003 -0.01003 2.12949 D1 0.51859 0.00101 0.00000 -0.01386 -0.01387 0.50472 D2 -2.75020 -0.00100 0.00000 -0.01573 -0.01573 -2.76593 D3 -3.02780 0.00100 0.00000 -0.01799 -0.01799 -3.04580 D4 -0.01341 -0.00100 0.00000 -0.01985 -0.01985 -0.03326 D5 0.00630 -0.00219 0.00000 -0.00841 -0.00842 -0.00212 D6 3.00357 -0.00327 0.00000 -0.00263 -0.00263 3.00094 D7 -3.01169 -0.00044 0.00000 -0.00660 -0.00660 -3.01830 D8 -0.01442 -0.00152 0.00000 -0.00081 -0.00082 -0.01524 D9 0.13037 0.00203 0.00000 0.00320 0.00320 0.13357 D10 -3.03178 0.00261 0.00000 0.00404 0.00403 -3.02774 D11 -3.13340 -0.00021 0.00000 0.00149 0.00149 -3.13191 D12 -0.01237 0.00036 0.00000 0.00233 0.00233 -0.01004 D13 1.09690 -0.00903 0.00000 -0.02045 -0.02051 1.07639 D14 2.89860 -0.00500 0.00000 -0.00781 -0.00787 2.89074 D15 -0.47432 -0.00061 0.00000 0.06746 0.06760 -0.40672 D16 -1.89740 -0.00747 0.00000 -0.02604 -0.02611 -1.92351 D17 -0.09570 -0.00344 0.00000 -0.01340 -0.01347 -0.10917 D18 2.81456 0.00095 0.00000 0.06187 0.06200 2.87656 D19 0.03296 0.00173 0.00000 -0.00164 -0.00163 0.03133 D20 -3.12162 0.00115 0.00000 -0.00061 -0.00060 -3.12222 D21 3.03042 -0.00062 0.00000 0.00465 0.00464 3.03506 D22 -0.12416 -0.00120 0.00000 0.00568 0.00567 -0.11849 D23 -1.02156 0.00106 0.00000 0.01776 0.01688 -1.00468 D24 3.10796 -0.00012 0.00000 0.01141 0.01130 3.11926 D25 1.12946 0.00039 0.00000 0.02188 0.02288 1.15234 D26 0.02209 0.00066 0.00000 -0.00134 -0.00134 0.02076 D27 -3.12091 -0.00012 0.00000 -0.00107 -0.00107 -3.12198 D28 -3.14092 0.00126 0.00000 -0.00050 -0.00050 -3.14142 D29 -0.00074 0.00048 0.00000 -0.00023 -0.00023 -0.00097 D30 -0.02423 -0.00070 0.00000 0.00261 0.00261 -0.02162 D31 3.11993 -0.00056 0.00000 0.00218 0.00218 3.12212 D32 3.13086 -0.00010 0.00000 0.00158 0.00158 3.13244 D33 -0.00816 0.00005 0.00000 0.00115 0.00115 -0.00701 D34 -0.00369 -0.00050 0.00000 -0.00118 -0.00119 -0.00488 D35 3.13926 0.00025 0.00000 -0.00145 -0.00145 3.13781 D36 3.13542 -0.00064 0.00000 -0.00077 -0.00077 3.13465 D37 -0.00481 0.00012 0.00000 -0.00103 -0.00103 -0.00584 D38 -1.76767 0.00001 0.00000 -0.03478 -0.03478 -1.80244 Item Value Threshold Converged? Maximum Force 0.016770 0.000450 NO RMS Force 0.003427 0.000300 NO Maximum Displacement 0.134957 0.001800 NO RMS Displacement 0.028712 0.001200 NO Predicted change in Energy= 3.246886D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.616674 -1.096597 1.070749 2 6 0 -0.594379 -0.624009 0.630313 3 6 0 -0.869221 0.805520 0.536263 4 6 0 0.079430 1.729713 0.889703 5 1 0 -1.385018 -2.606466 0.171215 6 6 0 -1.594433 -1.540754 0.088222 7 6 0 -2.108721 1.227451 -0.106743 8 6 0 -3.007924 0.330193 -0.576036 9 6 0 -2.741971 -1.089193 -0.471682 10 1 0 -2.286294 2.300807 -0.183392 11 1 0 -3.941245 0.641187 -1.039952 12 1 0 -3.495450 -1.775010 -0.859487 13 16 0 1.978457 -0.204105 -0.607759 14 8 0 1.467032 1.155143 -0.534283 15 8 0 3.244096 -0.705088 -0.174913 16 1 0 1.243013 -0.553265 1.770923 17 1 0 0.855146 -2.152584 1.059467 18 1 0 -0.007513 2.775623 0.620020 19 1 0 0.899044 1.526623 1.569006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372579 0.000000 3 C 2.472166 1.458745 0.000000 4 C 2.882610 2.461973 1.370763 0.000000 5 H 2.663764 2.183121 3.470008 4.632849 0.000000 6 C 2.460005 1.460955 2.496332 3.760338 1.089260 7 C 3.770340 2.502876 1.458713 2.456252 3.911512 8 C 4.229106 2.861988 2.457071 3.693075 3.437466 9 C 3.695895 2.458239 2.848347 4.214250 2.134656 10 H 4.641384 3.475520 2.182174 2.659761 5.001937 11 H 5.315032 3.948672 3.456702 4.590673 4.306794 12 H 4.592996 3.458398 3.937554 5.303067 2.491503 13 S 2.338457 2.885936 3.230697 3.096506 4.206080 14 O 2.893021 2.961601 2.593528 2.069615 4.773010 15 O 2.933991 3.922863 4.439266 4.132406 5.016347 16 H 1.085244 2.163795 2.798609 2.709698 3.698818 17 H 1.082638 2.149846 3.463750 3.962675 2.452211 18 H 3.948019 3.449930 2.151944 1.083612 5.573673 19 H 2.685010 2.781489 2.171016 1.083728 4.924753 6 7 8 9 10 6 C 0.000000 7 C 2.822315 0.000000 8 C 2.437137 1.354206 0.000000 9 C 1.354342 2.429202 1.447852 0.000000 10 H 3.912803 1.090642 2.135003 3.432615 0.000000 11 H 3.397229 2.138393 1.087668 2.180689 2.495374 12 H 2.137029 3.391816 2.179428 1.090169 4.304817 13 S 3.877701 4.359518 5.015026 4.804616 4.964149 14 O 4.126492 3.601949 4.550552 4.770395 3.939941 15 O 4.917209 5.691398 6.349840 6.005714 6.294497 16 H 3.443504 4.234466 4.935502 4.603976 4.941769 17 H 2.705197 4.644265 4.874666 4.051477 5.589815 18 H 4.629496 2.709261 4.051314 4.858587 2.462471 19 H 4.221250 3.456051 4.614873 4.925839 3.717074 11 12 13 14 15 11 H 0.000000 12 H 2.463597 0.000000 13 S 5.995347 5.700419 0.000000 14 O 5.456126 5.772156 1.454135 0.000000 15 O 7.361377 6.858196 1.428349 2.597607 0.000000 16 H 6.016998 5.555605 2.514143 2.877988 2.795293 17 H 5.934482 4.769972 2.799649 3.722297 3.053853 18 H 4.773422 5.921394 3.785538 2.476420 4.829103 19 H 5.569475 6.009155 2.983096 2.210075 3.677099 16 17 18 19 16 H 0.000000 17 H 1.792884 0.000000 18 H 3.737631 5.022402 0.000000 19 H 2.117787 3.714583 1.811745 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.636272 -1.048621 1.094657 2 6 0 -0.582708 -0.608102 0.642991 3 6 0 -0.883162 0.813724 0.516215 4 6 0 0.048385 1.762684 0.848911 5 1 0 -1.337123 -2.614441 0.228888 6 6 0 -1.565619 -1.554846 0.121499 7 6 0 -2.129496 1.198474 -0.136826 8 6 0 -3.011987 0.274687 -0.585937 9 6 0 -2.720612 -1.136926 -0.449095 10 1 0 -2.326299 2.266428 -0.238032 11 1 0 -3.950350 0.558150 -1.057261 12 1 0 -3.461281 -1.844877 -0.821497 13 16 0 1.983232 -0.170251 -0.603149 14 8 0 1.447352 1.180882 -0.560949 15 8 0 3.257307 -0.638342 -0.158398 16 1 0 1.252115 -0.478261 1.782540 17 1 0 0.893730 -2.100122 1.107588 18 1 0 -0.057140 2.800434 0.555390 19 1 0 0.870929 1.589944 1.533052 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0202032 0.6915349 0.5924234 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 337.4798806629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_2\exo_prod_TS2_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 0.013412 0.000375 -0.005518 Ang= 1.66 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) = -0.372984294904E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-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 0.000839292 0.000125012 -0.000288685 2 6 -0.000786834 0.000273683 -0.000105881 3 6 -0.000992674 -0.000944623 -0.000549979 4 6 0.001388038 0.000147327 -0.000676217 5 1 -0.000005328 0.000001929 -0.000000350 6 6 0.000270482 0.000060596 0.000208459 7 6 0.000306397 0.000054827 0.000273898 8 6 -0.000114568 -0.000339591 -0.000055723 9 6 -0.000185091 0.000255040 -0.000093539 10 1 -0.000000324 -0.000003116 -0.000007146 11 1 0.000009442 0.000001976 -0.000009284 12 1 0.000005260 -0.000001169 -0.000001728 13 16 0.000032890 -0.001114494 -0.000067204 14 8 -0.000595975 0.001338032 0.000595358 15 8 0.000101825 -0.000003029 0.000022942 16 1 -0.000138992 -0.000054066 0.000262139 17 1 -0.000077241 -0.000066526 0.000122155 18 1 -0.000148744 0.000236166 0.000244666 19 1 0.000092146 0.000032025 0.000126120 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388038 RMS 0.000432547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001094381 RMS 0.000235835 Search for a saddle point. Step number 2 out of a maximum of 96 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 --- -0.09577 0.00746 0.00877 0.00957 0.01134 Eigenvalues --- 0.01620 0.01935 0.02272 0.02295 0.02504 Eigenvalues --- 0.02585 0.02785 0.03045 0.03264 0.04596 Eigenvalues --- 0.04967 0.06454 0.07177 0.07855 0.08572 Eigenvalues --- 0.10264 0.10758 0.10947 0.11134 0.11235 Eigenvalues --- 0.11394 0.14299 0.14874 0.15075 0.16506 Eigenvalues --- 0.20545 0.23731 0.25802 0.26254 0.26385 Eigenvalues --- 0.26610 0.27406 0.27500 0.28013 0.28066 Eigenvalues --- 0.29694 0.40761 0.41690 0.42523 0.45676 Eigenvalues --- 0.49671 0.62190 0.63446 0.66441 0.70686 Eigenvalues --- 0.88088 Eigenvectors required to have negative eigenvalues: R8 D1 D2 R18 R1 1 -0.69675 0.30316 0.25502 0.22760 0.17253 D15 A28 R6 D13 R4 1 -0.17168 -0.16601 0.14699 -0.14647 -0.14234 RFO step: Lambda0=2.290732401D-05 Lambda=-2.31458986D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00574529 RMS(Int)= 0.00002221 Iteration 2 RMS(Cart)= 0.00003369 RMS(Int)= 0.00000245 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59380 0.00058 0.00000 -0.00114 -0.00114 2.59266 R2 2.05081 0.00006 0.00000 -0.00030 -0.00030 2.05052 R3 2.04589 0.00005 0.00000 -0.00008 -0.00008 2.04581 R4 2.75663 -0.00041 0.00000 0.00084 0.00084 2.75747 R5 2.76081 -0.00021 0.00000 0.00017 0.00017 2.76098 R6 2.59037 0.00109 0.00000 0.00001 0.00001 2.59037 R7 2.75657 -0.00026 0.00000 -0.00019 -0.00019 2.75637 R8 3.91101 -0.00075 0.00000 0.00848 0.00848 3.91949 R9 2.04773 0.00018 0.00000 0.00031 0.00031 2.04804 R10 2.04795 0.00014 0.00000 0.00046 0.00046 2.04841 R11 2.05840 0.00000 0.00000 -0.00003 -0.00003 2.05837 R12 2.55934 0.00019 0.00000 -0.00008 -0.00008 2.55926 R13 2.55908 0.00022 0.00000 0.00004 0.00004 2.55912 R14 2.06101 0.00000 0.00000 -0.00002 -0.00002 2.06099 R15 2.73604 -0.00019 0.00000 0.00018 0.00018 2.73622 R16 2.05539 0.00000 0.00000 -0.00002 -0.00002 2.05538 R17 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06011 R18 2.74792 0.00109 0.00000 0.00015 0.00015 2.74806 R19 2.69919 0.00010 0.00000 -0.00079 -0.00079 2.69840 A1 2.14584 -0.00011 0.00000 0.00065 0.00065 2.14649 A2 2.12567 -0.00005 0.00000 0.00051 0.00050 2.12617 A3 1.94757 0.00003 0.00000 0.00029 0.00029 1.94786 A4 2.12273 -0.00026 0.00000 -0.00039 -0.00039 2.12234 A5 2.10247 0.00019 0.00000 0.00073 0.00072 2.10320 A6 2.05109 0.00007 0.00000 -0.00013 -0.00013 2.05096 A7 2.11029 -0.00042 0.00000 -0.00038 -0.00038 2.10991 A8 2.06232 0.00012 0.00000 0.00014 0.00013 2.06246 A9 2.10215 0.00030 0.00000 0.00081 0.00081 2.10296 A10 1.67038 -0.00012 0.00000 0.00256 0.00255 1.67293 A11 2.13065 0.00012 0.00000 0.00092 0.00091 2.13156 A12 2.16358 -0.00009 0.00000 0.00047 0.00047 2.16405 A13 1.72189 0.00025 0.00000 0.00526 0.00525 1.72715 A14 1.44263 0.00003 0.00000 -0.00640 -0.00640 1.43623 A15 1.97965 -0.00005 0.00000 -0.00165 -0.00165 1.97800 A16 2.04211 0.00003 0.00000 0.00002 0.00002 2.04213 A17 2.12254 -0.00005 0.00000 -0.00011 -0.00011 2.12243 A18 2.11836 0.00002 0.00000 0.00010 0.00010 2.11845 A19 2.12390 -0.00007 0.00000 -0.00015 -0.00015 2.12375 A20 2.04204 0.00004 0.00000 0.00008 0.00008 2.04212 A21 2.11718 0.00003 0.00000 0.00008 0.00008 2.11726 A22 2.09740 -0.00004 0.00000 0.00014 0.00014 2.09754 A23 2.12721 0.00002 0.00000 -0.00005 -0.00005 2.12716 A24 2.05858 0.00002 0.00000 -0.00010 -0.00010 2.05848 A25 2.10865 -0.00003 0.00000 0.00016 0.00016 2.10881 A26 2.12108 0.00001 0.00000 -0.00004 -0.00004 2.12105 A27 2.05345 0.00002 0.00000 -0.00012 -0.00012 2.05333 A28 2.24488 -0.00008 0.00000 0.00141 0.00141 2.24629 A29 2.12949 -0.00043 0.00000 -0.00177 -0.00177 2.12772 D1 0.50472 0.00024 0.00000 -0.00687 -0.00688 0.49785 D2 -2.76593 0.00027 0.00000 -0.00501 -0.00501 -2.77094 D3 -3.04580 -0.00015 0.00000 -0.00238 -0.00237 -3.04817 D4 -0.03326 -0.00012 0.00000 -0.00051 -0.00051 -0.03377 D5 -0.00212 0.00001 0.00000 -0.00166 -0.00166 -0.00378 D6 3.00094 0.00007 0.00000 0.00307 0.00307 3.00401 D7 -3.01830 -0.00003 0.00000 -0.00353 -0.00353 -3.02183 D8 -0.01524 0.00003 0.00000 0.00119 0.00119 -0.01404 D9 0.13357 -0.00001 0.00000 -0.00200 -0.00200 0.13157 D10 -3.02774 -0.00002 0.00000 -0.00186 -0.00186 -3.02960 D11 -3.13191 -0.00001 0.00000 -0.00023 -0.00023 -3.13214 D12 -0.01004 -0.00001 0.00000 -0.00009 -0.00009 -0.01013 D13 1.07639 -0.00004 0.00000 0.00440 0.00440 1.08079 D14 2.89074 0.00021 0.00000 0.01271 0.01271 2.90345 D15 -0.40672 0.00000 0.00000 0.01039 0.01039 -0.39633 D16 -1.92351 -0.00009 0.00000 -0.00038 -0.00038 -1.92389 D17 -0.10917 0.00016 0.00000 0.00793 0.00793 -0.10124 D18 2.87656 -0.00005 0.00000 0.00562 0.00562 2.88218 D19 0.03133 -0.00003 0.00000 -0.00174 -0.00174 0.02959 D20 -3.12222 -0.00001 0.00000 -0.00094 -0.00094 -3.12316 D21 3.03506 -0.00003 0.00000 0.00287 0.00287 3.03793 D22 -0.11849 0.00000 0.00000 0.00366 0.00367 -0.11483 D23 -1.00468 0.00020 0.00000 0.00964 0.00965 -0.99503 D24 3.11926 0.00006 0.00000 0.00689 0.00687 3.12614 D25 1.15234 0.00013 0.00000 0.00968 0.00968 1.16202 D26 0.02076 -0.00001 0.00000 -0.00057 -0.00057 0.02018 D27 -3.12198 0.00000 0.00000 -0.00031 -0.00031 -3.12229 D28 -3.14142 -0.00001 0.00000 -0.00043 -0.00043 3.14134 D29 -0.00097 -0.00001 0.00000 -0.00017 -0.00017 -0.00113 D30 -0.02162 0.00001 0.00000 0.00111 0.00111 -0.02051 D31 3.12212 0.00002 0.00000 0.00103 0.00103 3.12314 D32 3.13244 -0.00001 0.00000 0.00028 0.00028 3.13272 D33 -0.00701 0.00000 0.00000 0.00020 0.00020 -0.00681 D34 -0.00488 0.00001 0.00000 0.00007 0.00007 -0.00481 D35 3.13781 0.00000 0.00000 -0.00018 -0.00018 3.13763 D36 3.13465 0.00000 0.00000 0.00014 0.00015 3.13480 D37 -0.00584 -0.00001 0.00000 -0.00011 -0.00011 -0.00595 D38 -1.80244 -0.00004 0.00000 -0.01180 -0.01180 -1.81425 Item Value Threshold Converged? Maximum Force 0.001094 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.029005 0.001800 NO RMS Displacement 0.005758 0.001200 NO Predicted change in Energy=-1.260864D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.614203 -1.096361 1.075817 2 6 0 -0.595007 -0.624563 0.631373 3 6 0 -0.869133 0.805391 0.534825 4 6 0 0.078454 1.729261 0.891957 5 1 0 -1.386299 -2.607252 0.174019 6 6 0 -1.595061 -1.541551 0.089453 7 6 0 -2.108287 1.227059 -0.108788 8 6 0 -3.007092 0.329468 -0.578264 9 6 0 -2.741664 -1.089989 -0.472260 10 1 0 -2.285632 2.300369 -0.186452 11 1 0 -3.939818 0.640197 -1.043529 12 1 0 -3.495031 -1.775847 -0.860194 13 16 0 1.979386 -0.200249 -0.614247 14 8 0 1.475009 1.161237 -0.532434 15 8 0 3.243628 -0.711046 -0.190262 16 1 0 1.241713 -0.549875 1.772236 17 1 0 0.852379 -2.152407 1.068836 18 1 0 -0.011510 2.777418 0.631497 19 1 0 0.900484 1.523928 1.568052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371974 0.000000 3 C 2.471764 1.459190 0.000000 4 C 2.881834 2.462101 1.370766 0.000000 5 H 2.664215 2.183202 3.470414 4.633172 0.000000 6 C 2.460073 1.461045 2.496691 3.760702 1.089244 7 C 3.770083 2.503270 1.458610 2.456733 3.911929 8 C 4.228800 2.862089 2.456896 3.693449 3.437619 9 C 3.695732 2.458204 2.848343 4.214538 2.134661 10 H 4.641136 3.475957 2.182125 2.660458 5.002347 11 H 5.314732 3.948756 3.456529 4.591152 4.306832 12 H 4.593000 3.458376 3.937538 5.303358 2.491502 13 S 2.350118 2.891212 3.231987 3.099226 4.212227 14 O 2.902449 2.971279 2.600129 2.074104 4.784106 15 O 2.943688 3.926535 4.442987 4.140607 5.016425 16 H 1.085087 2.163489 2.797070 2.706015 3.700479 17 H 1.082594 2.149559 3.463718 3.962018 2.453418 18 H 3.949063 3.451658 2.152615 1.083774 5.576199 19 H 2.681449 2.780266 2.171497 1.083974 4.923348 6 7 8 9 10 6 C 0.000000 7 C 2.822747 0.000000 8 C 2.437291 1.354226 0.000000 9 C 1.354299 2.429401 1.447946 0.000000 10 H 3.913229 1.090631 2.135058 3.432809 0.000000 11 H 3.397286 2.138376 1.087659 2.180703 2.495412 12 H 2.136962 3.391919 2.179431 1.090163 4.304893 13 S 3.882133 4.359102 5.014664 4.806257 4.962507 14 O 4.137287 3.608853 4.558856 4.780374 3.944585 15 O 4.917407 5.692617 6.348599 6.003902 6.296138 16 H 3.444194 4.232995 4.934616 4.603996 4.939890 17 H 2.705975 4.644689 4.875260 4.052265 5.590177 18 H 4.631948 2.710739 4.053331 4.860953 2.463381 19 H 4.220328 3.457257 4.615470 4.925514 3.719205 11 12 13 14 15 11 H 0.000000 12 H 2.463476 0.000000 13 S 5.993964 5.701950 0.000000 14 O 5.463795 5.782317 1.454213 0.000000 15 O 7.359064 6.855081 1.427930 2.598180 0.000000 16 H 6.016067 5.556027 2.522241 2.879903 2.808032 17 H 5.935139 4.771051 2.813153 3.732556 3.062829 18 H 4.775461 5.923873 3.792367 2.485260 4.841549 19 H 5.570445 6.008781 2.983160 2.207638 3.684712 16 17 18 19 16 H 0.000000 17 H 1.792892 0.000000 18 H 3.733996 5.024017 0.000000 19 H 2.111584 3.710387 1.811106 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.630555 -1.048975 1.103024 2 6 0 -0.585458 -0.608528 0.645168 3 6 0 -0.883964 0.813867 0.515085 4 6 0 0.046611 1.761972 0.852910 5 1 0 -1.341234 -2.614614 0.231895 6 6 0 -1.568132 -1.554914 0.122330 7 6 0 -2.128535 1.199104 -0.140797 8 6 0 -3.010497 0.275526 -0.591435 9 6 0 -2.720894 -1.136309 -0.452160 10 1 0 -2.324170 2.267112 -0.243568 11 1 0 -3.947235 0.559278 -1.065786 12 1 0 -3.461305 -1.843847 -0.825837 13 16 0 1.984454 -0.168488 -0.604241 14 8 0 1.456451 1.185587 -0.554939 15 8 0 3.256217 -0.647435 -0.165819 16 1 0 1.246732 -0.475831 1.788040 17 1 0 0.886933 -2.100621 1.120908 18 1 0 -0.060748 2.802145 0.568164 19 1 0 0.870304 1.586508 1.535363 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0132581 0.6907243 0.5919512 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 337.3343644081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_2\exo_prod_TS2_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000285 0.000367 0.000368 Ang= -0.07 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) = -0.372741249737E-02 A.U. after 15 cycles NFock= 14 Conv=0.27D-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 0.000146636 0.000055761 -0.000059444 2 6 -0.000016661 0.000046449 -0.000053081 3 6 -0.000101679 -0.000040647 -0.000019083 4 6 0.000195022 0.000018369 -0.000100833 5 1 0.000001190 -0.000000148 -0.000001778 6 6 0.000025347 0.000003510 0.000018951 7 6 0.000029133 -0.000008045 0.000029258 8 6 -0.000005703 -0.000036055 -0.000004457 9 6 -0.000020633 0.000025823 -0.000007210 10 1 -0.000000538 -0.000000873 -0.000000625 11 1 0.000000090 0.000000679 -0.000000311 12 1 0.000001245 0.000000201 -0.000000333 13 16 -0.000132942 -0.000144931 0.000092177 14 8 -0.000042088 0.000055246 0.000146721 15 8 -0.000021514 -0.000001996 0.000008803 16 1 -0.000003341 -0.000015570 -0.000025747 17 1 0.000020050 0.000032607 -0.000035080 18 1 -0.000050932 0.000005438 -0.000006932 19 1 -0.000022681 0.000004181 0.000019006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195022 RMS 0.000056324 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 0.000595138 RMS 0.000136614 Search for a saddle point. Step number 3 out of a maximum of 96 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 --- -0.07987 0.00394 0.00782 0.00910 0.01130 Eigenvalues --- 0.01614 0.01750 0.02234 0.02286 0.02440 Eigenvalues --- 0.02593 0.02762 0.03045 0.03252 0.04601 Eigenvalues --- 0.04951 0.06478 0.07177 0.07824 0.08575 Eigenvalues --- 0.10264 0.10760 0.10947 0.11138 0.11234 Eigenvalues --- 0.11457 0.14301 0.14873 0.15072 0.16506 Eigenvalues --- 0.20552 0.23584 0.25792 0.26254 0.26381 Eigenvalues --- 0.26598 0.27405 0.27500 0.28008 0.28065 Eigenvalues --- 0.29589 0.40757 0.41692 0.42499 0.45670 Eigenvalues --- 0.49686 0.62204 0.63446 0.66454 0.70688 Eigenvalues --- 0.88341 Eigenvectors required to have negative eigenvalues: R8 D1 D2 R18 A28 1 0.71095 -0.30350 -0.25838 -0.22839 0.17133 R1 R6 R4 D15 D13 1 -0.16947 -0.14601 0.14159 0.14136 0.12828 RFO step: Lambda0=3.674759746D-06 Lambda=-6.08230076D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00431043 RMS(Int)= 0.00001499 Iteration 2 RMS(Cart)= 0.00002333 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59266 0.00008 0.00000 0.00004 0.00004 2.59269 R2 2.05052 -0.00003 0.00000 0.00009 0.00009 2.05061 R3 2.04581 -0.00003 0.00000 0.00005 0.00005 2.04585 R4 2.75747 -0.00013 0.00000 0.00028 0.00028 2.75775 R5 2.76098 -0.00003 0.00000 -0.00003 -0.00003 2.76095 R6 2.59037 -0.00005 0.00000 -0.00048 -0.00048 2.58989 R7 2.75637 -0.00005 0.00000 0.00020 0.00020 2.75657 R8 3.91949 -0.00028 0.00000 0.00936 0.00936 3.92885 R9 2.04804 0.00001 0.00000 0.00001 0.00001 2.04804 R10 2.04841 -0.00001 0.00000 -0.00016 -0.00016 2.04826 R11 2.05837 0.00000 0.00000 0.00003 0.00003 2.05840 R12 2.55926 0.00003 0.00000 -0.00002 -0.00002 2.55923 R13 2.55912 0.00003 0.00000 -0.00007 -0.00007 2.55904 R14 2.06099 0.00000 0.00000 0.00002 0.00002 2.06102 R15 2.73622 0.00001 0.00000 0.00005 0.00005 2.73627 R16 2.05538 0.00000 0.00000 0.00004 0.00004 2.05542 R17 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R18 2.74806 0.00008 0.00000 -0.00039 -0.00039 2.74768 R19 2.69840 -0.00002 0.00000 -0.00003 -0.00003 2.69837 A1 2.14649 0.00001 0.00000 -0.00007 -0.00007 2.14642 A2 2.12617 0.00001 0.00000 0.00012 0.00012 2.12630 A3 1.94786 -0.00001 0.00000 0.00002 0.00002 1.94789 A4 2.12234 -0.00014 0.00000 0.00001 0.00001 2.12235 A5 2.10320 0.00012 0.00000 -0.00014 -0.00014 2.10306 A6 2.05096 0.00002 0.00000 0.00015 0.00015 2.05110 A7 2.10991 -0.00038 0.00000 0.00048 0.00048 2.11038 A8 2.06246 0.00007 0.00000 -0.00028 -0.00028 2.06218 A9 2.10296 0.00031 0.00000 0.00001 0.00001 2.10297 A10 1.67293 -0.00054 0.00000 -0.00039 -0.00039 1.67254 A11 2.13156 0.00007 0.00000 -0.00071 -0.00071 2.13085 A12 2.16405 -0.00007 0.00000 0.00091 0.00091 2.16496 A13 1.72715 0.00043 0.00000 0.00432 0.00432 1.73146 A14 1.43623 0.00004 0.00000 -0.00609 -0.00609 1.43014 A15 1.97800 0.00001 0.00000 0.00014 0.00014 1.97814 A16 2.04213 0.00002 0.00000 0.00001 0.00001 2.04214 A17 2.12243 -0.00004 0.00000 0.00000 0.00000 2.12244 A18 2.11845 0.00002 0.00000 -0.00001 -0.00001 2.11845 A19 2.12375 -0.00005 0.00000 0.00010 0.00010 2.12385 A20 2.04212 0.00003 0.00000 -0.00007 -0.00007 2.04205 A21 2.11726 0.00002 0.00000 -0.00003 -0.00003 2.11723 A22 2.09754 0.00000 0.00000 0.00007 0.00007 2.09761 A23 2.12716 0.00000 0.00000 -0.00003 -0.00003 2.12714 A24 2.05848 0.00000 0.00000 -0.00005 -0.00005 2.05844 A25 2.10881 0.00000 0.00000 -0.00005 -0.00005 2.10876 A26 2.12105 0.00000 0.00000 0.00004 0.00004 2.12108 A27 2.05333 0.00000 0.00000 0.00001 0.00001 2.05334 A28 2.24629 0.00001 0.00000 0.00066 0.00066 2.24696 A29 2.12772 -0.00060 0.00000 0.00050 0.00050 2.12822 D1 0.49785 0.00003 0.00000 -0.00105 -0.00105 0.49679 D2 -2.77094 -0.00005 0.00000 -0.00090 -0.00090 -2.77184 D3 -3.04817 0.00008 0.00000 -0.00081 -0.00081 -3.04898 D4 -0.03377 0.00000 0.00000 -0.00065 -0.00065 -0.03442 D5 -0.00378 -0.00008 0.00000 -0.00198 -0.00198 -0.00575 D6 3.00401 -0.00012 0.00000 -0.00016 -0.00016 3.00385 D7 -3.02183 -0.00001 0.00000 -0.00211 -0.00211 -3.02394 D8 -0.01404 -0.00006 0.00000 -0.00029 -0.00029 -0.01433 D9 0.13157 0.00007 0.00000 -0.00011 -0.00011 0.13146 D10 -3.02960 0.00010 0.00000 0.00009 0.00009 -3.02952 D11 -3.13214 -0.00001 0.00000 0.00003 0.00003 -3.13211 D12 -0.01013 0.00001 0.00000 0.00023 0.00023 -0.00990 D13 1.08079 -0.00036 0.00000 -0.00268 -0.00268 1.07811 D14 2.90345 -0.00019 0.00000 0.00210 0.00210 2.90554 D15 -0.39633 -0.00004 0.00000 0.00490 0.00490 -0.39142 D16 -1.92389 -0.00030 0.00000 -0.00452 -0.00452 -1.92841 D17 -0.10124 -0.00012 0.00000 0.00026 0.00026 -0.10098 D18 2.88218 0.00002 0.00000 0.00306 0.00306 2.88524 D19 0.02959 0.00007 0.00000 0.00009 0.00009 0.02968 D20 -3.12316 0.00005 0.00000 0.00032 0.00032 -3.12284 D21 3.03793 -0.00003 0.00000 0.00194 0.00194 3.03987 D22 -0.11483 -0.00005 0.00000 0.00217 0.00217 -0.11265 D23 -0.99503 0.00009 0.00000 0.01089 0.01089 -0.98414 D24 3.12614 0.00006 0.00000 0.01073 0.01073 3.13686 D25 1.16202 0.00007 0.00000 0.01165 0.01165 1.17368 D26 0.02018 0.00003 0.00000 0.00004 0.00004 0.02023 D27 -3.12229 0.00000 0.00000 -0.00007 -0.00007 -3.12235 D28 3.14134 0.00005 0.00000 0.00026 0.00026 -3.14159 D29 -0.00113 0.00002 0.00000 0.00015 0.00015 -0.00099 D30 -0.02051 -0.00003 0.00000 0.00018 0.00018 -0.02033 D31 3.12314 -0.00002 0.00000 0.00026 0.00026 3.12341 D32 3.13272 -0.00001 0.00000 -0.00006 -0.00006 3.13266 D33 -0.00681 0.00000 0.00000 0.00002 0.00002 -0.00679 D34 -0.00481 -0.00002 0.00000 -0.00026 -0.00026 -0.00507 D35 3.13763 0.00001 0.00000 -0.00015 -0.00015 3.13747 D36 3.13480 -0.00003 0.00000 -0.00034 -0.00034 3.13446 D37 -0.00595 0.00000 0.00000 -0.00023 -0.00023 -0.00618 D38 -1.81425 0.00003 0.00000 -0.01249 -0.01249 -1.82674 Item Value Threshold Converged? Maximum Force 0.000595 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.023943 0.001800 NO RMS Displacement 0.004303 0.001200 NO Predicted change in Energy=-1.204153D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.615172 -1.094128 1.075796 2 6 0 -0.594339 -0.623138 0.631252 3 6 0 -0.869566 0.806771 0.534956 4 6 0 0.075853 1.731585 0.894400 5 1 0 -1.383865 -2.606477 0.173651 6 6 0 -1.593552 -1.540932 0.089186 7 6 0 -2.109026 1.227285 -0.109059 8 6 0 -3.006867 0.328964 -0.578870 9 6 0 -2.740404 -1.090315 -0.472748 10 1 0 -2.287226 2.300452 -0.186904 11 1 0 -3.939628 0.638944 -1.044612 12 1 0 -3.493146 -1.776761 -0.860861 13 16 0 1.976818 -0.203664 -0.614261 14 8 0 1.481171 1.160493 -0.527366 15 8 0 3.239859 -0.723716 -0.198072 16 1 0 1.242572 -0.546810 1.771735 17 1 0 0.853989 -2.150058 1.069360 18 1 0 -0.016577 2.779913 0.635482 19 1 0 0.899485 1.526780 1.568570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371994 0.000000 3 C 2.471917 1.459337 0.000000 4 C 2.882433 2.462341 1.370510 0.000000 5 H 2.664059 2.183204 3.470635 4.633469 0.000000 6 C 2.459978 1.461029 2.496914 3.760937 1.089260 7 C 3.770158 2.503278 1.458714 2.456612 3.911971 8 C 4.228744 2.862025 2.457023 3.693377 3.437621 9 C 3.695658 2.458183 2.848585 4.214678 2.134661 10 H 4.641282 3.476007 2.182183 2.660257 5.002401 11 H 5.314684 3.948712 3.456658 4.591048 4.306837 12 H 4.592919 3.458371 3.937781 5.303507 2.491527 13 S 2.345911 2.887578 3.231653 3.104016 4.205770 14 O 2.898862 2.971780 2.603769 2.079059 4.784341 15 O 2.940906 3.924152 4.446021 4.151257 5.006175 16 H 1.085135 2.163509 2.796950 2.705925 3.700577 17 H 1.082619 2.149669 3.463968 3.962734 2.453284 18 H 3.949832 3.451751 2.151972 1.083778 5.576375 19 H 2.681943 2.780688 2.171707 1.083891 4.923748 6 7 8 9 10 6 C 0.000000 7 C 2.822772 0.000000 8 C 2.437267 1.354187 0.000000 9 C 1.354288 2.429440 1.447970 0.000000 10 H 3.913265 1.090643 2.135015 3.432838 0.000000 11 H 3.397268 2.138343 1.087679 2.180712 2.495337 12 H 2.136975 3.391945 2.179464 1.090166 4.304896 13 S 3.876940 4.358550 