Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6952. 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 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\computaional year 3\exercise 3\DA reaction exo\exo TS.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 -0.62331 1.28726 0. C 0.2834 2.18158 0.46424 C 1.5124 1.75422 1.117 C 1.77522 0.32684 1.22811 C 0.77065 -0.58751 0.69155 C -0.37083 -0.13187 0.12101 H -1.55118 1.60279 -0.47108 H 0.11568 3.25543 0.37441 H 0.97009 -1.65383 0.78762 H -1.12806 -0.8158 -0.2625 C 2.97912 -0.15069 1.68348 C 2.47514 2.67512 1.4649 H 3.26536 2.47585 2.18074 H 3.21688 -1.20538 1.67187 S 4.36458 0.80578 -0.02698 O 3.8238 2.15622 0.08109 O 5.63166 0.31329 0.40688 H 3.61185 0.39511 2.3727 H 2.39047 3.72163 1.19315 Add virtual bond connecting atoms O16 and C12 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3555 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4465 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0874 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4557 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4556 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.3769 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4605 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3729 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.355 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0891 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(11,14) 1.0812 calculate D2E/DX2 analytically ! ! R14 R(11,18) 1.0832 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0847 calculate D2E/DX2 analytically ! ! R16 R(12,16) 2.0008 calculate D2E/DX2 analytically ! ! R17 R(12,19) 1.0845 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4587 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.427 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1245 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.85 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.0254 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6411 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.2363 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.1186 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.3292 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.4801 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 120.6837 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.4948 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.6508 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4813 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.5736 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.0397 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3761 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.808 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.7021 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.4899 calculate D2E/DX2 analytically ! ! A19 A(4,11,14) 121.9095 calculate D2E/DX2 analytically ! ! A20 A(4,11,18) 123.2321 calculate D2E/DX2 analytically ! ! A21 A(14,11,18) 111.7093 calculate D2E/DX2 analytically ! ! A22 A(3,12,13) 123.5894 calculate D2E/DX2 analytically ! ! A23 A(3,12,16) 97.0707 calculate D2E/DX2 analytically ! ! A24 A(3,12,19) 121.8338 calculate D2E/DX2 analytically ! ! A25 A(13,12,16) 85.2808 calculate D2E/DX2 analytically ! ! A26 A(13,12,19) 113.5481 calculate D2E/DX2 analytically ! ! A27 A(16,12,19) 97.4454 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.7684 calculate D2E/DX2 analytically ! ! A29 A(12,16,15) 122.7681 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.3038 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.4468 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 178.8118 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.4376 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.267 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.7947 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.6218 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.3166 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.8851 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 173.7738 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -178.836 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,12) -6.9474 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.9317 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 172.0854 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) -172.8032 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) 0.2139 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,13) 162.3925 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,16) -108.5898 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,19) -5.2515 calculate D2E/DX2 analytically ! ! D20 D(4,3,12,13) -25.9111 calculate D2E/DX2 analytically ! ! D21 D(4,3,12,16) 63.1066 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,19) 166.4449 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.5688 