5.012191 4.801911 4.963396 14 O 4.139052 3.615101 4.564710 4.784434 3.951739 15 O 4.910420 5.694287 6.346238 5.997782 6.300348 16 H 3.444248 4.232966 4.934577 4.604041 4.939903 17 H 2.705962 4.644844 4.875287 4.052260 5.590391 18 H 4.631953 2.709859 4.052609 4.860665 2.462123 19 H 4.220742 3.457639 4.615826 4.925947 3.719594 11 12 13 14 15 11 H 0.000000 12 H 2.463482 0.000000 13 S 5.991621 5.697012 0.000000 14 O 5.470340 5.786407 1.454008 0.000000 15 O 7.356529 6.847010 1.427916 2.598396 0.000000 16 H 6.016063 5.556111 2.519890 2.873617 2.810799 17 H 5.935164 4.771026 2.807806 3.728624 3.055030 18 H 4.774599 5.923585 3.799633 2.493589 4.855369 19 H 5.570816 6.009220 2.986609 2.205782 3.696365 16 17 18 19 16 H 0.000000 17 H 1.792968 0.000000 18 H 3.734114 5.025012 0.000000 19 H 2.111577 3.710852 1.811122 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633200 -1.040667 1.106772 2 6 0 -0.583747 -0.604799 0.646960 3 6 0 -0.885932 0.816545 0.512320 4 6 0 0.040580 1.768442 0.849610 5 1 0 -1.333894 -2.614255 0.239839 6 6 0 -1.563630 -1.555516 0.126794 7 6 0 -2.131261 1.196142 -0.145637 8 6 0 -3.010381 0.268731 -0.593836 9 6 0 -2.717190 -1.141897 -0.449674 10 1 0 -2.329683 2.263277 -0.252189 11 1 0 -3.947493 0.548420 -1.069906 12 1 0 -3.455526 -1.852616 -0.821428 13 16 0 1.982647 -0.169045 -0.602780 14 8 0 1.460791 1.187177 -0.553109 15 8 0 3.254136 -0.653670 -0.169886 16 1 0 1.247953 -0.463307 1.789600 17 1 0 0.892150 -2.091631 1.128768 18 1 0 -0.071071 2.807631 0.562917 19 1 0 0.865952 1.597265 1.530990 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0106043 0.6911852 0.5920725 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 337.3240842031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_2\exo_prod_TS2_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001587 0.000057 -0.000469 Ang= 0.19 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) = -0.372669059976E-02 A.U. after 15 cycles NFock= 14 Conv=0.31D-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 -0.000069291 -0.000019719 0.000029401 2 6 0.000031772 -0.000019152 0.000005223 3 6 -0.000011040 0.000022353 0.000101410 4 6 0.000013564 -0.000029857 -0.000058778 5 1 -0.000002653 -0.000000082 0.000004052 6 6 -0.000015555 -0.000004030 -0.000007041 7 6 -0.000012267 0.000000422 -0.000020511 8 6 0.000003362 0.000020869 -0.000000748 9 6 0.000013702 -0.000014824 0.000001327 10 1 -0.000003341 -0.000000085 0.000005778 11 1 -0.000001557 -0.000000013 0.000004271 12 1 -0.000000350 -0.000000485 0.000000737 13 16 0.000120281 0.000091744 -0.000135465 14 8 -0.000048540 -0.000008300 -0.000030429 15 8 -0.000000094 -0.000003395 0.000030011 16 1 -0.000016923 -0.000005786 0.000043394 17 1 -0.000010349 -0.000021189 0.000009452 18 1 0.000046053 0.000001091 -0.000030501 19 1 -0.000036773 -0.000009565 0.000048415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135465 RMS 0.000037441 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 0.000437694 RMS 0.000091693 Search for a saddle point. Step number 4 out of a maximum of 96 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 --- -0.09424 0.00602 0.00787 0.00909 0.01130 Eigenvalues --- 0.01635 0.01921 0.02269 0.02283 0.02474 Eigenvalues --- 0.02620 0.02783 0.03045 0.03272 0.04595 Eigenvalues --- 0.04974 0.06477 0.07179 0.07878 0.08587 Eigenvalues --- 0.10268 0.10762 0.10947 0.11144 0.11235 Eigenvalues --- 0.11566 0.14301 0.14873 0.15074 0.16506 Eigenvalues --- 0.20572 0.23922 0.25812 0.26254 0.26384 Eigenvalues --- 0.26615 0.27408 0.27500 0.28024 0.28067 Eigenvalues --- 0.29642 0.40764 0.41702 0.42535 0.45681 Eigenvalues --- 0.49708 0.62319 0.63446 0.66470 0.70704 Eigenvalues --- 0.88883 Eigenvectors required to have negative eigenvalues: R8 D1 D2 R18 R1 1 0.72727 -0.28067 -0.23756 -0.22820 -0.16870 A28 D15 R6 R4 D18 1 0.16270 0.15938 -0.14709 0.14173 0.12684 RFO step: Lambda0=8.915468661D-07 Lambda=-3.14377066D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00204799 RMS(Int)= 0.00000341 Iteration 2 RMS(Cart)= 0.00000481 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59269 -0.00004 0.00000 -0.00023 -0.00023 2.59246 R2 2.05061 0.00002 0.00000 -0.00011 -0.00011 2.05050 R3 2.04585 0.00002 0.00000 -0.00004 -0.00004 2.04581 R4 2.75775 0.00008 0.00000 0.00005 0.00005 2.75779 R5 2.76095 0.00002 0.00000 0.00013 0.00013 2.76108 R6 2.58989 0.00005 0.00000 0.00009 0.00009 2.58998 R7 2.75657 0.00003 0.00000 -0.00002 -0.00002 2.75655 R8 3.92885 0.00012 0.00000 -0.00360 -0.00360 3.92525 R9 2.04804 0.00000 0.00000 0.00002 0.00002 2.04806 R10 2.04826 0.00000 0.00000 0.00004 0.00004 2.04830 R11 2.05840 0.00000 0.00000 -0.00001 -0.00001 2.05839 R12 2.55923 -0.00002 0.00000 -0.00005 -0.00005 2.55918 R13 2.55904 -0.00002 0.00000 -0.00002 -0.00002 2.55903 R14 2.06102 0.00000 0.00000 -0.00001 -0.00001 2.06101 R15 2.73627 0.00000 0.00000 0.00005 0.00005 2.73631 R16 2.05542 0.00000 0.00000 -0.00002 -0.00002 2.05540 R17 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06011 R18 2.74768 -0.00004 0.00000 -0.00010 -0.00010 2.74758 R19 2.69837 0.00001 0.00000 -0.00006 -0.00006 2.69830 A1 2.14642 -0.00001 0.00000 0.00018 0.00018 2.14660 A2 2.12630 -0.00001 0.00000 0.00004 0.00004 2.12633 A3 1.94789 0.00001 0.00000 0.00006 0.00006 1.94795 A4 2.12235 0.00010 0.00000 0.00019 0.00019 2.12253 A5 2.10306 -0.00008 0.00000 -0.00005 -0.00005 2.10301 A6 2.05110 -0.00002 0.00000 -0.00013 -0.00013 2.05098 A7 2.11038 0.00021 0.00000 -0.00025 -0.00025 2.11014 A8 2.06218 -0.00004 0.00000 0.00008 0.00008 2.06226 A9 2.10297 -0.00017 0.00000 0.00002 0.00002 2.10299 A10 1.67254 0.00038 0.00000 0.00048 0.00048 1.67303 A11 2.13085 -0.00003 0.00000 0.00032 0.00032 2.13117 A12 2.16496 0.00001 0.00000 -0.00057 -0.00057 2.16439 A13 1.73146 -0.00032 0.00000 -0.00262 -0.00262 1.72884 A14 1.43014 0.00001 0.00000 0.00307 0.00307 1.43321 A15 1.97814 0.00001 0.00000 0.00010 0.00010 1.97824 A16 2.04214 -0.00001 0.00000 -0.00006 -0.00006 2.04208 A17 2.12244 0.00002 0.00000 0.00005 0.00005 2.12249 A18 2.11845 -0.00001 0.00000 0.00000 0.00000 2.11845 A19 2.12385 0.00003 0.00000 0.00001 0.00001 2.12386 A20 2.04205 -0.00001 0.00000 -0.00002 -0.00002 2.04203 A21 2.11723 -0.00002 0.00000 0.00001 0.00001 2.11724 A22 2.09761 0.00000 0.00000 -0.00003 -0.00003 2.09758 A23 2.12714 0.00000 0.00000 0.00003 0.00003 2.12717 A24 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 A25 2.10876 0.00000 0.00000 0.00002 0.00002 2.10878 A26 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 A27 2.05334 0.00000 0.00000 -0.00003 -0.00003 2.05332 A28 2.24696 -0.00002 0.00000 -0.00007 -0.00007 2.24688 A29 2.12822 0.00044 0.00000 0.00008 0.00008 2.12830 D1 0.49679 0.00001 0.00000 -0.00017 -0.00017 0.49662 D2 -2.77184 0.00006 0.00000 -0.00007 -0.00007 -2.77191 D3 -3.04898 -0.00004 0.00000 0.00071 0.00071 -3.04827 D4 -0.03442 0.00001 0.00000 0.00081 0.00081 -0.03362 D5 -0.00575 0.00007 0.00000 0.00158 0.00158 -0.00417 D6 3.00385 0.00008 0.00000 0.00030 0.00030 3.00415 D7 -3.02394 0.00002 0.00000 0.00149 0.00149 -3.02245 D8 -0.01433 0.00004 0.00000 0.00021 0.00021 -0.01413 D9 0.13146 -0.00005 0.00000 -0.00008 -0.00008 0.13138 D10 -3.02952 -0.00007 0.00000 -0.00024 -0.00024 -3.02976 D11 -3.13211 0.00001 0.00000 0.00003 0.00003 -3.13208 D12 -0.00990 -0.00001 0.00000 -0.00013 -0.00013 -0.01003 D13 1.07811 0.00024 0.00000 0.00079 0.00079 1.07891 D14 2.90554 0.00010 0.00000 -0.00197 -0.00197 2.90357 D15 -0.39142 -0.00003 0.00000 -0.00321 -0.00321 -0.39464 D16 -1.92841 0.00021 0.00000 0.00210 0.00210 -1.92631 D17 -0.10098 0.00008 0.00000 -0.00066 -0.00066 -0.10164 D18 2.88524 -0.00006 0.00000 -0.00191 -0.00191 2.88333 D19 0.02968 -0.00004 0.00000 -0.00008 -0.00008 0.02960 D20 -3.12284 -0.00003 0.00000 -0.00033 -0.00033 -3.12317 D21 3.03987 0.00000 0.00000 -0.00138 -0.00138 3.03849 D22 -0.11265 0.00002 0.00000 -0.00162 -0.00162 -0.11428 D23 -0.98414 -0.00002 0.00000 -0.00478 -0.00478 -0.98892 D24 3.13686 -0.00002 0.00000 -0.00463 -0.00463 3.13223 D25 1.17368 -0.00005 0.00000 -0.00531 -0.00531 1.16836 D26 0.02023 -0.00002 0.00000 -0.00008 -0.00008 0.02015 D27 -3.12235 0.00001 0.00000 0.00003 0.00003 -3.12232 D28 -3.14159 -0.00003 0.00000 -0.00025 -0.00025 3.14134 D29 -0.00099 -0.00001 0.00000 -0.00014 -0.00014 -0.00113 D30 -0.02033 0.00001 0.00000 -0.00013 -0.00013 -0.02046 D31 3.12341 0.00001 0.00000 -0.00025 -0.00025 3.12316 D32 3.13266 0.00000 0.00000 0.00013 0.00013 3.13279 D33 -0.00679 0.00000 0.00000 0.00001 0.00001 -0.00678 D34 -0.00507 0.00001 0.00000 0.00022 0.00022 -0.00485 D35 3.13747 -0.00001 0.00000 0.00011 0.00011 3.13758 D36 3.13446 0.00002 0.00000 0.00033 0.00033 3.13479 D37 -0.00618 0.00000 0.00000 0.00022 0.00022 -0.00596 D38 -1.82674 0.00006 0.00000 0.00672 0.00672 -1.82001 Item Value Threshold Converged? Maximum Force 0.000438 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.010506 0.001800 NO RMS Displacement 0.002049 0.001200 NO Predicted change in Energy=-1.126111D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.614494 -1.095255 1.076096 2 6 0 -0.594634 -0.623749 0.631440 3 6 0 -0.869492 0.806258 0.535152 4 6 0 0.077000 1.730613 0.893139 5 1 0 -1.384872 -2.606786 0.173659 6 6 0 -1.594197 -1.541175 0.089207 7 6 0 -2.108883 1.227204 -0.108685 8 6 0 -3.007052 0.329216 -0.578479 9 6 0 -2.740907 -1.090169 -0.472639 10 1 0 -2.286854 2.300429 -0.186192 11 1 0 -3.939870 0.639493 -1.043885 12 1 0 -3.493858 -1.776343 -0.860818 13 16 0 1.978531 -0.201953 -0.614707 14 8 0 1.478711 1.160754 -0.529900 15 8 0 3.241645 -0.718157 -0.194086 16 1 0 1.242178 -0.548377 1.772035 17 1 0 0.853143 -2.151195 1.069002 18 1 0 -0.013992 2.778718 0.632777 19 1 0 0.899632 1.525660 1.568520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371870 0.000000 3 C 2.471960 1.459362 0.000000 4 C 2.882343 2.462234 1.370559 0.000000 5 H 2.663941 2.183226 3.470614 4.633330 0.000000 6 C 2.459900 1.461100 2.496899 3.760824 1.089255 7 C 3.770186 2.503350 1.458702 2.456655 3.911955 8 C 4.228750 2.862133 2.457012 3.693365 3.437628 9 C 3.695582 2.458257 2.848556 4.214589 2.134634 10 H 4.641321 3.476054 2.182155 2.660348 5.002382 11 H 5.314687 3.948809 3.456644 4.591061 4.306827 12 H 4.592828 3.458440 3.937748 5.303407 2.491506 13 S 2.348915 2.889978 3.232631 3.102295 4.209183 14 O 2.900977 2.971855 2.602703 2.077154 4.784293 15 O 2.942361 3.925231 4.444893 4.146505 5.010670 16 H 1.085078 2.163451 2.797154 2.706270 3.700439 17 H 1.082596 2.149561 3.463957 3.962545 2.453143 18 H 3.949581 3.451656 2.152211 1.083786 5.576177 19 H 2.681973 2.780451 2.171449 1.083914 4.923587 6 7 8 9 10 6 C 0.000000 7 C 2.822762 0.000000 8 C 2.437278 1.354178 0.000000 9 C 1.354261 2.429431 1.447994 0.000000 10 H 3.913253 1.090639 2.135008 3.432837 0.000000 11 H 3.397263 2.138344 1.087669 2.180725 2.495357 12 H 2.136952 3.391925 2.179466 1.090162 4.304887 13 S 3.879871 4.359530 5.013930 4.804395 4.963775 14 O 4.138415 3.612847 4.562443 4.782793 3.949237 15 O 4.913551 5.693845 6.347516 6.000576 6.298907 16 H 3.444210 4.233132 4.934678 4.604028 4.940083 17 H 2.705845 4.644796 4.875217 4.052115 5.590354 18 H 4.631846 2.710264 4.052852 4.860689 2.462797 19 H 4.220548 3.457348 4.615546 4.925690 3.719271 11 12 13 14 15 11 H 0.000000 12 H 2.463474 0.000000 13 S 5.993304 5.699677 0.000000 14 O 5.467806 5.784677 1.453955 0.000000 15 O 7.357956 6.850642 1.427881 2.598272 0.000000 16 H 6.016150 5.556065 2.521659 2.876801 2.809328 17 H 5.935083 4.770864 2.810858 3.730527 3.058419 18 H 4.774933 5.923586 3.796152 2.489536 4.848816 19 H 5.570523 6.008965 2.985825 2.207227 3.691411 16 17 18 19 16 H 0.000000 17 H 1.792939 0.000000 18 H 3.734359 5.024566 0.000000 19 H 2.111963 3.710923 1.811209 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631623 -1.044607 1.105381 2 6 0 -0.584637 -0.606511 0.646241 3 6 0 -0.885302 0.815392 0.513835 4 6 0 0.043111 1.765530 0.851060 5 1 0 -1.337191 -2.614435 0.235901 6 6 0 -1.565709 -1.555260 0.124528 7 6 0 -2.130324 1.197465 -0.143243 8 6 0 -3.010583 0.271798 -0.592778 9 6 0 -2.718852 -1.139411 -0.451107 10 1 0 -2.327653 2.264998 -0.247787 11 1 0 -3.947574 0.553296 -1.067992 12 1 0 -3.458022 -1.848680 -0.823958 13 16 0 1.983957 -0.168591 -0.603767 14 8 0 1.459079 1.186404 -0.554008 15 8 0 3.255080 -0.650969 -0.167414 16 1 0 1.247210 -0.469243 1.789051 17 1 0 0.889546 -2.095846 1.125069 18 1 0 -0.066270 2.805021 0.564552 19 1 0 0.867409 1.592487 1.533305 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115567 0.6908560 0.5919424 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 337.3187025214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_2\exo_prod_TS2_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000738 0.000003 0.000206 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372779364199E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-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 0.000024877 0.000006327 -0.000004560 2 6 -0.000018758 0.000008383 -0.000007860 3 6 -0.000018401 -0.000024884 -0.000005064 4 6 0.000034892 0.000007087 -0.000024890 5 1 0.000000119 0.000000008 -0.000000353 6 6 0.000006367 0.000001132 0.000004138 7 6 0.000007944 0.000002936 0.000006376 8 6 -0.000002046 -0.000008505 -0.000001467 9 6 -0.000004886 0.000006205 -0.000002039 10 1 -0.000000064 -0.000000076 0.000000046 11 1 0.000000077 0.000000000 -0.000000170 12 1 0.000000142 0.000000064 -0.000000140 13 16 -0.000006437 -0.000032285 0.000007879 14 8 -0.000019255 0.000033534 0.000017567 15 8 -0.000000630 -0.000000914 0.000002508 16 1 -0.000001183 -0.000001061 -0.000000316 17 1 0.000001052 0.000001802 -0.000001434 18 1 -0.000002027 0.000001544 0.000004646 19 1 -0.000001785 -0.000001296 0.000005132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034892 RMS 0.000011376 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 0.000061641 RMS 0.000013090 Search for a saddle point. Step number 5 out of a maximum of 96 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 --- -0.09021 0.00558 0.00778 0.00905 0.01128 Eigenvalues --- 0.01630 0.01911 0.02264 0.02282 0.02470 Eigenvalues --- 0.02635 0.02782 0.03044 0.03264 0.04583 Eigenvalues --- 0.04969 0.06477 0.07177 0.07886 0.08571 Eigenvalues --- 0.10269 0.10762 0.10947 0.11145 0.11235 Eigenvalues --- 0.11572 0.14302 0.14874 0.15074 0.16506 Eigenvalues --- 0.20572 0.23965 0.25816 0.26254 0.26385 Eigenvalues --- 0.26619 0.27409 0.27500 0.28028 0.28068 Eigenvalues --- 0.29655 0.40765 0.41703 0.42545 0.45685 Eigenvalues --- 0.49709 0.62343 0.63446 0.66475 0.70709 Eigenvalues --- 0.89058 Eigenvectors required to have negative eigenvalues: R8 D1 D2 R18 R1 1 0.73199 -0.27461 -0.23319 -0.22626 -0.16571 A28 D15 R6 R4 D18 1 0.16380 0.16227 -0.14566 0.13960 0.12629 RFO step: Lambda0=5.309927092D-08 Lambda=-3.54009518D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019760 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59246 0.00002 0.00000 -0.00004 -0.00004 2.59242 R2 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R3 2.04581 0.00000 0.00000 -0.00001 -0.00001 2.04581 R4 2.75779 -0.00002 0.00000 0.00004 0.00004 2.75783 R5 2.76108 -0.00001 0.00000 0.00001 0.00001 2.76109 R6 2.58998 0.00001 0.00000 -0.00004 -0.00004 2.58994 R7 2.75655 -0.00001 0.00000 0.00002 0.00002 2.75656 R8 3.92525 -0.00004 0.00000 0.00056 0.00056 3.92582 R9 2.04806 0.00000 0.00000 -0.00001 -0.00001 2.04805 R10 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.55918 0.00001 0.00000 -0.00001 -0.00001 2.55917 R13 2.55903 0.00001 0.00000 -0.00001 -0.00001 2.55902 R14 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R15 2.73631 0.00000 0.00000 0.00001 0.00001 2.73633 R16 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R17 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R18 2.74758 0.00003 0.00000 -0.00003 -0.00003 2.74754 R19 2.69830 0.00000 0.00000 -0.00002 -0.00002 2.69828 A1 2.14660 0.00000 0.00000 0.00003 0.00003 2.14663 A2 2.12633 0.00000 0.00000 0.00003 0.00003 2.12637 A3 1.94795 0.00000 0.00000 0.00002 0.00002 1.94797 A4 2.12253 -0.00002 0.00000 -0.00001 -0.00001 2.12252 A5 2.10301 0.00002 0.00000 0.00001 0.00001 2.10302 A6 2.05098 0.00000 0.00000 0.00000 0.00000 2.05098 A7 2.11014 -0.00003 0.00000 0.00003 0.00003 2.11016 A8 2.06226 0.00001 0.00000 -0.00001 -0.00001 2.06225 A9 2.10299 0.00002 0.00000 -0.00001 -0.00001 2.10298 A10 1.67303 -0.00004 0.00000 0.00006 0.00006 1.67308 A11 2.13117 0.00001 0.00000 0.00003 0.00003 2.13120 A12 2.16439 -0.00001 0.00000 -0.00001 -0.00001 2.16438 A13 1.72884 0.00003 0.00000 0.00012 0.00012 1.72896 A14 1.43321 0.00000 0.00000 -0.00026 -0.00026 1.43295 A15 1.97824 0.00000 0.00000 -0.00001 -0.00001 1.97824 A16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A17 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A18 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A19 2.12386 -0.00001 0.00000 0.00000 0.00000 2.12387 A20 2.04203 0.00000 0.00000 -0.00001 -0.00001 2.04202 A21 2.11724 0.00000 0.00000 0.00000 0.00000 2.11724 A22 2.09758 0.00000 0.00000 0.00001 0.00001 2.09759 A23 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A24 2.05844 0.00000 0.00000 -0.00001 -0.00001 2.05843 A25 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A26 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A27 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A28 2.24688 0.00000 0.00000 0.00007 0.00007 2.24695 A29 2.12830 -0.00006 0.00000 -0.00003 -0.00003 2.12827 D1 0.49662 0.00000 0.00000 -0.00028 -0.00028 0.49634 D2 -2.77191 0.00000 0.00000 -0.00024 -0.00024 -2.77215 D3 -3.04827 0.00000 0.00000 -0.00001 -0.00001 -3.04828 D4 -0.03362 0.00000 0.00000 0.00003 0.00003 -0.03359 D5 -0.00417 -0.00001 0.00000 -0.00002 -0.00002 -0.00419 D6 3.00415 -0.00001 0.00000 0.00006 0.00006 3.00421 D7 -3.02245 0.00000 0.00000 -0.00006 -0.00006 -3.02251 D8 -0.01413 0.00000 0.00000 0.00002 0.00002 -0.01411 D9 0.13138 0.00001 0.00000 -0.00005 -0.00005 0.13133 D10 -3.02976 0.00001 0.00000 -0.00004 -0.00004 -3.02979 D11 -3.13208 0.00000 0.00000 -0.00001 -0.00001 -3.13208 D12 -0.01003 0.00000 0.00000 0.00000 0.00000 -0.01003 D13 1.07891 -0.00003 0.00000 -0.00004 -0.00004 1.07887 D14 2.90357 -0.00001 0.00000 0.00015 0.00015 2.90373 D15 -0.39464 0.00000 0.00000 0.00024 0.00024 -0.39439 D16 -1.92631 -0.00002 0.00000 -0.00012 -0.00012 -1.92643 D17 -0.10164 -0.00001 0.00000 0.00007 0.00007 -0.10157 D18 2.88333 0.00000 0.00000 0.00016 0.00016 2.88350 D19 0.02960 0.00000 0.00000 -0.00003 -0.00003 0.02957 D20 -3.12317 0.00000 0.00000 -0.00002 -0.00002 -3.12318 D21 3.03849 0.00000 0.00000 0.00005 0.00005 3.03854 D22 -0.11428 0.00000 0.00000 0.00006 0.00006 -0.11422 D23 -0.98892 0.00001 0.00000 0.00052 0.00052 -0.98840 D24 3.13223 0.00000 0.00000 0.00045 0.00045 3.13269 D25 1.16836 0.00000 0.00000 0.00050 0.00050 1.16887 D26 0.02015 0.00000 0.00000 -0.00001 -0.00001 0.02014 D27 -3.12232 0.00000 0.00000 -0.00001 -0.00001 -3.12233 D28 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D29 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D30 -0.02046 0.00000 0.00000 0.00002 0.00002 -0.02044 D31 3.12316 0.00000 0.00000 0.00001 0.00001 3.12317 D32 3.13279 0.00000 0.00000 0.00001 0.00001 3.13279 D33 -0.00678 0.00000 0.00000 0.00000 0.00000 -0.00678 D34 -0.00485 0.00000 0.00000 0.00000 0.00000 -0.00485 D35 3.13758 0.00000 0.00000 0.00000 0.00000 3.13758 D36 3.13479 0.00000 0.00000 0.00000 0.00000 3.13479 D37 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D38 -1.82001 0.00001 0.00000 -0.00047 -0.00047 -1.82048 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000998 0.001800 YES RMS Displacement 0.000198 0.001200 YES Predicted change in Energy= 8.849175D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3719 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0851 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0826 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4594 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4611 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3706 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4587 -DE/DX = 0.0 ! ! R8 R(4,14) 2.0772 -DE/DX = 0.0 ! ! R9 R(4,18) 1.0838 -DE/DX = 0.0 ! ! R10 R(4,19) 1.0839 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,9) 1.3543 -DE/DX = 0.0 ! ! R13 R(7,8) 1.3542 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0906 -DE/DX = 0.0 ! ! R15 R(8,9) 1.448 -DE/DX = 0.0 ! ! R16 R(8,11) 1.0877 -DE/DX = 0.0 ! ! R17 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R18 R(13,14) 1.454 -DE/DX = 0.0 ! ! R19 R(13,15) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,16) 122.9911 -DE/DX = 0.0 ! ! A2 A(2,1,17) 121.83 -DE/DX = 0.0 ! ! A3 A(16,1,17) 111.6091 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6121 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.4935 -DE/DX = 0.0 ! ! A6 A(3,2,6) 117.5122 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.9019 -DE/DX = 0.0 ! ! A8 A(2,3,7) 118.1588 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.4922 -DE/DX = 0.0 ! ! A10 A(3,4,14) 95.8574 -DE/DX = 0.0 ! ! A11 A(3,4,18) 122.1071 -DE/DX = 0.0 ! ! A12 A(3,4,19) 124.0104 -DE/DX = 0.0 ! ! A13 A(14,4,18) 99.0554 -DE/DX = 0.0 ! ! A14 A(14,4,19) 82.1169 -DE/DX = 0.0 ! ! A15 A(18,4,19) 113.3451 -DE/DX = 0.0 ! ! A16 A(2,6,5) 117.0025 -DE/DX = 0.0 ! ! A17 A(2,6,9) 121.6095 -DE/DX = 0.0 ! ! A18 A(5,6,9) 121.3783 -DE/DX = 0.0 ! ! A19 A(3,7,8) 121.6885 -DE/DX = 0.0 ! ! A20 A(3,7,10) 116.9994 -DE/DX = 0.0 ! ! A21 A(8,7,10) 121.3089 -DE/DX = 0.0 ! ! A22 A(7,8,9) 120.1825 -DE/DX = 0.0 ! ! A23 A(7,8,11) 121.8776 -DE/DX = 0.0 ! ! A24 A(9,8,11) 117.9398 -DE/DX = 0.0 ! ! A25 A(6,9,8) 120.8242 -DE/DX = 0.0 ! ! A26 A(6,9,12) 121.5294 -DE/DX = 0.0 ! ! A27 A(8,9,12) 117.6463 -DE/DX = 0.0 ! ! A28 A(14,13,15) 128.7369 -DE/DX = 0.0 ! ! A29 A(4,14,13) 121.9426 -DE/DX = -0.0001 ! ! D1 D(16,1,2,3) 28.4545 -DE/DX = 0.0 ! ! D2 D(16,1,2,6) -158.8188 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -174.6529 -DE/DX = 0.0 ! ! D4 D(17,1,2,6) -1.9262 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -0.239 -DE/DX = 0.0 ! ! D6 D(1,2,3,7) 172.1252 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -173.1737 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) -0.8095 -DE/DX = 0.0 ! ! D9 D(1,2,6,5) 7.5275 -DE/DX = 0.0 ! ! D10 D(1,2,6,9) -173.5922 -DE/DX = 0.0 ! ! D11 D(3,2,6,5) -179.4548 -DE/DX = 0.0 ! ! D12 D(3,2,6,9) -0.5746 -DE/DX = 0.0 ! ! D13 D(2,3,4,14) 61.8168 -DE/DX = 0.0 ! ! D14 D(2,3,4,18) 166.3626 -DE/DX = 0.0 ! ! D15 D(2,3,4,19) -22.6109 -DE/DX = 0.0 ! ! D16 D(7,3,4,14) -110.3695 -DE/DX = 0.0 ! ! D17 D(7,3,4,18) -5.8238 -DE/DX = 0.0 ! ! D18 D(7,3,4,19) 165.2027 -DE/DX = 0.0 ! ! D19 D(2,3,7,8) 1.6959 -DE/DX = 0.0 ! ! D20 D(2,3,7,10) -178.9443 -DE/DX = 0.0 ! ! D21 D(4,3,7,8) 174.0926 -DE/DX = 0.0 ! ! D22 D(4,3,7,10) -6.5476 -DE/DX = 0.0 ! ! D23 D(3,4,14,13) -56.661 -DE/DX = 0.0 ! ! D24 D(18,4,14,13) 179.4638 -DE/DX = 0.0 ! ! D25 D(19,4,14,13) 66.9423 -DE/DX = 0.0 ! ! D26 D(2,6,9,8) 1.1543 -DE/DX = 0.0 ! ! D27 D(2,6,9,12) -178.8959 -DE/DX = 0.0 ! ! D28 D(5,6,9,8) 179.9857 -DE/DX = 0.0 ! ! D29 D(5,6,9,12) -0.0645 -DE/DX = 0.0 ! ! D30 D(3,7,8,9) -1.1723 -DE/DX = 0.0 ! ! D31 D(3,7,8,11) 178.9439 -DE/DX = 0.0 ! ! D32 D(10,7,8,9) 179.4954 -DE/DX = 0.0 ! ! D33 D(10,7,8,11) -0.3884 -DE/DX = 0.0 ! ! D34 D(7,8,9,6) -0.2781 -DE/DX = 0.0 ! ! D35 D(7,8,9,12) 179.7701 -DE/DX = 0.0 ! ! D36 D(11,8,9,6) 179.6102 -DE/DX = 0.0 ! ! D37 D(11,8,9,12) -0.3415 -DE/DX = 0.0 ! ! D38 D(15,13,14,4) -104.2791 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.614494 -1.095255 1.076096 2 6 0 -0.594634 -0.623749 0.631440 3 6 0 -0.869492 0.806258 0.535152 4 6 0 0.077000 1.730613 0.893139 5 1 0 -1.384872 -2.606786 0.173659 6 6 0 -1.594197 -1.541175 0.089207 7 6 0 -2.108883 1.227204 -0.108685 8 6 0 -3.007052 0.329216 -0.578479 9 6 0 -2.740907 -1.090169 -0.472639 10 1 0 -2.286854 2.300429 -0.186192 11 1 0 -3.939870 0.639493 -1.043885 12 1 0 -3.493858 -1.776343 -0.860818 13 16 0 1.978531 -0.201953 -0.614707 14 8 0 1.478711 1.160754 -0.529900 15 8 0 3.241645 -0.718157 -0.194086 16 1 0 1.242178 -0.548377 1.772035 17 1 0 0.853143 -2.151195 1.069002 18 1 0 -0.013992 2.778718 0.632777 19 1 0 0.899632 1.525660 1.568520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371870 0.000000 3 C 2.471960 1.459362 0.000000 4 C 2.882343 2.462234 1.370559 0.000000 5 H 2.663941 2.183226 3.470614 4.633330 0.000000 6 C 2.459900 1.461100 2.496899 3.760824 1.089255 7 C 3.770186 2.503350 1.458702 2.456655 3.911955 8 C 4.228750 2.862133 2.457012 3.693365 3.437628 9 C 3.695582 2.458257 2.848556 4.214589 2.134634 10 H 4.641321 3.476054 2.182155 2.660348 5.002382 11 H 5.314687 3.948809 3.456644 4.591061 4.306827 12 H 4.592828 3.458440 3.937748 5.303407 2.491506 13 S 2.348915 2.889978 3.232631 3.102295 4.209183 14 O 2.900977 2.971855 2.602703 2.077154 4.784293 15 O 2.942361 3.925231 4.444893 4.146505 5.010670 16 H 1.085078 2.163451 2.797154 2.706270 3.700439 17 H 1.082596 2.149561 3.463957 3.962545 2.453143 18 H 3.949581 3.451656 2.152211 1.083786 5.576177 19 H 2.681973 2.780451 2.171449 1.083914 4.923587 6 7 8 9 10 6 C 0.000000 7 C 2.822762 0.000000 8 C 2.437278 1.354178 0.000000 9 C 1.354261 2.429431 1.447994 0.000000 10 H 3.913253 1.090639 2.135008 3.432837 0.000000 11 H 3.397263 2.138344 1.087669 2.180725 2.495357 12 H 2.136952 3.391925 2.179466 1.090162 4.304887 13 S 3.879871 4.359530 5.013930 4.804395 4.963775 14 O 4.138415 3.612847 4.562443 4.782793 3.949237 15 O 4.913551 5.693845 6.347516 6.000576 6.298907 16 H 3.444210 4.233132 4.934678 4.604028 4.940083 17 H 2.705845 4.644796 4.875217 4.052115 5.590354 18 H 4.631846 2.710264 4.052852 4.860689 2.462797 19 H 4.220548 3.457348 4.615546 4.925690 3.719271 11 12 13 14 15 11 H 0.000000 12 H 2.463474 0.000000 13 S 5.993304 5.699677 0.000000 14 O 5.467806 5.784677 1.453955 0.000000 15 O 7.357956 6.850642 1.427881 2.598272 0.000000 16 H 6.016150 5.556065 2.521659 2.876801 2.809328 17 H 5.935083 4.770864 2.810858 3.730527 3.058419 