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.3993 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -173.6717 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,9) 7.4978 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -173.5544 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,18) 28.1805 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -0.743 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -159.0081 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.2057 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -178.8583 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.9856 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.0784 calculate D2E/DX2 analytically ! ! D35 D(3,12,16,15) -57.7489 calculate D2E/DX2 analytically ! ! D36 D(13,12,16,15) 65.5587 calculate D2E/DX2 analytically ! ! D37 D(19,12,16,15) 178.7311 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,12) -102.2271 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 -0.623306 1.287263 0.000000 2 6 0 0.283396 2.181580 0.464236 3 6 0 1.512402 1.754216 1.116999 4 6 0 1.775222 0.326842 1.228113 5 6 0 0.770653 -0.587509 0.691551 6 6 0 -0.370831 -0.131867 0.121013 7 1 0 -1.551182 1.602791 -0.471076 8 1 0 0.115685 3.255428 0.374406 9 1 0 0.970095 -1.653826 0.787621 10 1 0 -1.128057 -0.815796 -0.262501 11 6 0 2.979116 -0.150690 1.683476 12 6 0 2.475144 2.675123 1.464902 13 1 0 3.265360 2.475846 2.180741 14 1 0 3.216881 -1.205379 1.671868 15 16 0 4.364580 0.805783 -0.026978 16 8 0 3.823800 2.156221 0.081091 17 8 0 5.631658 0.313292 0.406880 18 1 0 3.611846 0.395107 2.372697 19 1 0 2.390468 3.721631 1.193147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355517 0.000000 3 C 2.454991 1.455746 0.000000 4 C 2.860700 2.499821 1.455616 0.000000 5 C 2.436418 2.820806 2.492965 1.460512 0.000000 6 C 1.446485 2.428549 2.845323 2.457972 1.355031 7 H 1.087393 2.139038 3.454050 3.947183 3.397062 8 H 2.135407 1.090571 2.180803 3.472678 3.911231 9 H 3.436463 3.909792 3.466603 2.182959 1.089054 10 H 2.178655 3.391845 3.934464 3.457829 2.137155 11 C 4.228386 3.767351 2.469982 1.372863 2.460088 12 C 3.697632 2.459406 1.376945 2.461785 3.761400 13 H 4.614118 3.453273 2.173743 2.783205 4.222013 14 H 4.873956 4.640603 3.460106 2.150116 2.706809 15 S 5.011143 4.334763 3.216073 2.917090 3.920951 16 O 4.531933 3.561166 2.564620 2.976400 4.149991 17 O 6.343402 5.665483 4.421403 3.942931 4.951954 18 H 4.935802 4.232291 2.798503 2.165161 3.444440 19 H 4.053712 2.709764 2.155811 3.450267 4.630776 6 7 8 9 10 6 C 0.000000 7 H 2.180100 0.000000 8 H 3.431424 2.494894 0.000000 9 H 2.135137 4.306589 5.000154 0.000000 10 H 1.090061 2.464163 4.304348 2.491444 0.000000 11 C 3.696456 5.314169 4.638377 2.664233 4.593263 12 C 4.217203 4.594476 2.663265 4.632891 5.305987 13 H 4.925904 5.567175 3.713630 4.925771 6.008864 14 H 4.053302 5.934008 5.585662 2.455819 4.772006 15 S 4.829618 5.985707 4.920872 4.270337 5.731845 16 O 4.778271 5.431538 3.878712 4.812408 5.785484 17 O 6.025758 7.350293 6.251654 5.073922 6.885975 18 H 4.605377 6.016843 4.939407 3.699924 5.556729 19 H 4.860421 4.774487 2.462178 5.574715 5.923443 11 12 13 14 15 11 C 0.000000 12 C 2.878712 0.000000 13 H 2.688475 1.084702 0.000000 14 H 1.081220 3.956173 3.716547 0.000000 15 S 2.400001 3.047968 2.978493 2.871944 0.000000 16 O 2.933082 2.000766 2.196029 3.768193 1.458700 17 O 2.980093 4.081818 3.663685 3.120529 1.426978 18 H 1.083175 2.704562 2.118106 1.791288 2.548275 19 H 3.947379 1.084527 1.814596 5.018721 3.726660 16 17 18 19 16 O 0.000000 17 O 2.602091 0.000000 18 H 2.897914 2.819711 0.000000 19 H 2.396167 4.768679 3.734818 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.000338 0.326420 -0.590236 2 6 0 -2.093636 1.220737 -0.126000 3 6 0 -0.864630 0.793373 0.526763 4 6 0 -0.601810 -0.634001 0.637877 5 6 0 -1.606379 -1.548352 0.101315 6 6 0 -2.747863 -1.092710 -0.469223 7 1 0 -3.928214 0.641948 -1.061312 8 1 0 -2.261347 2.294585 -0.215830 9 1 0 -1.406937 -2.614669 0.197385 10 1 0 -3.505089 -1.776639 -0.852737 11 6 0 0.602084 -1.111533 1.093240 12 6 0 0.098112 1.714280 0.874666 13 1 0 0.888328 1.515003 1.590505 14 1 0 0.839849 -2.166222 1.081632 15 16 0 1.987548 -0.155060 -0.617214 16 8 0 1.446768 1.195378 -0.509145 17 8 0 3.254626 -0.647551 -0.183356 18 1 0 1.234814 -0.565736 1.782461 19 1 0 0.013436 2.760788 0.602911 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0166753 0.6905362 0.5924320 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 337.4689814580 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) = -0.356163690554E-02 A.U. after 22 cycles NFock= 21 Conv=0.70D-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=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=6.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=9.04D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.46D-04 Max=5.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.51D-05 Max=8.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=2.