18 H 4.774933 5.923586 3.796152 2.489536 4.848816 19 H 5.570523 6.008965 2.985825 2.207227 3.691411 16 17 18 19 16 H 0.000000 17 H 1.792939 0.000000 18 H 3.734359 5.024566 0.000000 19 H 2.111963 3.710923 1.811209 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631623 -1.044607 1.105381 2 6 0 -0.584637 -0.606511 0.646241 3 6 0 -0.885302 0.815392 0.513835 4 6 0 0.043111 1.765530 0.851060 5 1 0 -1.337191 -2.614435 0.235901 6 6 0 -1.565709 -1.555260 0.124528 7 6 0 -2.130324 1.197465 -0.143243 8 6 0 -3.010583 0.271798 -0.592778 9 6 0 -2.718852 -1.139411 -0.451107 10 1 0 -2.327653 2.264998 -0.247787 11 1 0 -3.947574 0.553296 -1.067992 12 1 0 -3.458022 -1.848680 -0.823958 13 16 0 1.983957 -0.168591 -0.603767 14 8 0 1.459079 1.186404 -0.554008 15 8 0 3.255080 -0.650969 -0.167414 16 1 0 1.247210 -0.469243 1.789051 17 1 0 0.889546 -2.095846 1.125069 18 1 0 -0.066270 2.805021 0.564552 19 1 0 0.867409 1.592487 1.533305 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115567 0.6908560 0.5919424 ********************************************************************** 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 -- -1.16873 -1.10168 -1.08055 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74769 -0.71677 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59375 -0.56143 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44368 -0.43622 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38038 -0.34387 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13865 0.14012 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20568 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27920 0.28860 Alpha virt. eigenvalues -- 0.29450 0.29984 0.33105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.543534 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.795439 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142641 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.089016 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.839413 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.259817 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 4.069743 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.221166 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.055083 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856684 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.845513 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858730 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 S 4.801832 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.638801 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.633213 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.821412 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.823307 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852238 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.852419 Mulliken charges: 1 1 C -0.543534 2 C 0.204561 3 C -0.142641 4 C -0.089016 5 H 0.160587 6 C -0.259817 7 C -0.069743 8 C -0.221166 9 C -0.055083 10 H 0.143316 11 H 0.154487 12 H 0.141270 13 S 1.198168 14 O -0.638801 15 O -0.633213 16 H 0.178588 17 H 0.176693 18 H 0.147762 19 H 0.147581 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.188252 2 C 0.204561 3 C -0.142641 4 C 0.206327 6 C -0.099230 7 C 0.073573 8 C -0.066679 9 C 0.086187 13 S 1.198168 14 O -0.638801 15 O -0.633213 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8206 Y= 0.5585 Z= -0.3800 Tot= 2.9003 N-N= 3.373187025214D+02 E-N=-6.031541560299D+02 KE=-3.430477525477D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RPM6|ZDO|C8H8O2S1|LEM215|29-Jan-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,0.6144936759,-1.0952546612,1.0 760958338|C,-0.5946340954,-0.6237487888,0.6314395278|C,-0.8694922861,0 .8062579892,0.535152074|C,0.0769998234,1.7306126118,0.8931385236|H,-1. 384871542,-2.6067859677,0.1736588334|C,-1.5941971047,-1.541175279,0.08 92071487|C,-2.1088828356,1.2272040555,-0.1086853357|C,-3.0070521508,0. 3292155307,-0.5784788961|C,-2.7409074221,-1.0901685704,-0.4726393613|H ,-2.2868541959,2.3004294517,-0.186191948|H,-3.9398696158,0.6394934931, -1.04388465|H,-3.4938582514,-1.7763427228,-0.8608184843|S,1.9785312422 ,-0.2019534437,-0.6147073672|O,1.4787108283,1.1607542912,-0.5298998354 |O,3.2416448372,-0.7181569593,-0.1940855794|H,1.2421783175,-0.54837703 92,1.7720354892|H,0.8531432107,-2.1511954926,1.0690019764|H,-0.0139924 766,2.7787182428,0.6327773609|H,0.8996320412,1.5256602586,1.5685196896 ||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=9.197e-009|RMS F=1.138e-005|Dipole=-1.1058409,0.2436221,-0.140842|PG=C01 [X(C8H8O2S1) ]||@ YOU KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4. -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974 Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 29 20:48:37 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: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_2\exo_prod_TS2_lem215.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6144936759,-1.0952546612,1.0760958338 C,0,-0.5946340954,-0.6237487888,0.6314395278 C,0,-0.8694922861,0.8062579892,0.535152074 C,0,0.0769998234,1.7306126118,0.8931385236 H,0,-1.384871542,-2.6067859677,0.1736588334 C,0,-1.5941971047,-1.541175279,0.0892071487 C,0,-2.1088828356,1.2272040555,-0.1086853357 C,0,-3.0070521508,0.3292155307,-0.5784788961 C,0,-2.7409074221,-1.0901685704,-0.4726393613 H,0,-2.2868541959,2.3004294517,-0.186191948 H,0,-3.9398696158,0.6394934931,-1.04388465 H,0,-3.4938582514,-1.7763427228,-0.8608184843 S,0,1.9785312422,-0.2019534437,-0.6147073672 O,0,1.4787108283,1.1607542912,-0.5298998354 O,0,3.2416448372,-0.7181569593,-0.1940855794 H,0,1.2421783175,-0.5483770392,1.7720354892 H,0,0.8531432107,-2.1511954926,1.0690019764 H,0,-0.0139924766,2.7787182428,0.6327773609 H,0,0.8996320412,1.5256602586,1.5685196896 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3719 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.0851 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0826 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4594 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.4611 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3706 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.4587 calculate D2E/DX2 analytically ! ! R8 R(4,14) 2.0772 calculate D2E/DX2 analytically ! ! R9 R(4,18) 1.0838 calculate D2E/DX2 analytically ! ! R10 R(4,19) 1.0839 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(6,9) 1.3543 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.3542 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0906 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.448 calculate D2E/DX2 analytically ! ! R16 R(8,11) 1.0877 calculate D2E/DX2 analytically ! ! R17 R(9,12) 1.0902 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.454 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 122.9911 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 121.83 calculate D2E/DX2 analytically ! ! A3 A(16,1,17) 111.6091 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6121 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.4935 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 117.5122 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.9019 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 118.1588 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.4922 calculate D2E/DX2 analytically ! ! A10 A(3,4,14) 95.8574 calculate D2E/DX2 analytically ! ! A11 A(3,4,18) 122.1071 calculate D2E/DX2 analytically ! ! A12 A(3,4,19) 124.0104 calculate D2E/DX2 analytically ! ! A13 A(14,4,18) 99.0554 calculate D2E/DX2 analytically ! ! A14 A(14,4,19) 82.1169 calculate D2E/DX2 analytically ! ! A15 A(18,4,19) 113.3451 calculate D2E/DX2 analytically ! ! A16 A(2,6,5) 117.0025 calculate D2E/DX2 analytically ! ! A17 A(2,6,9) 121.6095 calculate D2E/DX2 analytically ! ! A18 A(5,6,9) 121.3783 calculate D2E/DX2 analytically ! ! A19 A(3,7,8) 121.6885 calculate D2E/DX2 analytically ! ! A20 A(3,7,10) 116.9994 calculate D2E/DX2 analytically ! ! A21 A(8,7,10) 121.3089 calculate D2E/DX2 analytically ! ! A22 A(7,8,9) 120.1825 calculate D2E/DX2 analytically ! ! A23 A(7,8,11) 121.8776 calculate D2E/DX2 analytically ! ! A24 A(9,8,11) 117.9398 calculate D2E/DX2 analytically ! ! A25 A(6,9,8) 120.8242 calculate D2E/DX2 analytically ! ! A26 A(6,9,12) 121.5294 calculate D2E/DX2 analytically ! ! A27 A(8,9,12) 117.6463 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 128.7369 calculate D2E/DX2 analytically ! ! A29 A(4,14,13) 121.9426 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 28.4545 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,6) -158.8188 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) -174.6529 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,6) -1.9262 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -0.239 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,7) 172.1252 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,4) -173.1737 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,7) -0.8095 calculate D2E/DX2 analytically ! ! D9 D(1,2,6,5) 7.5275 calculate D2E/DX2 analytically ! ! D10 D(1,2,6,9) -173.5922 calculate D2E/DX2 analytically ! ! D11 D(3,2,6,5) -179.4548 calculate D2E/DX2 analytically ! ! D12 D(3,2,6,9) -0.5746 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,14) 61.8168 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,18) 166.3626 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,19) -22.6109 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,14) -110.3695 calculate D2E/DX2 analytically ! ! D17 D(7,3,4,18) -5.8238 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,19) 165.2027 calculate D2E/DX2 analytically ! ! D19 D(2,3,7,8) 1.6959 calculate D2E/DX2 analytically ! ! D20 D(2,3,7,10) -178.9443 calculate D2E/DX2 analytically ! ! D21 D(4,3,7,8) 174.0926 calculate D2E/DX2 analytically ! ! D22 D(4,3,7,10) -6.5476 calculate D2E/DX2 analytically ! ! D23 D(3,4,14,13) -56.661 calculate D2E/DX2 analytically ! ! D24 D(18,4,14,13) 179.4638 calculate D2E/DX2 analytically ! ! D25 D(19,4,14,13) 66.9423 calculate D2E/DX2 analytically ! ! D26 D(2,6,9,8) 1.1543 calculate D2E/DX2 analytically ! ! D27 D(2,6,9,12) -178.8959 calculate D2E/DX2 analytically ! ! D28 D(5,6,9,8) 179.9857 calculate D2E/DX2 analytically ! ! D29 D(5,6,9,12) -0.0645 calculate D2E/DX2 analytically ! ! D30 D(3,7,8,9) -1.1723 calculate D2E/DX2 analytically ! ! D31 D(3,7,8,11) 178.9439 calculate D2E/DX2 analytically ! ! D32 D(10,7,8,9) 179.4954 calculate D2E/DX2 analytically ! ! D33 D(10,7,8,11) -0.3884 calculate D2E/DX2 analytically ! ! D34 D(7,8,9,6) -0.2781 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,12) 179.7701 calculate D2E/DX2 analytically ! ! D36 D(11,8,9,6) 179.6102 calculate D2E/DX2 analytically ! ! D37 D(11,8,9,12) -0.3415 calculate D2E/DX2 analytically ! ! D38 D(15,13,14,4) -104.2791 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.614494 -1.095255 1.076096 2 6 0 -0.594634 -0.623749 0.631440 3 6 0 -0.869492 0.806258 0.535152 4 6 0 0.077000 1.730613 0.893139 5 1 0 -1.384872 -2.606786 0.173659 6 6 0 -1.594197 -1.541175 0.089207 7 6 0 -2.108883 1.227204 -0.108685 8 6 0 -3.007052 0.329216 -0.578479 9 6 0 -2.740907 -1.090169 -0.472639 10 1 0 -2.286854 2.300429 -0.186192 11 1 0 -3.939870 0.639493 -1.043885 12 1 0 -3.493858 -1.776343 -0.860818 13 16 0 1.978531 -0.201953 -0.614707 14 8 0 1.478711 1.160754 -0.529900 15 8 0 3.241645 -0.718157 -0.194086 16 1 0 1.242178 -0.548377 1.772035 17 1 0 0.853143 -2.151195 1.069002 18 1 0 -0.013992 2.778718 0.632777 19 1 0 0.899632 1.525660 1.568520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371870 0.000000 3 C 2.471960 1.459362 0.000000 4 C 2.882343 2.462234 1.370559 0.000000 5 H 2.663941 2.183226 3.470614 4.633330 0.000000 6 C 2.459900 1.461100 2.496899 3.760824 1.089255 7 C 3.770186 2.503350 1.458702 2.456655 3.911955 8 C 4.228750 2.862133 2.457012 3.693365 3.437628 9 C 3.695582 2.458257 2.848556 4.214589 2.134634 10 H 4.641321 3.476054 2.182155 2.660348 5.002382 11 H 5.314687 3.948809 3.456644 4.591061 4.306827 12 H 4.592828 3.458440 3.937748 5.303407 2.491506 13 S 2.348915 2.889978 3.232631 3.102295 4.209183 14 O 2.900977 2.971855 2.602703 2.077154 4.784293 15 O 2.942361 3.925231 4.444893 4.146505 5.010670 16 H 1.085078 2.163451 2.797154 2.706270 3.700439 17 H 1.082596 2.149561 3.463957 3.962545 2.453143 18 H 3.949581 3.451656 2.152211 1.083786 5.576177 19 H 2.681973 2.780451 2.171449 1.083914 4.923587 6 7 8 9 10 6 C 0.000000 7 C 2.822762 0.000000 8 C 2.437278 1.354178 0.000000 9 C 1.354261 2.429431 1.447994 0.000000 10 H 3.913253 1.090639 2.135008 3.432837 0.000000 11 H 3.397263 2.138344 1.087669 2.180725 2.495357 12 H 2.136952 3.391925 2.179466 1.090162 4.304887 13 S 3.879871 4.359530 5.013930 4.804395 4.963775 14 O 4.138415 3.612847 4.562443 4.782793 3.949237 15 O 4.913551 5.693845 6.347516 6.000576 6.298907 16 H 3.444210 4.233132 4.934678 4.604028 4.940083 17 H 2.705845 4.644796 4.875217 4.052115 5.590354 18 H 4.631846 2.710264 4.052852 4.860689 2.462797 19 H 4.220548 3.457348 4.615546 4.925690 3.719271 11 12 13 14 15 11 H 0.000000 12 H 2.463474 0.000000 13 S 5.993304 5.699677 0.000000 14 O 5.467806 5.784677 1.453955 0.000000 15 O 7.357956 6.850642 1.427881 2.598272 0.000000 16 H 6.016150 5.556065 2.521659 2.876801 2.809328 17 H 5.935083 4.770864 2.810858 3.730527 3.058419 18 H 4.774933 5.923586 3.796152 2.489536 4.848816 19 H 5.570523 6.008965 2.985825 2.207227 3.691411 16 17 18 19 16 H 0.000000 17 H 1.792939 0.000000 18 H 3.734359 5.024566 0.000000 19 H 2.111963 3.710923 1.811209 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631623 -1.044607 1.105381 2 6 0 -0.584637 -0.606511 0.646241 3 6 0 -0.885302 0.815392 0.513835 4 6 0 0.043111 1.765530 0.851060 5 1 0 -1.337191 -2.614435 0.235901 6 6 0 -1.565709 -1.555260 0.124528 7 6 0 -2.130324 1.197465 -0.143243 8 6 0 -3.010583 0.271798 -0.592778 9 6 0 -2.718852 -1.139411 -0.451107 10 1 0 -2.327653 2.264998 -0.247787 11 1 0 -3.947574 0.553296 -1.067992 12 1 0 -3.458022 -1.848680 -0.823958 13 16 0 1.983957 -0.168591 -0.603767 14 8 0 1.459079 1.186404 -0.554008 15 8 0 3.255080 -0.650969 -0.167414 16 1 0 1.247210 -0.469243 1.789051 17 1 0 0.889546 -2.095846 1.125069 18 1 0 -0.066270 2.805021 0.564552 19 1 0 0.867409 1.592487 1.533305 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115567 0.6908560 0.5919424 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 337.3187025214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_2\exo_prod_TS2_lem215.