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.75D-06 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.50D-06 Max=2.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.11D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.66D-07 Max=1.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.47D-08 Max=3.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.97D-09 Max=5.18D-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 -- -1.17035 -1.10101 -1.08251 -1.01650 -0.99013 Alpha occ. eigenvalues -- -0.90385 -0.84757 -0.77480 -0.75073 -0.71703 Alpha occ. eigenvalues -- -0.63539 -0.61213 -0.59174 -0.56587 -0.54705 Alpha occ. eigenvalues -- -0.54125 -0.52934 -0.51818 -0.51249 -0.49644 Alpha occ. eigenvalues -- -0.48080 -0.45684 -0.44767 -0.43499 -0.42974 Alpha occ. eigenvalues -- -0.39917 -0.37753 -0.34517 -0.31024 Alpha virt. eigenvalues -- -0.03514 -0.01760 0.02048 0.03124 0.04159 Alpha virt. eigenvalues -- 0.08912 0.09987 0.14108 0.14239 0.15933 Alpha virt. eigenvalues -- 0.16799 0.18096 0.18655 0.19129 0.20449 Alpha virt. eigenvalues -- 0.20629 0.20950 0.21162 0.21439 0.22158 Alpha virt. eigenvalues -- 0.22341 0.22482 0.23726 0.27424 0.28386 Alpha virt. eigenvalues -- 0.28941 0.29536 0.32618 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.226222 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.064025 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.162795 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.792682 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.260837 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055009 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.846020 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858395 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840021 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859617 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.548254 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.066519 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.855685 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824854 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808697 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.628156 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.625009 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823931 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.853273 Mulliken charges: 1 1 C -0.226222 2 C -0.064025 3 C -0.162795 4 C 0.207318 5 C -0.260837 6 C -0.055009 7 H 0.153980 8 H 0.141605 9 H 0.159979 10 H 0.140383 11 C -0.548254 12 C -0.066519 13 H 0.144315 14 H 0.175146 15 S 1.191303 16 O -0.628156 17 O -0.625009 18 H 0.176069 19 H 0.146727 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.072242 2 C 0.077580 3 C -0.162795 4 C 0.207318 5 C -0.100858 6 C 0.085375 11 C -0.197039 12 C 0.224524 15 S 1.191303 16 O -0.628156 17 O -0.625009 APT charges: 1 1 C -0.226222 2 C -0.064025 3 C -0.162795 4 C 0.207318 5 C -0.260837 6 C -0.055009 7 H 0.153980 8 H 0.141605 9 H 0.159979 10 H 0.140383 11 C -0.548254 12 C -0.066519 13 H 0.144315 14 H 0.175146 15 S 1.191303 16 O -0.628156 17 O -0.625009 18 H 0.176069 19 H 0.146727 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.072242 2 C 0.077580 3 C -0.162795 4 C 0.207318 5 C -0.100858 6 C 0.085375 11 C -0.197039 12 C 0.224524 15 S 1.191303 16 O -0.628156 17 O -0.625009 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4842 Y= 0.7189 Z= -0.5296 Tot= 2.6398 N-N= 3.374689814580D+02 E-N=-6.034595957727D+02 KE=-3.431245475784D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 130.113 -15.563 106.944 17.197 -1.719 38.806 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 -0.000000960 -0.000016159 -0.000004533 2 6 -0.000015959 0.000011238 0.000005432 3 6 -0.000018237 -0.000003095 -0.000004277 4 6 0.000134913 -0.000071927 0.000045843 5 6 0.000031642 -0.000015038 0.000029642 6 6 -0.000013780 0.000018695 -0.000010867 7 1 -0.000007282 0.000000233 0.000000864 8 1 0.000003195 -0.000007552 0.000001042 9 1 0.000002870 0.000004122 -0.000007880 10 1 -0.000004670 -0.000002516 -0.000003095 11 6 0.002567985 0.001908379 -0.003384996 12 6 0.000688997 -0.000217880 -0.000688318 13 1 0.000012848 -0.000001344 0.000010737 14 1 -0.000016770 0.000004383 -0.000003891 15 16 -0.002625844 -0.001856424 0.003360181 16 8 -0.000660479 0.000232520 0.000669693 17 8 -0.000051644 0.000002768 -0.000024368 18 1 -0.000016687 0.000013077 -0.000001985 19 1 -0.000010138 -0.000003481 0.000010776 ------------------------------------------------------------------- Cartesian Forces: Max 0.003384996 RMS 0.000891438 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 0.012756154 RMS 0.002556498 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 --- -0.08537 0.00708 0.00850 0.00909 0.01120 Eigenvalues --- 0.01639 0.01983 0.02269 0.02292 0.02450 Eigenvalues --- 0.02542 0.02797 0.03045 0.03272 0.04343 Eigenvalues --- 0.04957 0.06423 0.07048 0.07886 