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) = -0.372779364420E-02 A.U. after 2 cycles NFock= 1 Conv=0.11D-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=3.23D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.13D-02 Max=7.45D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-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=5.50D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.15D-05 Max=1.02D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=5.79D-07 Max=3.80D-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=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.88D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.15 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 -- -1.16873 -1.10168 -1.08055 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74769 -0.71677 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59375 -0.56143 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44368 -0.43622 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38038 -0.34387 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13865 0.14012 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20568 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27920 0.28860 Alpha virt. eigenvalues -- 0.29450 0.29984 0.33105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.543534 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.795439 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142641 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.089016 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.839413 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.259817 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 4.069743 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.221166 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.055083 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856684 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.845513 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858730 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 S 4.801832 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.638801 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.633213 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.821412 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.823307 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852238 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.852419 Mulliken charges: 1 1 C -0.543534 2 C 0.204561 3 C -0.142641 4 C -0.089016 5 H 0.160587 6 C -0.259817 7 C -0.069743 8 C -0.221166 9 C -0.055083 10 H 0.143316 11 H 0.154487 12 H 0.141270 13 S 1.198168 14 O -0.638801 15 O -0.633213 16 H 0.178588 17 H 0.176693 18 H 0.147762 19 H 0.147581 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.188253 2 C 0.204561 3 C -0.142641 4 C 0.206327 6 C -0.099231 7 C 0.073573 8 C -0.066679 9 C 0.086187 13 S 1.198168 14 O -0.638801 15 O -0.633213 APT charges: 1 1 C -0.885690 2 C 0.489081 3 C -0.430333 4 C 0.039651 5 H 0.183926 6 C -0.407855 7 C 0.039268 8 C -0.439083 9 C 0.118657 10 H 0.161248 11 H 0.201011 12 H 0.172895 13 S 1.399886 14 O -0.536310 15 O -0.836004 16 H 0.186823 17 H 0.227703 18 H 0.185707 19 H 0.129395 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.471164 2 C 0.489081 3 C -0.430333 4 C 0.354753 6 C -0.223929 7 C 0.200516 8 C -0.238071 9 C 0.291552 13 S 1.399886 14 O -0.536310 15 O -0.836004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8206 Y= 0.5585 Z= -0.3800 Tot= 2.9003 N-N= 3.373187025214D+02 E-N=-6.031541560310D+02 KE=-3.430477525521D+01 Exact polarizability: 160.003 -11.119 117.246 17.437 0.062 47.193 Approx polarizability: 127.294 -14.942 106.594 18.796 -1.834 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 --- -352.1802 -1.0267 -0.6835 -0.0498 0.2113 0.5005 Low frequencies --- 1.5564 66.1177 96.0401 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2816075 37.4216878 41.2632956 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 -- -352.1802 66.1177 96.0401 Red. masses -- 7.2578 7.5133 5.8481 Frc consts -- 0.5304 0.0194 0.0318 IR Inten -- 33.3910 3.0393 0.9195 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.08 -0.27 0.02 0.07 0.13 0.04 0.07 0.15 2 6 0.00 0.02 -0.06 0.01 0.03 0.12 0.06 0.05 0.09 3 6 0.02 -0.06 -0.06 0.01 0.01 0.03 0.02 0.04 0.13 4 6 0.31 -0.10 -0.29 -0.03 0.04 0.10 0.04 0.05 0.03 5 1 0.00 0.02 0.03 0.00 -0.01 0.29 0.24 0.04 -0.21 6 6 0.02 0.02 0.02 0.04 -0.01 0.14 0.18 0.04 -0.12 7 6 0.05 -0.01 0.01 0.10 -0.03 -0.16 -0.01 0.03 0.17 8 6 0.01 -0.01 0.02 0.16 -0.06 -0.21 0.11 0.02 -0.03 9 6 -0.01 0.02 0.01 0.11 -0.05 -0.03 0.22 0.02 -0.22 10 1 0.05 -0.01 0.02 0.12 -0.04 -0.27 -0.11 0.03 0.33 11 1 0.00 0.03 0.05 0.23 -0.09 -0.38 0.11 0.00 -0.04 12 1 0.00 0.00 0.03 0.14 -0.08 -0.04 0.34 0.01 -0.43 13 16 -0.12 -0.04 0.11 -0.13 0.06 0.00 -0.13 -0.10 0.00 14 8 -0.23 0.06 0.24 0.04 0.11 0.24 -0.18 -0.11 -0.17 15 8 -0.02 0.05 0.02 -0.12 -0.22 -0.34 -0.09 0.04 0.03 16 1 -0.04 -0.06 0.07 0.03 0.11 0.08 0.01 0.09 0.17 17 1 0.14 0.06 -0.26 0.04 0.07 0.18 0.05 0.07 0.18 18 1 0.39 -0.14 -0.47 -0.01 0.03 0.07 0.01 0.05 0.02 19 1 -0.02 -0.04 0.14 -0.12 0.06 0.21 0.12 0.07 -0.06 4 5 6 A A A Frequencies -- 107.8135 158.3903 218.3424 Red. masses -- 4.9980 13.1295 5.5501 Frc consts -- 0.0342 0.1941 0.1559 IR Inten -- 3.9368 6.9538 38.9010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.14 0.02 -0.11 0.04 0.13 -0.18 -0.13 0.32 2 6 -0.03 -0.08 0.08 -0.10 0.04 0.05 -0.05 -0.10 0.06 3 6 0.06 -0.06 0.06 -0.11 0.03 0.01 0.09 -0.09 -0.07 4 6 0.07 -0.10 0.12 -0.07 0.03 -0.05 0.18 -0.11 -0.22 5 1 -0.27 -0.04 0.32 -0.07 0.05 -0.05 -0.02 -0.06 -0.21 6 6 -0.13 -0.02 0.16 -0.07 0.05 -0.03 -0.03 -0.05 -0.09 7 6 0.17 0.01 -0.11 -0.11 0.04 0.02 0.06 -0.03 0.03 8 6 0.14 0.07 -0.16 -0.09 0.05 -0.04 -0.03 0.02 0.10 9 6 -0.04 0.05 0.04 -0.05 0.05 -0.08 -0.02 0.01 -0.06 10 1 0.29 0.02 -0.22 -0.12 0.04 0.06 0.09 -0.02 0.07 11 1 0.24 0.12 -0.33 -0.08 0.04 -0.04 -0.08 0.08 0.25 12 1 -0.11 0.09 0.08 -0.01 0.05 -0.16 -0.01 0.05 -0.16 13 16 -0.03 0.01 -0.06 0.11 -0.14 0.18 -0.01 0.13 0.06 14 8 -0.16 -0.04 -0.10 -0.12 -0.22 0.12 0.04 0.13 -0.09 15 8 0.03 0.25 0.04 0.47 0.23 -0.49 -0.04 0.00 -0.08 16 1 0.06 -0.17 -0.05 -0.17 0.08 0.15 -0.15 -0.08 0.22 17 1 -0.07 -0.15 -0.02 -0.16 0.04 0.20 -0.17 -0.13 0.37 18 1 0.11 -0.09 0.17 -0.04 0.01 -0.14 0.22 -0.13 -0.33 19 1 0.06 -0.16 0.12 -0.11 0.06 0.00 0.12 -0.06 -0.13 7 8 9 A A A Frequencies -- 239.3014 291.8431 304.0400 Red. masses -- 3.7034 10.5495 10.8728 Frc consts -- 0.1250 0.5294 0.5922 IR Inten -- 8.3155 42.1457 109.4901 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.09 -0.06 -0.19 -0.05 0.12 0.18 2 6 -0.09 0.00 0.13 0.05 -0.02 -0.06 -0.01 0.03 0.03 3 6 -0.08 -0.01 0.12 0.01 -0.02 0.06 -0.04 0.01 -0.02 4 6 0.03 -0.02 -0.14 -0.07 0.05 0.06 0.05 -0.07 0.01 5 1 -0.22 0.00 0.38 -0.04 0.00 0.04 0.10 0.03 -0.16 6 6 -0.12 0.00 0.18 0.00 0.00 0.01 0.04 0.02 -0.05 7 6 -0.12 -0.01 0.19 0.03 0.00 0.01 0.01 0.03 -0.07 8 6 0.03 -0.01 -0.12 0.05 0.02 -0.06 -0.04 0.02 0.04 9 6 0.04 -0.01 -0.15 -0.03 0.01 0.06 0.01 0.02 0.01 10 1 -0.24 -0.01 0.42 0.07 0.00 -0.03 0.05 0.03 -0.16 11 1 0.10 0.00 -0.25 0.12 0.03 -0.18 -0.08 0.00 0.11 12 1 0.13 -0.01 -0.33 -0.10 0.02 0.19 0.02 0.02 0.00 13 16 0.08 0.04 -0.04 0.08 0.16 0.30 0.25 0.13 -0.20 14 8 0.05 0.03 -0.01 -0.26 0.00 -0.39 -0.47 -0.19 0.20 15 8 0.02 -0.06 0.02 0.00 -0.31 -0.11 -0.01 -0.22 0.09 16 1 0.06 -0.04 -0.11 0.02 -0.23 0.03 -0.02 0.30 -0.02 17 1 0.00 0.00 -0.16 0.11 -0.08 -0.43 0.03 0.15 0.34 18 1 0.06 -0.05 -0.28 -0.23 0.06 0.18 0.19 -0.07 -0.04 19 1 0.06 0.05 -0.14 0.05 0.10 -0.09 -0.14 -0.14 0.24 10 11 12 A A A Frequencies -- 348.0560 419.6529 436.5798 Red. masses -- 2.7385 2.6537 2.5805 Frc consts -- 0.1955 0.2754 0.2898 IR Inten -- 15.6624 4.4639 8.3213 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.24 0.01 -0.11 -0.08 -0.06 0.08 0.03 -0.02 2 6 -0.05 -0.01 -0.04 -0.06 0.15 0.03 0.03 -0.07 0.01 3 6 -0.06 -0.02 -0.02 0.00 0.15 -0.06 0.08 -0.07 -0.14 4 6 0.10 -0.21 0.11 0.13 -0.01 0.09 -0.09 0.01 0.03 5 1 -0.04 -0.03 0.03 0.12 0.06 0.14 -0.23 -0.04 0.29 6 6 -0.03 -0.03 0.00 0.03 0.04 0.07 -0.08 -0.02 0.13 7 6 -0.04 0.01 0.00 -0.04 0.01 -0.08 0.06 0.01 -0.05 8 6 -0.02 -0.01 -0.03 -0.03 -0.10 0.08 -0.07 0.05 0.13 9 6 -0.03 -0.01 -0.01 0.07 -0.09 -0.06 0.08 0.05 -0.15 10 1 -0.05 0.01 0.03 -0.13 -0.02 -0.16 0.08 0.02 0.02 11 1 -0.01 -0.01 -0.05 -0.14 -0.16 0.24 -0.24 0.07 0.47 12 1 -0.04 0.00 0.00 0.20 -0.14 -0.22 0.21 0.07 -0.48 13 16 0.00 -0.01 0.02 0.00 0.01 0.01 -0.01 0.00 0.01 14 8 0.05 0.04 -0.10 -0.01 0.00 -0.03 -0.02 -0.01 0.00 15 8 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 16 1 -0.14 0.46 0.00 0.06 -0.31 -0.04 0.08 0.15 -0.11 17 1 0.21 0.29 0.20 -0.34 -0.14 -0.22 0.13 0.04 0.13 18 1 0.28 -0.14 0.30 0.36 0.04 0.22 -0.20 0.02 0.09 19 1 0.06 -0.48 0.10 0.04 -0.28 0.13 -0.11 0.07 0.06 13 14 15 A A A Frequencies -- 448.2967 489.4146 558.2210 Red. masses -- 2.8242 4.8027 6.7799 Frc consts -- 0.3344 0.6778 1.2448 IR Inten -- 7.6051 0.5127 1.3808 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 -0.07 -0.14 0.15 -0.09 0.15 0.00 0.09 2 6 -0.09 -0.02 0.22 -0.18 -0.02 -0.08 0.15 0.05 0.05 3 6 -0.10 -0.03 0.19 0.15 0.07 0.10 0.16 0.02 0.06 4 6 -0.03 -0.03 -0.02 0.08 0.20 0.04 0.12 0.08 0.09 5 1 0.16 0.01 -0.39 -0.03 -0.11 -0.03 -0.13 0.31 0.00 6 6 0.02 0.02 -0.06 -0.13 -0.14 -0.06 -0.12 0.33 -0.05 7 6 0.07 -0.02 -0.14 0.18 -0.06 0.07 0.03 -0.35 0.02 8 6 -0.07 0.01 0.08 0.17 -0.08 0.11 -0.24 -0.08 -0.12 9 6 0.00 0.02 -0.02 -0.12 -0.16 -0.08 -0.25 -0.04 -0.13 10 1 0.30 -0.01 -0.52 0.11 -0.08 -0.03 0.01 -0.33 0.05 11 1 -0.08 0.03 0.12 0.18 0.08 0.14 -0.18 0.17 -0.07 12 1 0.11 0.02 -0.24 -0.18 -0.03 -0.17 -0.10 -0.22 -0.05 13 16 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 14 8 0.04 0.02 -0.04 -0.02 -0.02 0.01 0.00 0.01 -0.01 15 8 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 16 1 0.05 -0.02 -0.01 -0.28 0.36 -0.13 0.15 -0.01 0.10 17 1 0.14 0.05 -0.26 0.03 0.20 0.05 0.13 0.00 0.11 18 1 0.05 -0.09 -0.29 -0.11 0.16 -0.07 0.07 0.09 0.12 19 1 -0.07 0.08 0.05 0.15 0.41 0.00 0.14 0.10 0.08 16 17 18 A A A Frequencies -- 707.6405 712.7316 747.5507 Red. masses -- 1.4317 1.7129 1.1256 Frc consts -- 0.4224 0.5127 0.3706 IR Inten -- 21.3145 0.7789 7.5427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.02 0.01 -0.05 0.00 0.04 0.04 2 6 0.05 0.01 -0.10 -0.07 -0.01 0.16 -0.03 0.00 0.05 3 6 -0.05 0.01 0.11 0.07 0.00 -0.13 0.02 -0.01 -0.05 4 6 0.03 -0.02 -0.07 0.01 0.01 -0.02 0.00 0.00 -0.01 5 1 -0.05 0.01 0.13 0.23 -0.01 -0.49 -0.04 -0.01 0.08 6 6 -0.01 0.00 0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 7 6 -0.01 0.00 -0.02 -0.02 0.00 0.03 0.01 0.00 -0.01 8 6 -0.03 0.00 0.04 0.01 0.00 -0.03 0.01 0.00 -0.01 9 6 0.02 0.00 -0.02 -0.03 0.00 0.05 0.00 0.00 -0.01 10 1 0.17 0.00 -0.37 -0.04 0.00 0.09 -0.05 0.00 0.10 11 1 0.02 -0.01 -0.08 0.10 0.00 -0.21 -0.05 0.01 0.10 12 1 0.08 -0.01 -0.14 0.06 0.01 -0.13 -0.05 0.00 0.09 13 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 14 8 -0.01 0.00 0.03 -0.01 -0.01 0.02 0.00 -0.01 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 0.03 -0.01 0.23 0.07 -0.28 -0.29 -0.19 0.47 17 1 -0.05 -0.02 0.14 -0.10 -0.02 0.15 0.28 0.09 -0.62 18 1 -0.31 0.08 0.43 -0.23 0.11 0.45 -0.15 0.05 0.24 19 1 0.40 -0.08 -0.52 0.21 -0.09 -0.27 0.13 -0.04 -0.18 19 20 21 A A A Frequencies -- 813.7939 822.3842 855.4430 Red. masses -- 1.2855 5.2298 2.8848 Frc consts -- 0.5016 2.0839 1.2438 IR Inten -- 51.6605 5.3878 28.8045 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 0.14 -0.01 0.06 -0.11 0.09 -0.04 2 6 0.03 0.00 -0.05 0.09 0.04 0.07 -0.07 0.11 -0.04 3 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 -0.01 -0.13 -0.02 4 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 -0.07 -0.12 -0.01 5 1 0.11 0.01 -0.21 0.00 0.21 0.10 0.17 0.15 0.04 6 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 0.06 0.14 0.04 7 6 -0.03 0.02 0.06 0.03 0.22 -0.01 0.11 -0.10 0.05 8 6 0.00 -0.01 0.07 0.29 -0.09 0.12 0.05 -0.01 0.02 9 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 0.04 0.04 0.02 10 1 0.14 0.01 -0.29 -0.14 0.17 0.01 0.18 -0.08 0.14 11 1 0.30 0.00 -0.53 0.19 0.03 0.31 0.08 0.11 0.05 12 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 0.12 -0.05 0.04 13 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 14 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.12 -0.03 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.08 -0.04 0.02 16 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 -0.10 -0.18 0.15 17 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 -0.56 -0.04 0.05 18 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 -0.50 -0.13 0.03 19 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 -0.13 0.14 0.11 22 23 24 A A A Frequencies -- 893.2852 897.8386 945.4803 Red. masses -- 4.4728 1.5980 1.5380 Frc consts -- 2.1029 0.7590 0.8101 IR Inten -- 84.4535 16.0701 6.3006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.08 -0.04 0.02 0.01 0.00 0.05 0.11 0.05 2 6 -0.02 0.05 -0.01 -0.04 -0.01 0.08 0.03 0.02 -0.02 3 6 0.04 -0.06 -0.05 0.03 0.00 -0.06 0.02 0.00 0.01 4 6 -0.06 -0.11 -0.02 0.00 0.03 0.00 0.06 -0.04 0.06 5 1 -0.02 0.13 0.33 -0.31 -0.04 0.53 -0.08 -0.09 0.02 6 6 0.06 0.12 -0.03 0.04 -0.04 -0.11 -0.02 -0.10 -0.03 7 6 0.06 -0.09 0.07 -0.04 0.00 0.07 -0.03 0.04 -0.05 8 6 0.01 0.00 0.07 -0.04 0.00 0.06 -0.04 0.02 0.00 9 6 0.04 0.01 0.00 0.03 0.00 -0.07 -0.03 -0.02 0.01 10 1 0.25 -0.07 -0.09 0.22 0.00 -0.42 -0.10 0.04 0.12 11 1 0.21 0.10 -0.25 0.16 0.01 -0.32 -0.01 -0.03 -0.11 12 1 0.08 -0.06 0.08 -0.20 0.03 0.33 -0.02 0.06 -0.18 13 16 0.01 0.09 0.05 0.00 -0.02 -0.01 0.00 0.01 0.00 14 8 0.10 -0.29 0.03 -0.02 0.05 -0.01 0.01 -0.02 0.00 15 8 -0.19 0.09 -0.06 0.04 -0.02 0.01 -0.01 0.01 0.00 16 1 0.14 0.12 -0.31 0.15 -0.07 -0.06 0.46 -0.40 0.05 17 1 -0.03 0.09 -0.35 -0.10 -0.02 0.02 -0.42 -0.05 -0.18 18 1 0.05 -0.17 -0.30 0.03 0.06 0.10 -0.24 -0.12 -0.20 19 1 0.05 -0.10 -0.16 -0.08 -0.04 0.08 0.17 0.38 -0.02 25 26 27 A A A Frequencies -- 955.6367 962.5827 985.6937 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0146 1.4689 3.7783 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 0.03 0.00 0.01 0.00 -0.01 -0.01 0.00 2 6 0.03 0.01 -0.03 0.00 0.00 0.01 -0.01 0.00 0.02 3 6 -0.03 0.01 0.01 -0.03 0.01 0.04 0.01 0.00 -0.02 4 6 -0.06 0.06 -0.07 -0.04 0.04 -0.05 0.01 -0.01 0.01 5 1 0.04 -0.08 -0.23 -0.20 -0.02 0.32 -0.18 0.01 0.38 6 6 -0.04 -0.08 0.03 0.03 -0.02 -0.07 0.05 0.01 -0.09 7 6 0.03 -0.08 0.07 0.09 -0.04 -0.10 -0.04 0.01 0.07 8 6 0.03 0.02 -0.05 -0.02 0.00 0.07 0.06 0.00 -0.12 9 6 0.00 0.02 -0.01 -0.03 0.02 0.07 -0.07 0.00 0.14 10 1 0.21 -0.06 -0.16 -0.23 -0.03 0.55 0.13 0.01 -0.27 11 1 -0.10 0.15 0.28 0.18 0.08 -0.28 -0.23 -0.02 0.43 12 1 -0.10 0.11 0.01 0.15 0.04 -0.34 0.30 -0.01 -0.57 13 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 8 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 15 8 -0.01 0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 16 1 0.26 -0.27 0.07 0.07 -0.01 -0.05 0.01 0.05 -0.07 17 1 -0.31 -0.04 -0.12 -0.04 -0.01 0.00 0.06 0.01 -0.02 18 1 0.34 0.14 0.21 0.20 0.10 0.17 -0.04 -0.01 -0.01 19 1 -0.21 -0.45 0.03 -0.08 -0.31 -0.06 0.01 0.05 0.02 28 29 30 A A A Frequencies -- 1040.5320 1058.0472 1106.3734 Red. masses -- 1.3834 1.2668 1.7929 Frc consts -- 0.8825 0.8356 1.2930 IR Inten -- 122.4283 19.9122 4.0103 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 -0.09 0.02 0.01 -0.03 0.00 -0.02 -0.01 2 6 -0.02 0.00 0.04 0.00 0.00 0.01 0.01 0.04 0.01 3 6 0.00 0.00 0.00 0.01 0.00 -0.04 0.02 -0.03 0.01 4 6 0.01 0.02 -0.01 -0.08 0.01 0.09 -0.01 0.01 -0.01 5 1 -0.07 -0.02 0.07 -0.01 0.00 -0.01 0.53 0.07 0.28 6 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 -0.06 0.01 7 6 -0.01 0.01 -0.01 0.01 -0.02 0.01 0.01 0.06 0.00 8 6 0.00 -0.01 0.00 0.01 0.00 0.00 -0.10 0.13 -0.05 9 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.16 -0.02 10 1 -0.04 0.01 0.01 0.03 -0.01 -0.02 0.49 0.18 0.27 11 1 -0.01 -0.02 0.00 0.01 0.04 0.02 -0.04 0.34 -0.02 12 1 -0.01 0.02 -0.03 0.00 0.01 0.00 0.07 -0.29 0.03 13 16 0.03 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 14 8 0.03 -0.05 -0.01 -0.02 0.03 0.02 0.00 0.00 0.00 15 8 -0.07 0.03 -0.02 0.04 -0.02 0.01 0.01 0.00 0.00 16 1 -0.43 -0.20 0.55 -0.11 -0.06 0.15 -0.06 0.02 0.02 17 1 -0.31 -0.08 0.54 -0.11 -0.02 0.13 0.05 0.00 0.05 18 1 -0.06 0.04 0.11 0.38 -0.10 -0.47 0.05 0.02 0.02 19 1 -0.07 0.02 0.10 0.43 -0.16 -0.56 -0.02 -0.05 -0.01 31 32 33 A A A Frequencies -- 1166.9210 1178.4962 1194.4435 Red. masses -- 1.3702 11.5266 1.0587 Frc consts -- 1.0993 9.4321 0.8900 IR Inten -- 12.0133 266.8107 1.8218 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 2 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 -0.01 -0.04 -0.01 3 6 -0.05 0.06 -0.04 0.00 -0.04 -0.01 -0.03 0.03 -0.01 4 6 0.00 -0.05 0.01 -0.04 0.05 0.06 0.01 0.00 0.00 5 1 0.29 0.02 0.15 -0.11 -0.02 -0.07 -0.24 -0.08 -0.12 6 6 0.01 -0.07 0.00 0.00 0.01 0.00 0.02 0.00 0.01 7 6 0.01 -0.07 0.01 0.00 0.04 0.00 0.01 0.01 0.01 8 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 10 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 -0.27 -0.05 -0.14 11 1 0.13 0.53 0.07 -0.05 -0.21 -0.03 0.14 0.63 0.08 12 1 -0.34 0.45 -0.17 0.13 -0.19 0.07 0.36 -0.48 0.18 13 16 0.01 -0.01 0.00 0.29 -0.24 0.07 0.00 0.00 0.00 14 8 0.00 0.01 0.00 -0.11 0.30 0.01 0.00 0.00 0.00 15 8 -0.02 0.01 -0.01 -0.47 0.18 -0.16 0.00 0.00 0.00 16 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 0.03 -0.03 0.01 17 1 0.18 0.01 0.07 -0.03 -0.01 -0.25 -0.02 -0.01 0.00 18 1 -0.16 -0.07 -0.08 0.18 0.02 -0.14 -0.03 0.00 -0.01 19 1 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 0.04 0.01 34 35 36 A A A Frequencies -- 1271.4463 1301.9159 1322.5748 Red. masses -- 1.3233 1.1477 1.2029 Frc consts -- 1.2604 1.1461 1.2398 IR Inten -- 1.0042 27.1164 23.0354 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.03 0.00 0.01 -0.02 0.02 0.00 2 6 -0.04 -0.10 -0.03 0.05 -0.03 0.02 -0.03 -0.06 -0.02 3 6 0.06 -0.07 0.04 0.03 -0.04 0.02 -0.04 -0.03 -0.02 4 6 -0.01 0.03 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 5 1 0.60 0.19 0.30 -0.06 -0.01 -0.03 0.07 0.05 0.04 6 6 -0.01 0.03 -0.01 0.03 0.02 0.01 0.02 0.04 0.01 7 6 0.00 0.03 0.00 -0.03 0.03 -0.02 -0.04 0.00 -0.02 8 6 -0.01 0.02 0.00 -0.01 0.00 -0.01 0.01 -0.06 0.01 9 6 -0.01 0.03 0.00 0.00 -0.04 0.00 0.02 0.02 0.01 10 1 -0.57 -0.11 -0.29 -0.12 0.00 -0.06 0.21 0.05 0.11 11 1 -0.03 -0.08 -0.02 0.02 0.16 0.01 0.08 0.23 0.04 12 1 0.05 -0.05 0.03 -0.13 0.15 -0.06 -0.08 0.14 -0.04 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.11 -0.13 0.01 -0.33 0.51 -0.10 0.11 -0.16 0.02 17 1 -0.05 0.01 0.00 -0.57 -0.16 -0.36 0.10 0.04 0.07 18 1 0.10 0.04 0.03 0.15 0.04 0.09 0.52 0.14 0.33 19 1 -0.01 -0.08 -0.01 0.01 0.09 0.01 0.12 0.61 -0.01 37 38 39 A A A Frequencies -- 1359.6761 1382.1668 1448.0915 Red. masses -- 1.9052 1.9546 6.5196 Frc consts -- 2.0752 2.2001 8.0550 IR Inten -- 7.1996 14.5638 16.7387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 -0.02 -0.08 0.02 -0.04 -0.05 -0.02 -0.03 2 6 -0.04 -0.09 -0.03 0.04 0.09 0.02 0.11 0.35 0.06 3 6 0.08 -0.06 0.05 0.07 -0.07 0.03 0.25 -0.28 0.12 4 6 0.04 0.07 0.01 -0.06 -0.05 -0.03 -0.05 0.01 -0.02 5 1 -0.21 -0.01 -0.11 -0.45 -0.13 -0.22 0.07 -0.02 0.04 6 6 0.08 0.09 0.04 0.06 0.01 0.03 -0.18 -0.15 -0.09 7 6 -0.10 0.06 -0.05 0.05 0.02 0.03 -0.22 0.06 -0.12 8 6 -0.03 -0.07 -0.01 -0.04 0.14 -0.02 0.07 -0.18 0.03 9 6 0.04 -0.07 0.02 0.01 -0.14 0.01 0.00 0.19 0.00 10 1 0.13 0.09 0.06 -0.48 -0.10 -0.25 0.02 0.05 0.02 11 1 0.08 0.42 0.04 -0.09 -0.15 -0.05 0.15 0.39 0.08 12 1 -0.28 0.36 -0.14 -0.14 0.09 -0.07 0.29 -0.25 0.14 13 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.13 -0.23 0.02 0.04 -0.17 0.03 -0.06 0.04 0.00 17 1 0.11 0.07 0.09 0.24 0.10 0.15 0.22 0.09 0.10 18 1 -0.27 -0.03 -0.20 0.29 0.03 0.17 0.22 0.02 0.09 19 1 -0.06 -0.45 0.02 -0.01 0.20 -0.02 -0.02 -0.12 -0.02 40 41 42 A A A Frequencies -- 1572.5938 1651.0125 1658.7353 Red. masses -- 8.3323 9.6257 9.8553 Frc consts -- 12.1408 15.4591 15.9761 IR Inten -- 140.3974 98.5809 18.0784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.14 -0.14 -0.32 0.12 -0.14 0.18 -0.06 0.08 2 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 3 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 4 6 -0.15 -0.24 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 5 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.03 6 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 7 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 8 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 9 6 0.10 -0.04 0.05 -0.05 0.00 -0.02 0.35 -0.24 0.17 10 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 11 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 12 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 13 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 14 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 17 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 18 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 19 1 -0.22 0.06 0.05 0.19 -0.07 0.08 0.06 -0.02 0.03 43 44 45 A A A Frequencies -- 1734.2578 2707.7550 2709.9168 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0367 4.7355 4.7331 IR Inten -- 48.7147 34.7616 63.6726 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 0.00 -0.01 -0.01 -0.03 -0.07 -0.04 2 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.02 -0.01 0.05 -0.05 0.05 -0.01 0.01 -0.01 5 1 -0.04 -0.18 -0.02 0.00 -0.01 0.00 0.01 -0.05 0.01 6 6 0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.11 -0.14 0.05 0.01 -0.05 0.00 0.00 0.00 0.00 11 1 0.09 -0.25 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 12 1 0.02 -0.27 0.01 0.00 0.00 0.00 0.01 0.01 0.01 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 -0.01 -0.01 0.07 0.06 0.07 0.49 0.40 0.53 17 1 0.00 -0.02 0.00 -0.02 0.08 0.00 -0.16 0.52 -0.03 18 1 0.01 -0.02 0.00 -0.03 0.59 -0.14 0.00 -0.09 0.02 19 1 -0.01 -0.01 0.01 -0.59 0.08 -0.49 0.08 -0.01 0.07 46 47 48 A A A Frequencies -- 2743.8977 2746.8366 2756.4961 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5583 50.1950 71.7640 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 -0.07 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 6 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 7 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 8 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 9 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 10 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 11 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 12 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 17 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 18 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 19 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 49 50 51 A A A Frequencies -- 2761.2122 2765.5647 2775.9981 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7462 4.8426 4.7895 IR Inten -- 225.0853 209.5585 111.9620 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.05 0.01 0.01 0.01 0.00 0.01 0.01 0.00 5 1 0.04 -0.19 0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 6 6 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 7 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 8 6 0.01 0.00 0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 9 6 0.01 0.01 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 10 1 -0.01 0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 11 1 -0.18 0.05 -0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 12 1 -0.13 -0.13 -0.07 0.22 0.21 0.11 0.08 0.08 0.04 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.03 0.03 0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 17 1 0.03 -0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 18 1 0.07 -0.70 0.19 0.02 -0.21 0.06 0.02 -0.17 0.05 19 1 -0.44 0.10 -0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.186352612.326273048.84619 X 0.99981 0.00227 0.01922 Y -0.00237 0.99999 0.00493 Z -0.01921 -0.00498 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) 0.09654 0.03316 0.02841 Rotational constants (GHZ): 2.01156 0.69086 0.59194 1 imaginary frequencies ignored. Zero-point vibrational energy 346301.8 (Joules/Mol) 82.76810 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.13 138.18 155.12 227.89 314.15 (Kelvin) 