0.08460 Eigenvalues --- 0.10268 0.10709 0.10933 0.10965 0.11182 Eigenvalues --- 0.11214 0.14192 0.14848 0.15033 0.16483 Eigenvalues --- 0.19992 0.23632 0.25804 0.26251 0.26373 Eigenvalues --- 0.26654 0.27393 0.27501 0.27958 0.28061 Eigenvalues --- 0.29291 0.40551 0.41584 0.42439 0.45493 Eigenvalues --- 0.49574 0.61753 0.63740 0.66873 0.70742 Eigenvalues --- 0.85489 Eigenvectors required to have negative eigenvalues: R16 D28 D30 R18 D20 1 -0.71084 0.30532 0.25710 0.21622 -0.18439 A28 R9 R7 D17 D21 1 -0.16324 0.15875 0.14177 -0.13918 -0.13768 RFO step: Lambda0=1.048094791D-03 Lambda=-1.41695358D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02814118 RMS(Int)= 0.00039639 Iteration 2 RMS(Cart)= 0.00056288 RMS(Int)= 0.00017451 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00017451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56156 0.00026 0.00000 -0.00267 -0.00267 2.55888 R2 2.73346 0.00057 0.00000 0.00292 0.00292 2.73638 R3 2.05488 0.00001 0.00000 0.00055 0.00055 2.05543 R4 2.75096 -0.00032 0.00000 0.00597 0.00597 2.75693 R5 2.06088 -0.00001 0.00000 0.00014 0.00014 2.06102 R6 2.75072 -0.00216 0.00000 0.00708 0.00708 2.75780 R7 2.60205 -0.00224 0.00000 -0.01269 -0.01269 2.58936 R8 2.75997 -0.00022 0.00000 0.00115 0.00115 2.76112 R9 2.59434 0.00043 0.00000 -0.00159 -0.00159 2.59274 R10 2.56064 0.00037 0.00000 -0.00151 -0.00151 2.55913 R11 2.05801 0.00000 0.00000 0.00041 0.00041 2.05842 R12 2.05992 0.00001 0.00000 0.00020 0.00020 2.06011 R13 2.04321 -0.00001 0.00000 0.00255 0.00255 2.04576 R14 2.04690 0.00000 0.00000 0.00374 0.00374 2.05064 R15 2.04979 0.00002 0.00000 -0.00186 -0.00186 2.04793 R16 3.78090 -0.00460 0.00000 0.14305 0.14305 3.92395 R17 2.04946 -0.00001 0.00000 -0.00178 -0.00178 2.04768 R18 2.75654 0.00048 0.00000 -0.00955 -0.00955 2.74699 R19 2.69660 -0.00005 0.00000 0.00201 0.00201 2.69861 A1 2.09657 0.00001 0.00000 0.00101 0.00100 2.09757 A2 2.12668 0.00000 0.00000 0.00053 0.00053 2.12721 A3 2.05993 0.00000 0.00000 -0.00154 -0.00154 2.05840 A4 2.12304 -0.00092 0.00000 0.00091 0.00091 2.12395 A5 2.11597 0.00046 0.00000 0.00132 0.00132 2.11729 A6 2.04411 0.00046 0.00000 -0.00222 -0.00223 2.04188 A7 2.06523 0.00108 0.00000 -0.00314 -0.00315 2.06209 A8 2.10277 0.00492 0.00000 -0.00024 -0.00025 2.10252 A9 2.10633 -0.00616 0.00000 0.00413 0.00413 2.11045 A10 2.05067 0.00036 0.00000 0.00032 0.00032 2.05099 A11 2.12321 -0.00288 0.00000 -0.00051 -0.00052 2.12269 A12 2.10280 0.00235 0.00000 -0.00010 -0.00010 2.10270 A13 2.12186 -0.00066 0.00000 0.00073 0.00073 2.12259 A14 2.04273 0.00032 0.00000 -0.00074 -0.00074 2.04199 A15 2.11841 0.00035 0.00000 0.00002 0.00002 2.11843 A16 2.10850 0.00010 0.00000 0.00024 0.00023 2.10873 A17 2.05429 -0.00005 0.00000 -0.00098 -0.00098 2.05331 A18 2.12040 -0.00005 0.00000 0.00075 0.00075 2.12115 A19 2.12772 -0.00001 0.00000 -0.00131 -0.00139 2.12633 A20 2.15081 -0.00002 0.00000 -0.00427 -0.00435 2.14646 A21 1.94970 0.00002 0.00000 -0.00167 -0.00175 1.94794 A22 2.15704 -0.00054 0.00000 0.00819 0.00712 2.16416 A23 1.69420 -0.00991 0.00000 -0.02404 -0.02385 1.67036 A24 2.12640 0.00134 0.00000 0.00519 0.00485 2.13125 A25 1.48843 0.00017 0.00000 -0.05220 -0.05204 1.43639 A26 1.98179 -0.00024 0.00000 -0.00259 -0.00283 1.97895 A27 1.70074 0.00773 0.00000 0.02386 0.02391 1.72465 A28 2.24743 0.00005 0.00000 -0.00087 -0.00087 2.24656 A29 2.14271 -0.01276 0.00000 -0.01385 -0.01385 2.12886 D1 -0.02276 -0.00053 0.00000 0.00185 0.00185 -0.02090 D2 3.13194 -0.00007 0.00000 0.00083 0.00082 3.13276 D3 3.12085 -0.00042 0.00000 0.00188 0.00188 3.12273 D4 -0.00764 0.00004 0.00000 0.00085 0.00085 -0.00679 D5 -0.00466 -0.00038 0.00000 -0.00048 -0.00048 -0.00514 D6 3.13801 0.00019 0.00000 -0.00061 -0.00061 3.13740 D7 3.13499 -0.00048 0.00000 -0.00050 -0.00050 3.13449 D8 -0.00553 0.00009 0.00000 -0.00063 -0.00063 -0.00616 D9 0.03290 0.00131 0.00000 -0.00207 -0.00206 0.03084 D10 3.03292 -0.00046 0.00000 0.00417 0.00416 3.03708 D11 -3.12128 0.00087 0.00000 -0.00106 -0.00105 -3.12233 D12 -0.12125 -0.00091 0.00000 0.00518 0.00517 -0.11608 D13 -0.01626 -0.00116 0.00000 0.00084 0.00083 -0.01543 D14 3.00346 -0.00250 0.00000 -0.00191 -0.00191 3.00155 D15 -3.01598 -0.00032 0.00000 -0.00504 -0.00504 -3.02103 D16 0.00373 -0.00166 0.00000 -0.00779 -0.00779 -0.00405 D17 2.83428 0.00070 0.00000 0.04804 0.04813 2.88241 D18 -1.89525 -0.00572 0.00000 -0.02989 -0.02994 -1.92519 D19 -0.09166 -0.00262 0.00000 -0.01566 -0.01571 -0.10737 D20 -0.45223 -0.00050 0.00000 0.05382 0.05392 -0.39831 D21 1.10142 -0.00692 0.00000 -0.02411 -0.02415 1.07727 D22 2.90501 -0.00382 0.00000 -0.00988 -0.00992 2.89509 D23 -0.00993 0.00028 0.00000 0.00054 0.00054 -0.00939 D24 -3.13111 -0.00016 0.00000 -0.00028 -0.00028 -3.13139 D25 -3.03114 0.00198 0.00000 0.00328 0.00328 -3.02786 D26 0.13086 0.00154 0.00000 0.00247 0.00247 0.13333 D27 -3.02910 0.00076 0.00000 -0.01696 -0.01695 -3.04604 D28 0.49184 0.00077 0.00000 0.00750 0.00749 0.49933 D29 -0.01297 -0.00077 0.00000 -0.01976 -0.01974 -0.03271 D30 -2.77522 -0.00076 0.00000 0.00470 0.00469 -2.77053 D31 0.02104 0.00050 0.00000 -0.00073 -0.00073 0.02031 D32 -3.12167 -0.00010 0.00000 -0.00059 -0.00059 -3.12226 D33 3.14134 0.00096 0.00000 0.00011 0.00011 3.14146 D34 -0.00137 0.00037 0.00000 0.00025 0.00025 -0.00112 D35 -1.00791 0.00067 0.00000 0.01324 0.01252 -0.99538 D36 1.14422 0.00032 0.00000 0.01699 0.01781 1.16203 D37 3.11945 -0.00017 0.00000 0.00799 0.00788 3.12733 D38 -1.78420 0.00000 0.00000 -0.02930 -0.02930 -1.81349 Item Value Threshold Converged? Maximum Force 0.012756 0.000450 NO RMS Force 0.002556 0.000300 NO Maximum Displacement 0.125750 0.001800 NO RMS Displacement 0.028395 0.001200 NO Predicted change in Energy=-1.938577D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627688 1.287458 0.004443 2 6 0 0.268286 2.187032 0.475180 3 6 0 1.505739 1.768400 1.124686 4 6 0 1.781584 0.338797 1.224144 5 6 0 0.784290 -0.580454 0.680762 6 6 0 -0.360975 -0.131542 0.114373 7 1 0 -1.559166 1.596039 -0.464795 8 1 0 0.089952 3.259980 0.394670 9 1 0 0.994105 -1.645739 0.768236 10 1 0 -1.112269 -0.819080 -0.274613 11 6 0 2.990508 -0.131144 1.671464 12 6 0 2.450536 2.694293 1.481910 13 1 0 3.270392 2.492369 2.161255 14 1 0 3.230604 -1.186734 1.664816 15 16 0 4.356770 0.755849 -0.011502 16 8 0 3.852126 2.117063 0.062738 17 8 0 5.619785 0.246748 0.418512 18 1 0 3.615656 0.416493 2.369202 19 1 0 2.362689 3.740225 1.212704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354103 0.000000 3 C 2.457185 1.458903 0.000000 4 C 2.862205 2.503395 1.459365 0.000000 5 C 2.437249 2.822676 2.496932 1.461123 0.000000 6 C 1.448027 2.429390 2.848707 2.458326 1.354234 7 H 1.087685 2.138319 3.456848 3.948896 3.397235 8 H 2.134977 1.090643 2.182244 3.476055 3.913168 9 H 3.437621 3.911883 3.470615 2.183199 1.089269 10 H 2.179494 3.391877 3.937899 3.458516 2.136965 11 C 4.228798 3.770349 2.472200 1.372020 2.459831 12 C 3.692906 2.456223 1.370230 2.462174 3.760609 13 H 4.615049 3.456692 2.170855 2.780755 4.220758 14 H 4.874924 4.644659 3.464061 2.149674 2.705622 15 S 5.012752 4.358995 3.231805 2.886579 3.876538 16 O 4.556356 3.608173 2.599007 2.966183 4.131606 17 O 6.347082 5.692666 4.442914 3.922920 4.912743 18 H 4.935244 4.234030 2.797896 2.163565 3.444033 19 H 4.051952 2.709773 2.151791 3.450728 4.630612 6 7 8 9 10 6 C 0.000000 7 H 2.180742 0.000000 8 H 3.432830 2.495390 0.000000 9 H 2.134612 4.306818 5.002312 0.000000 10 H 1.090165 2.463470 4.304881 2.491527 0.000000 11 C 3.695534 5.314725 4.641460 2.663728 4.592739 12 C 4.214273 4.590592 2.659784 4.633184 5.303087 13 H 4.925592 5.569935 3.718232 4.924015 6.008898 14 H 4.051758 5.934725 5.590191 2.452849 4.770440 15 S 4.802127 5.992470 4.964009 4.205132 5.697369 16 O 4.775889 5.461854 3.945934 4.777519 5.777539 17 O 6.000424 7.357863 6.297554 5.010062 6.851055 18 H 4.604148 6.016780 4.941132 3.699786 5.556048 19 H 4.859553 4.774147 2.462752 5.574870 5.922389 11 12 13 14 15 11 C 0.000000 12 C 2.882810 0.000000 13 H 2.683477 1.083719 0.000000 14 H 1.082571 3.962869 3.712658 0.000000 15 S 2.342180 3.101866 2.986066 2.802128 0.000000 16 O 2.895656 2.076463 2.209760 3.723979 1.453644 17 O 2.936969 4.143118 3.687765 3.052266 1.428041 18 H 1.085151 2.707981 2.114642 1.792975 2.516379 19 H 3.948685 1.083588 1.811303 5.023206 3.792300 16 17 18 19 16 O 0.000000 17 O 2.597936 0.000000 18 H 2.875349 2.801881 0.000000 19 H 2.485055 4.841879 3.735586 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010624 0.270738 -0.590647 2 6 0 -2.130728 1.196883 -0.141610 3 6 0 -0.884971 0.815628 0.514997 4 6 0 -0.582785 -0.606096 0.645870 5 6 0 -1.563714 -1.555391 0.124815 6 6 0 -2.717750 -1.140323 -0.449525 7 1 0 -3.948209 0.551625 -1.065089 8 1 0 -2.328845 2.264313 -0.245744 9 1 0 -1.334254 -2.614429 0.235688 10 1 0 -3.456781 -1.850041 -0.821808 11 6 0 0.635136 -1.043679 1.101535 12 6 0 0.043112 1.766441 0.849881 13 1 0 0.867402 1.594814 1.532184 14 1 0 0.894573 -2.094573 1.118042 15 16 0 1.982734 -0.169607 -0.603101 16 8 0 1.453265 1.183443 -0.558409 17 8 0 3.255433 -0.645729 -0.163955 18 1 0 1.251004 -0.469218 1.785825 19 1 0 -0.064276 2.804310 0.557548 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0145683 0.6914826 0.5924077 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 337.4054248443 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: "H:\computaional year 3\exercise 3\DA reaction exo\exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 0.013722 0.000009 -0.005624 Ang= 1.70 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) = -0.372353176493E-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 -0.000068150 -0.000188227 -0.000034928 2 6 0.000182139 0.000018925 0.000168661 3 6 -0.000644034 -0.000619174 -0.000321106 4 6 -0.000525350 0.000191856 -0.000050071 5 6 0.000154648 0.000040393 0.000119745 6 6 -0.000100605 0.000144564 -0.000050331 7 1 0.000006608 0.000000520 -0.000003553 8 1 -0.000000826 -0.000002542 -0.000003017 9 1 -0.000003164 0.000002005 -0.000001615 10 1 0.000002565 -0.000001105 -0.000000966 11 6 0.000406780 0.000000902 -0.000089919 12 6 0.000795033 0.000128651 -0.000373588 13 1 0.000072432 0.000018310 0.000097812 14 1 -0.000077501 -0.000096794 0.000128021 15 16 0.000157530 -0.000539492 -0.000241008 16 8 -0.000236145 0.000749932 0.000234963 17 8 0.000095907 -0.000011909 0.000025747 18 1 -0.000088129 -0.000021032 0.000203728 19 1 -0.000129738 0.000184215 0.000191426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000795033 RMS 0.000251190 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 0.000861679 RMS 0.000184829 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 --- -0.08554 0.00707 0.00845 0.00908 0.01120 Eigenvalues --- 0.01652 0.01951 0.02275 0.02287 0.02470 Eigenvalues --- 0.02598 0.02784 0.03047 0.03261 0.04343 Eigenvalues --- 0.04956 0.06421 0.07049 0.07884 0.08464 Eigenvalues --- 0.10270 0.10713 0.10942 0.11008 0.11191 Eigenvalues --- 0.11216 0.14191 0.14848 0.15032 0.16483 Eigenvalues --- 0.20003 0.23638 0.25804 0.26251 0.26372 Eigenvalues --- 0.26652 0.27393 0.27501 0.27959 0.28061 Eigenvalues --- 0.29273 0.40551 0.41589 0.42440 0.45492 Eigenvalues --- 0.49606 0.61792 0.63740 0.66890 0.70747 Eigenvalues --- 0.85809 Eigenvectors required to have negative eigenvalues: R16 D28 D30 R18 D20 1 -0.70981 0.30559 0.25575 0.21350 -0.18665 A28 R9 D21 D17 R7 1 -0.16273 0.15805 -0.14156 -0.13908 0.13884 RFO step: Lambda0=6.282386551D-07 Lambda=-1.08746896D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00319582 RMS(Int)= 0.00000679 Iteration 2 RMS(Cart)= 0.00000879 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55888 0.00010 0.00000 0.00019 0.00019 2.55907 R2 2.73638 -0.00015 0.00000 -0.00011 -0.00011 2.73627 R3 2.05543 0.00000 0.00000 -0.00004 -0.00004 2.05539 R4 2.75693 -0.00014 0.00000 -0.00048 -0.00048 2.75645 R5 2.06102 0.00000 0.00000 -0.00002 -0.00002 2.06100 R6 2.75780 -0.00013 0.00000 -0.00013 -0.00013 2.75767 R7 2.58936 0.00086 0.00000 0.00080 0.00080 2.59016 R8 2.76112 -0.00011 0.00000 -0.00010 -0.00010 2.76103 R9 2.59274 0.00033 0.00000 -0.00021 -0.00021 2.59253 R10 2.55913 0.00008 0.00000 0.00009 0.00009 2.55922 R11 2.05842 0.00000 0.00000 -0.00004 -0.00004 2.05838 R12 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R13 2.04576 0.00008 0.00000 0.00005 0.00005 2.04581 R14 2.05064 0.00007 0.00000 -0.00014 -0.00014 2.05050 R15 2.04793 0.00011 0.00000 0.00045 0.00045 2.04839 R16 3.92395 -0.00006 0.00000 -0.00099 -0.00099 3.92296 R17 2.04768 0.00014 0.00000 0.00036 0.00036 2.04804 R18 2.74699 0.00062 0.00000 0.00082 0.00082 2.74781 R19 2.69861 0.00010 0.00000 -0.00030 -0.00030 2.69831 A1 2.09757 -0.00003 0.00000 0.00000 0.00000 2.09757 A2 2.12721 0.00001 0.00000 -0.00006 -0.00006 2.12716 A3 2.05840 0.00002 0.00000 0.00006 0.00006 2.05845 A4 2.12395 0.00003 0.00000 -0.00015 -0.00015 2.12380 A5 2.11729 -0.00002 0.00000 -0.00004 -0.00004 2.11726 A6 2.04188 -0.00001 0.00000 0.00019 0.00019 2.04207 A7 2.06209 0.00000 0.00000 0.00027 0.00027 2.06236 A8 2.10252 -0.00015 0.00000 0.00050 0.00050 2.10302 A9 2.11045 0.00016 0.00000 -0.00044 -0.00044 2.11001 A10 2.05099 0.00003 0.00000 -0.00002 -0.00002 2.05096 A11 2.12269 0.00003 0.00000 -0.00027 -0.00028 2.12241 A12 2.10270 -0.00004 0.00000 0.00044 0.00044 2.10314 A13 2.12259 0.00001 0.00000 -0.00014 -0.00014 2.12245 A14 2.04199 0.00000 0.00000 0.00012 0.00012 2.04211 A15 2.11843 -0.00001 0.00000 0.00002 0.00002 2.11845 A16 2.10873 -0.00003 0.00000 0.00007 0.00007 2.10880 A17 2.05331 0.00002 0.00000 0.00001 0.00001 2.05332 A18 2.12115 0.00001 0.00000 -0.00008 -0.00008 2.12107 A19 2.12633 -0.00006 0.00000 -0.00007 -0.00007 2.12626 A20 2.14646 -0.00008 0.00000 0.00009 0.00009 2.14654 A21 1.94794 0.00003 0.00000 0.00001 0.00001 1.94795 A22 2.16416 0.00001 0.00000 0.00005 0.00004 2.16421 A23 1.67036 0.00062 0.00000 0.00284 0.00284 1.67319 A24 2.13125 -0.00004 0.00000 0.00021 0.00021 2.13146 A25 1.43639 -0.00003 0.00000 -0.00203 -0.00203 1.43435 A26 1.97895 -0.00002 0.00000 -0.00089 -0.00089 1.97807 A27 1.72465 -0.00032 0.00000 0.00334 0.00333 1.72799 A28 2.24656 -0.00006 0.00000 0.00013 0.00013 2.24669 A29 2.12886 0.00050 0.00000 -0.00089 -0.00089 2.12797 D1 -0.02090 0.00004 0.00000 0.00046 0.00046 -0.02044 D2 3.13276 0.00000 0.00000 0.00001 0.00001 3.13278 D3 3.12273 0.00004 0.00000 0.00045 0.00045 3.12318 D4 -0.00679 0.00000 0.00000 0.00001 0.00001 -0.00678 D5 -0.00514 0.00003 0.00000 0.00025 0.00025 -0.00489 D6 3.13740 -0.00001 0.00000 0.00015 0.00015 3.13755 D7 3.13449 0.00003 0.00000 0.00026 0.00026 3.13475 D8 -0.00616 -0.00001 0.00000 0.00016 0.00016 -0.00600 D9 0.03084 -0.00010 0.00000 -0.00120 -0.00120 0.02964 D10 3.03708 0.00002 0.00000 0.00156 0.00156 3.03864 D11 -3.12233 -0.00006 0.00000 -0.00077 -0.00077 -3.12310 D12 -0.11608 0.00006 0.00000 0.00198 0.00198 -0.11410 D13 -0.01543 0.00009 0.00000 0.00121 0.00121 -0.01421 D14 3.00155 0.00020 0.00000 0.00251 