344.30 419.90 437.45 500.77 603.79 628.14 645.00 704.16 803.15 1018.14 1025.46 1075.56 1170.87 1183.23 1230.79 1285.24 1291.79 1360.33 1374.95 1384.94 1418.19 1497.09 1522.29 1591.82 1678.94 1695.59 1718.54 1829.33 1873.16 1902.89 1956.27 1988.63 2083.48 2262.61 2375.44 2386.55 2495.21 3895.85 3898.96 3947.85 3952.08 3965.98 3972.76 3979.03 3994.04 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095807 Sum of electronic and zero-point Energies= 0.128172 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139342 Sum of electronic and thermal Free Energies= 0.092079 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.223 99.475 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.261 27.862 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.533 Vibration 3 0.606 1.943 3.308 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 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 1.390 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 0.855321D-44 -44.067871 -101.470022 Total V=0 0.399484D+17 16.601499 38.226365 Vib (Bot) 0.104411D-57 -57.981254 -133.506771 Vib (Bot) 1 0.312093D+01 0.494283 1.138130 Vib (Bot) 2 0.213850D+01 0.330109 0.760105 Vib (Bot) 3 0.190056D+01 0.278882 0.642149 Vib (Bot) 4 0.127700D+01 0.106193 0.244517 Vib (Bot) 5 0.906561D+00 -0.042603 -0.098097 Vib (Bot) 6 0.819649D+00 -0.086372 -0.198879 Vib (Bot) 7 0.654601D+00 -0.184024 -0.423730 Vib (Bot) 8 0.624070D+00 -0.204767 -0.471493 Vib (Bot) 9 0.530753D+00 -0.275107 -0.633458 Vib (Bot) 10 0.418527D+00 -0.378277 -0.871014 Vib (Bot) 11 0.397043D+00 -0.401163 -0.923712 Vib (Bot) 12 0.383059D+00 -0.416734 -0.959566 Vib (Bot) 13 0.338957D+00 -0.469855 -1.081881 Vib (Bot) 14 0.278907D+00 -0.554541 -1.276878 Vib (V=0) 0.487659D+03 2.688116 6.189615 Vib (V=0) 1 0.366072D+01 0.563567 1.297661 Vib (V=0) 2 0.269618D+01 0.430748 0.991834 Vib (V=0) 3 0.246523D+01 0.391857 0.902285 Vib (V=0) 4 0.187140D+01 0.272167 0.626688 Vib (V=0) 5 0.153530D+01 0.186194 0.428728 Vib (V=0) 6 0.146012D+01 0.164388 0.378517 Vib (V=0) 7 0.132371D+01 0.121794 0.280440 Vib (V=0) 8 0.129966D+01 0.113831 0.262106 Vib (V=0) 9 0.122918D+01 0.089614 0.206345 Vib (V=0) 10 0.115205D+01 0.061470 0.141540 Vib (V=0) 11 0.113847D+01 0.056321 0.129684 Vib (V=0) 12 0.112987D+01 0.053028 0.122101 Vib (V=0) 13 0.110406D+01 0.042994 0.098997 Vib (V=0) 14 0.107253D+01 0.030409 0.070019 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956906D+06 5.980869 13.771460 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024882 0.000006328 -0.000004561 2 6 -0.000018763 0.000008384 -0.000007862 3 6 -0.000018404 -0.000024888 -0.000005064 4 6 0.000034897 0.000007088 -0.000024893 5 1 0.000000119 0.000000008 -0.000000353 6 6 0.000006370 0.000001133 0.000004140 7 6 0.000007947 0.000002936 0.000006376 8 6 -0.000002047 -0.000008508 -0.000001467 9 6 -0.000004887 0.000006209 -0.000002040 10 1 -0.000000064 -0.000000076 0.000000046 11 1 0.000000077 0.000000000 -0.000000169 12 1 0.000000142 0.000000064 -0.000000140 13 16 -0.000006438 -0.000032288 0.000007880 14 8 -0.000019256 0.000033537 0.000017569 15 8 -0.000000631 -0.000000914 0.000002509 16 1 -0.000001183 -0.000001061 -0.000000315 17 1 0.000001052 0.000001802 -0.000001434 18 1 -0.000002027 0.000001544 0.000004646 19 1 -0.000001785 -0.000001296 0.000005134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034897 RMS 0.000011378 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061651 RMS 0.000013092 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 --- -0.04931 0.00559 0.00718 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02621 0.02789 0.03048 0.03308 0.04260 Eigenvalues --- 0.04719 0.06361 0.07159 0.08028 0.08478 Eigenvalues --- 0.10303 0.10761 0.10943 0.11130 0.11242 Eigenvalues --- 0.11384 0.14280 0.14804 0.14990 0.16466 Eigenvalues --- 0.20332 0.24765 0.26095 0.26240 0.26409 Eigenvalues --- 0.26901 0.27405 0.27554 0.27993 0.28045 Eigenvalues --- 0.31115 0.40352 0.41659 0.43520 0.45664 Eigenvalues --- 0.49730 0.64044 0.64519 0.67269 0.71104 Eigenvalues --- 0.96943 Eigenvectors required to have negative eigenvalues: R8 D1 D2 D15 R18 1 0.74598 -0.32277 -0.27502 0.21007 -0.16805 D18 A28 R1 R4 R6 1 0.16620 0.15399 -0.12912 0.11381 -0.11301 Angle between quadratic step and forces= 98.12 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022243 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59246 0.00002 0.00000 -0.00006 -0.00006 2.59240 R2 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R3 2.04581 0.00000 0.00000 -0.00001 -0.00001 2.04580 R4 2.75779 -0.00002 0.00000 0.00005 0.00005 2.75785 R5 2.76108 -0.00001 0.00000 0.00002 0.00002 2.76110 R6 2.58998 0.00001 0.00000 -0.00005 -0.00005 2.58993 R7 2.75655 -0.00001 0.00000 0.00002 0.00002 2.75657 R8 3.92525 -0.00004 0.00000 0.00077 0.00077 3.92602 R9 2.04806 0.00000 0.00000 -0.00001 -0.00001 2.04805 R10 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.55918 0.00001 0.00000 -0.00001 -0.00001 2.55917 R13 2.55903 0.00001 0.00000 -0.00001 -0.00001 2.55901 R14 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R15 2.73631 0.00000 0.00000 0.00002 0.00002 2.73633 R16 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R17 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R18 2.74758 0.00003 0.00000 -0.00005 -0.00005 2.74753 R19 2.69830 0.00000 0.00000 -0.00003 -0.00003 2.69828 A1 2.14660 0.00000 0.00000 0.00004 0.00004 2.14664 A2 2.12633 0.00000 0.00000 0.00005 0.00005 2.12638 A3 1.94795 0.00000 0.00000 0.00003 0.00003 1.94797 A4 2.12253 -0.00002 0.00000 -0.00001 -0.00001 2.12252 A5 2.10301 0.00002 0.00000 0.00002 0.00002 2.10303 A6 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A7 2.11014 -0.00003 0.00000 0.00002 0.00002 2.11016 A8 2.06226 0.00001 0.00000 -0.00001 -0.00001 2.06225 A9 2.10299 0.00002 0.00000 0.00000 0.00000 2.10299 A10 1.67303 -0.00004 0.00000 0.00002 0.00002 1.67305 A11 2.13117 0.00001 0.00000 0.00005 0.00005 2.13122 A12 2.16439 -0.00001 0.00000 -0.00001 -0.00001 2.16438 A13 1.72884 0.00003 0.00000 0.00018 0.00018 1.72903 A14 1.43321 0.00000 0.00000 -0.00032 -0.00032 1.43289 A15 1.97824 0.00000 0.00000 -0.00002 -0.00002 1.97823 A16 2.04208 0.00000 0.00000 -0.00001 -0.00001 2.04207 A17 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A18 2.11845 0.00000 0.00000 0.00001 0.00001 2.11846 A19 2.12386 -0.00001 0.00000 0.00000 0.00000 2.12387 A20 2.04203 0.00000 0.00000 -0.00001 -0.00001 2.04202 A21 2.11724 0.00000 0.00000 0.00001 0.00001 2.11725 A22 2.09758 0.00000 0.00000 0.00001 0.00001 2.09759 A23 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A24 2.05844 0.00000 0.00000 -0.00001 -0.00001 2.05843 A25 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A26 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A27 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A28 2.24688 0.00000 0.00000 0.00009 0.00009 2.24697 A29 2.12830 -0.00006 0.00000 -0.00007 -0.00007 2.12823 D1 0.49662 0.00000 0.00000 -0.00040 -0.00040 0.49622 D2 -2.77191 0.00000 0.00000 -0.00034 -0.00034 -2.77225 D3 -3.04827 0.00000 0.00000 -0.00003 -0.00003 -3.04830 D4 -0.03362 0.00000 0.00000 0.00003 0.00003 -0.03359 D5 -0.00417 -0.00001 0.00000 0.00002 0.00002 -0.00415 D6 3.00415 -0.00001 0.00000 0.00012 0.00012 3.00427 D7 -3.02245 0.00000 0.00000 -0.00004 -0.00004 -3.02249 D8 -0.01413 0.00000 0.00000 0.00006 0.00006 -0.01407 D9 0.13138 0.00001 0.00000 -0.00008 -0.00008 0.13130 D10 -3.02976 0.00001 0.00000 -0.00007 -0.00007 -3.02983 D11 -3.13208 0.00000 0.00000 -0.00003 -0.00003 -3.13211 D12 -0.01003 0.00000 0.00000 -0.00002 -0.00002 -0.01004 D13 1.07891 -0.00003 0.00000 -0.00002 -0.00002 1.07889 D14 2.90357 -0.00001 0.00000 0.00023 0.00023 2.90380 D15 -0.39464 0.00000 0.00000 0.00035 0.00035 -0.39428 D16 -1.92631 -0.00002 0.00000 -0.00012 -0.00012 -1.92643 D17 -0.10164 -0.00001 0.00000 0.00013 0.00013 -0.10151 D18 2.88333 0.00000 0.00000 0.00026 0.00026 2.88359 D19 0.02960 0.00000 0.00000 -0.00007 -0.00007 0.02953 D20 -3.12317 0.00000 0.00000 -0.00005 -0.00005 -3.12322 D21 3.03849 0.00000 0.00000 0.00003 0.00003 3.03852 D22 -0.11428 0.00000 0.00000 0.00005 0.00005 -0.11423 D23 -0.98892 0.00001 0.00000 0.00046 0.00046 -0.98846 D24 3.13223 0.00000 0.00000 0.00037 0.00037 3.13260 D25 1.16836 0.00000 0.00000 0.00044 0.00044 1.16880 D26 0.02015 0.00000 0.00000 -0.00002 -0.00002 0.02013 D27 -3.12232 0.00000 0.00000 -0.00002 -0.00002 -3.12234 D28 3.14134 0.00000 0.00000 -0.00001 -0.00001 3.14134 D29 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D30 -0.02046 0.00000 0.00000 0.00003 0.00003 -0.02043 D31 3.12316 0.00000 0.00000 0.00003 0.00003 3.12319 D32 3.13279 0.00000 0.00000 0.00002 0.00002 3.13280 D33 -0.00678 0.00000 0.00000 0.00001 0.00001 -0.00677 D34 -0.00485 0.00000 0.00000 0.00001 0.00001 -0.00484 D35 3.13758 0.00000 0.00000 0.00001 0.00001 3.13759 D36 3.13479 0.00000 0.00000 0.00002 0.00002 3.13481 D37 -0.00596 0.00000 0.00000 0.00001 0.00001 -0.00595 D38 -1.82001 0.00001 0.00000 -0.00040 -0.00040 -1.82041 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001103 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy= 1.232631D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3719 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0851 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0826 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4594 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4611 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3706 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4587 -DE/DX = 0.0 ! ! R8 R(4,14) 2.0772 -DE/DX = 0.0 ! ! R9 R(4,18) 1.0838 -DE/DX = 0.0 ! ! R10 R(4,19) 1.0839 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,9) 1.3543 -DE/DX = 0.0 ! ! R13 R(7,8) 1.3542 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0906 -DE/DX = 0.0 ! ! R15 R(8,9) 1.448 -DE/DX = 0.0 ! ! R16 R(8,11) 1.0877 -DE/DX = 0.0 ! ! R17 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R18 R(13,14) 1.454 -DE/DX = 0.0 ! ! R19 R(13,15) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,16) 122.9911 -DE/DX = 0.0 ! ! A2 A(2,1,17) 121.83 -DE/DX = 0.0 ! ! A3 A(16,1,17) 111.6091 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6121 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.4935 -DE/DX = 0.0 ! ! A6 A(3,2,6) 117.5122 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.9019 -DE/DX = 0.0 ! ! A8 A(2,3,7) 118.1588 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.4922 -DE/DX = 0.0 ! ! A10 A(3,4,14) 95.8574 -DE/DX = 0.0 ! ! A11 A(3,4,18) 122.1071 -DE/DX = 0.0 ! ! A12 A(3,4,19) 124.0104 -DE/DX = 0.0 ! ! A13 A(14,4,18) 99.0554 -DE/DX = 0.0 ! ! A14 A(14,4,19) 82.1169 -DE/DX = 0.0 ! ! A15 A(18,4,19) 113.3451 -DE/DX = 0.0 ! ! A16 A(2,6,5) 117.0025 -DE/DX = 0.0 ! ! A17 A(2,6,9) 121.6095 -DE/DX = 0.0 ! ! A18 A(5,6,9) 121.3783 -DE/DX = 0.0 ! ! A19 A(3,7,8) 121.6885 -DE/DX = 0.0 ! ! A20 A(3,7,10) 116.9994 -DE/DX = 0.0 ! ! A21 A(8,7,10) 121.3089 -DE/DX = 0.0 ! ! A22 A(7,8,9) 120.1825 -DE/DX = 0.0 ! ! A23 A(7,8,11) 121.8776 -DE/DX = 0.0 ! ! A24 A(9,8,11) 117.9398 -DE/DX = 0.0 ! ! A25 A(6,9,8) 120.8242 -DE/DX = 0.0 ! ! A26 A(6,9,12) 121.5294 -DE/DX = 0.0 ! ! A27 A(8,9,12) 117.6463 -DE/DX = 0.0 ! ! A28 A(14,13,15) 128.7369 -DE/DX = 0.0 ! ! A29 A(4,14,13) 121.9426 -DE/DX = -0.0001 ! ! D1 D(16,1,2,3) 28.4545 -DE/DX = 0.0 ! ! D2 D(16,1,2,6) -158.8188 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -174.6529 -DE/DX = 0.0 ! ! D4 D(17,1,2,6) -1.9262 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -0.239 -DE/DX = 0.0 ! ! D6 D(1,2,3,7) 172.1252 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -173.1737 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) -0.8095 -DE/DX = 0.0 ! ! D9 D(1,2,6,5) 7.5275 -DE/DX = 0.0 ! ! D10 D(1,2,6,9) -173.5922 -DE/DX = 0.0 ! ! D11 D(3,2,6,5) -179.4548 -DE/DX = 0.0 ! ! D12 D(3,2,6,9) -0.5746 -DE/DX = 0.0 ! ! D13 D(2,3,4,14) 61.8168 -DE/DX = 0.0 ! ! D14 D(2,3,4,18) 166.3626 -DE/DX = 0.0 ! ! D15 D(2,3,4,19) -22.6109 -DE/DX = 0.0 ! ! D16 D(7,3,4,14) -110.3695 -DE/DX = 0.0 ! ! D17 D(7,3,4,18) -5.8238 -DE/DX = 0.0 ! ! D18 D(7,3,4,19) 165.2027 -DE/DX = 0.0 ! ! D19 D(2,3,7,8) 1.6959 -DE/DX = 0.0 ! ! D20 D(2,3,7,10) -178.9443 -DE/DX = 0.0 ! ! D21 D(4,3,7,8) 174.0926 -DE/DX = 0.0 ! ! D22 D(4,3,7,10) -6.5476 -DE/DX = 0.0 ! ! D23 D(3,4,14,13) -56.661 -DE/DX = 0.0 ! ! D24 D(18,4,14,13) 179.4638 -DE/DX = 0.0 ! ! D25 D(19,4,14,13) 66.9423 -DE/DX = 0.0 ! ! D26 D(2,6,9,8) 1.1543 -DE/DX = 0.0 ! ! D27 D(2,6,9,12) -178.8959 -DE/DX = 0.0 ! ! D28 D(5,6,9,8) 179.9857 -DE/DX = 0.0 ! ! D29 D(5,6,9,12) -0.0645 -DE/DX = 0.0 ! ! D30 D(3,7,8,9) -1.1723 -DE/DX = 0.0 ! ! D31 D(3,7,8,11) 178.9439 -DE/DX = 0.0 ! ! D32 D(10,7,8,9) 179.4954 -DE/DX = 0.0 ! ! D33 D(10,7,8,11) -0.3884 -DE/DX = 0.0 ! ! D34 D(7,8,9,6) -0.2781 -DE/DX = 0.0 ! ! D35 D(7,8,9,12) 179.7701 -DE/DX = 0.0 ! ! D36 D(11,8,9,6) 179.6102 -DE/DX = 0.0 ! ! D37 D(11,8,9,12) -0.3415 -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 Mon Jan 29 20:48:41 2018.