0.00251 3.00406 D15 -3.02103 -0.00001 0.00000 -0.00163 -0.00163 -3.02266 D16 -0.00405 0.00010 0.00000 -0.00033 -0.00033 -0.00439 D17 2.88241 -0.00010 0.00000 0.00056 0.00056 2.88297 D18 -1.92519 0.00028 0.00000 0.00000 0.00000 -1.92519 D19 -0.10737 0.00030 0.00000 0.00600 0.00600 -0.10137 D20 -0.39831 0.00001 0.00000 0.00344 0.00344 -0.39487 D21 1.07727 0.00039 0.00000 0.00289 0.00289 1.08016 D22 2.89509 0.00041 0.00000 0.00889 0.00889 2.90398 D23 -0.00939 -0.00002 0.00000 -0.00057 -0.00057 -0.00996 D24 -3.13139 0.00001 0.00000 -0.00064 -0.00064 -3.13203 D25 -3.02786 -0.00014 0.00000 -0.00180 -0.00180 -3.02966 D26 0.13333 -0.00011 0.00000 -0.00187 -0.00187 0.13146 D27 -3.04604 -0.00020 0.00000 -0.00241 -0.00241 -3.04845 D28 0.49933 0.00012 0.00000 -0.00248 -0.00248 0.49685 D29 -0.03271 -0.00008 0.00000 -0.00111 -0.00111 -0.03382 D30 -2.77053 0.00024 0.00000 -0.00118 -0.00118 -2.77171 D31 0.02031 -0.00004 0.00000 -0.00018 -0.00018 0.02013 D32 -3.12226 0.00001 0.00000 -0.00007 -0.00007 -3.12233 D33 3.14146 -0.00007 0.00000 -0.00011 -0.00011 3.14135 D34 -0.00112 -0.00003 0.00000 0.00000 0.00000 -0.00112 D35 -0.99538 0.00007 0.00000 0.00477 0.00477 -0.99061 D36 1.16203 0.00003 0.00000 0.00448 0.00448 1.16651 D37 3.12733 0.00003 0.00000 0.00308 0.00307 3.13040 D38 -1.81349 -0.00002 0.00000 -0.00501 -0.00501 -1.81851 Item Value Threshold Converged? Maximum Force 0.000862 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.013143 0.001800 NO RMS Displacement 0.003199 0.001200 NO Predicted change in Energy=-5.123242D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627603 1.287035 0.003630 2 6 0 0.268858 2.186577 0.473791 3 6 0 1.506159 1.767669 1.122833 4 6 0 1.781058 0.338080 1.224079 5 6 0 0.783476 -0.581123 0.681285 6 6 0 -0.361510 -0.131958 0.114421 7 1 0 -1.558946 1.595783 -0.465719 8 1 0 0.090945 3.259537 0.392621 9 1 0 0.992738 -1.646438 0.769472 10 1 0 -1.113053 -0.819415 -0.274216 11 6 0 2.988966 -0.131698 1.673964 12 6 0 2.451357 2.693229 1.481492 13 1 0 3.271573 2.490149 2.160441 14 1 0 3.227885 -1.187598 1.670820 15 16 0 4.358507 0.759595 -0.015201 16 8 0 3.856364 2.121914 0.064072 17 8 0 5.620883 0.246624 0.411557 18 1 0 3.614094 0.417384 2.370468 19 1 0 2.361177 3.740707 1.218378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354204 0.000000 3 C 2.456942 1.458648 0.000000 4 C 2.862108 2.503323 1.459296 0.000000 5 C 2.437288 2.822773 2.496810 1.461072 0.000000 6 C 1.447972 2.429427 2.848449 2.458226 1.354281 7 H 1.087664 2.138360 3.456575 3.948780 3.397275 8 H 2.135038 1.090635 2.182135 3.476020 3.913259 9 H 3.437628 3.911961 3.470532 2.183215 1.089249 10 H 2.179447 3.391928 3.937641 3.458404 2.136957 11 C 4.228758 3.770120 2.471852 1.371907 2.459997 12 C 3.693433 2.456717 1.370656 2.462172 3.760790 13 H 4.615505 3.457346 2.171472 2.780253 4.220336 14 H 4.875256 4.644758 3.463846 2.149553 2.705943 15 S 5.013965 4.358970 3.232216 2.890801 3.881168 16 O 4.561429 3.611406 2.601909 2.972301 4.138841 17 O 6.347633 5.693107 4.444148 3.925916 4.915123 18 H 4.934593 4.232970 2.797008 2.163450 3.444235 19 H 4.053261 2.710633 2.152456 3.451731 4.632044 6 7 8 9 10 6 C 0.000000 7 H 2.180712 0.000000 8 H 3.432834 2.495388 0.000000 9 H 2.134650 4.306830 5.002383 0.000000 10 H 1.090161 2.463468 4.304896 2.491507 0.000000 11 C 3.695655 5.314691 4.641211 2.664109 4.592921 12 C 4.214592 4.591138 2.660430 4.633277 5.303413 13 H 4.925538 5.570504 3.719346 4.923336 6.008802 14 H 4.052223 5.935130 5.590277 2.453334 4.771002 15 S 4.805229 5.993199 4.962672 4.211070 5.700730 16 O 4.782565 5.466541 3.947215 4.785230 5.784544 17 O 6.001720 7.357975 6.297477 5.013135 6.852198 18 H 4.604015 6.016056 4.939868 3.700548 5.556072 19 H 4.860996 4.775379 2.463200 5.576332 5.923919 11 12 13 14 15 11 C 0.000000 12 C 2.882062 0.000000 13 H 2.681530 1.083959 0.000000 14 H 1.082598 3.962280 3.710453 0.000000 15 S 2.350175 3.101008 2.984905 2.812923 0.000000 16 O 2.902223 2.075939 2.207338 3.732224 1.454079 17 O 2.943431 4.144458 3.689344 3.060911 1.427885 18 H 1.085077 2.705866 2.111347 1.792939 2.522434 19 H 3.949329 1.083777 1.811132 5.024349 3.794480 16 17 18 19 16 O 0.000000 17 O 2.598266 0.000000 18 H 2.878121 2.809572 0.000000 19 H 2.487670 4.846160 3.733844 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010318 0.273598 -0.592672 2 6 0 -2.129265 1.198279 -0.142585 3 6 0 -0.884672 0.814697 0.514308 4 6 0 -0.585186 -0.607459 0.645928 5 6 0 -1.567038 -1.555088 0.123723 6 6 0 -2.719814 -1.137913 -0.451730 7 1 0 -3.947029 0.556169 -1.067794 8 1 0 -2.325638 2.266038 -0.246572 9 1 0 -1.339448 -2.614516 0.234538 10 1 0 -3.459585 -1.846352 -0.824967 11 6 0 0.630810 -1.046663 1.104821 12 6 0 0.044617 1.763836 0.852323 13 1 0 0.868486 1.589473 1.534822 14 1 0 0.887852 -2.098127 1.124101 15 16 0 1.984117 -0.168359 -0.604116 16 8 0 1.458652 1.186515 -0.553639 17 8 0 3.255306 -0.650299 -0.167461 18 1 0 1.246692 -0.472124 1.788917 19 1 0 -0.063674 2.803732 0.566911 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0117560 0.6907882 0.5919436 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 337.3181620716 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: "H:\computaional year 3\exercise 3\DA reaction exo\exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000719 0.000205 0.000442 Ang= -0.10 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) = -0.372758242787E-02 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001387 -0.000001200 -0.000000276 2 6 0.000001433 -0.000006073 0.000001034 3 6 -0.000017012 0.000022198 0.000023355 4 6 0.000044836 0.000002267 -0.000017091 5 6 -0.000001301 -0.000003149 -0.000004652 6 6 -0.000000029 0.000000086 0.000001261 7 1 -0.000000128 0.000000314 0.000000402 8 1 -0.000000547 -0.000000317 0.000000048 9 1 0.000000583 -0.000000028 -0.000000325 10 1 0.000000337 -0.000000002 0.000000088 11 6 0.000014683 0.000035510 -0.000018016 12 6 0.000062790 -0.000000485 -0.000040081 13 1 -0.000016475 0.000000572 0.000005566 14 1 0.000020064 0.000027492 -0.000031429 15 16 -0.000062510 -0.000040075 0.000069144 16 8 -0.000008223 -0.000027339 0.000050327 17 8 -0.000020140 0.000000988 0.000000822 18 1 0.000008372 -0.000008691 -0.000032606 19 1 -0.000028120 -0.000002068 -0.000007572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069144 RMS 0.000022798 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 0.000324567 RMS 0.000075197 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 --- -0.08050 0.00397 0.00729 0.00897 0.01116 Eigenvalues --- 0.01658 0.01690 0.02193 0.02281 0.02385 Eigenvalues --- 0.02638 0.02769 0.03046 0.03256 0.04347 Eigenvalues --- 0.04958 0.06457 0.07051 0.07887 0.08479 Eigenvalues --- 0.10278 0.10720 0.10945 0.11123 0.11210 Eigenvalues --- 0.11330 0.14194 0.14848 0.15031 0.16483 Eigenvalues --- 0.20048 0.23729 0.25816 0.26251 0.26372 Eigenvalues --- 0.26652 0.27396 0.27501 0.27966 0.28061 Eigenvalues --- 0.29234 0.40552 0.41597 0.42478 0.45490 Eigenvalues --- 0.49666 0.61958 0.63740 0.66912 0.70767 Eigenvalues --- 0.86756 Eigenvectors required to have negative eigenvalues: R16 D28 D30 R18 A28 1 -0.72717 0.29457 0.25103 0.21589 -0.16439 D20 R9 R7 R6 D17 1 -0.16150 0.15622 0.13940 -0.13649 -0.13501 RFO step: Lambda0=7.136610819D-07 Lambda=-1.41229247D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00181167 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000316 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55907 0.00001 0.00000 -0.00006 -0.00006 2.55901 R2 2.73627 0.00002 0.00000 0.00006 0.00006 2.73633 R3 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R4 2.75645 -0.00001 0.00000 0.00013 0.00013 2.75657 R5 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R6 2.75767 -0.00006 0.00000 0.00016 0.00016 2.75783 R7 2.59016 -0.00008 0.00000 -0.00028 -0.00028 2.58989 R8 2.76103 0.00000 0.00000 0.00005 0.00005 2.76107 R9 2.59253 -0.00001 0.00000 -0.00010 -0.00010 2.59243 R10 2.55922 0.00001 0.00000 -0.00004 -0.00004 2.55918 R11 2.05838 0.00000 0.00000 0.00001 0.00001 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04581 -0.00002 0.00000 -0.00001 -0.00001 2.04581 R14 2.05050 -0.00002 0.00000 0.00001 0.00001 2.05051 R15 2.04839 -0.00001 0.00000 -0.00008 -0.00008 2.04830 R16 3.92296 -0.00013 0.00000 0.00361 0.00361 3.92657 R17 2.04804 0.00000 0.00000 0.00001 0.00001 2.04805 R18 2.74781 0.00000 0.00000 -0.00028 -0.00028 2.74753 R19 2.69831 -0.00002 0.00000 -0.00004 -0.00004 2.69827 A1 2.09757 0.00000 0.00000 0.00003 0.00003 2.09760 A2 2.12716 0.00000 0.00000 0.00000 0.00000 2.12716 A3 2.05845 0.00000 0.00000 -0.00003 -0.00003 2.05843 A4 2.12380 -0.00003 0.00000 0.00006 0.00006 2.12386 A5 2.11726 0.00001 0.00000 -0.00002 -0.00002 2.11724 A6 2.04207 0.00001 0.00000 -0.00004 -0.00004 2.04203 A7 2.06236 0.00003 0.00000 -0.00013 -0.00013 2.06223 A8 2.10302 0.00016 0.00000 -0.00001 -0.00001 2.10301 A9 2.11001 -0.00019 0.00000 0.00021 0.00021 2.11022 A10 2.05096 0.00001 0.00000 0.00005 0.00005 2.05101 A11 2.12241 -0.00008 0.00000 0.00006 0.00006 2.12247 A12 2.10314 0.00006 0.00000 -0.00009 -0.00009 2.10304 A13 2.12245 -0.00002 0.00000 0.00001 0.00001 2.12246 A14 2.04211 0.00001 0.00000 -0.00002 -0.00002 2.04209 A15 2.11845 0.00001 0.00000 0.00000 0.00000 2.11846 A16 2.10880 0.00000 0.00000 -0.00002 -0.00002 2.10878 A17 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A18 2.12107 0.00000 0.00000 0.00002 0.00002 2.12109 A19 2.12626 0.00001 0.00000 0.00015 0.00015 2.12641 A20 2.14654 0.00002 0.00000 0.00011 0.00011 2.14665 A21 1.94795 -0.00001 0.00000 -0.00003 -0.00003 1.94792 A22 2.16421 -0.00003 0.00000 0.00040 0.00040 2.16461 A23 1.67319 -0.00030 0.00000 -0.00015 -0.00015 1.67305 A24 2.13146 0.00003 0.00000 -0.00040 -0.00040 2.13106 A25 1.43435 0.00001 0.00000 -0.00247 -0.00247 1.43189 A26 1.97807 0.00001 0.00000 0.00004 0.00004 1.97811 A27 1.72799 0.00025 0.00000 0.00236 0.00236 1.73034 A28 2.24669 0.00001 0.00000 0.00039 0.00039 2.24708 A29 2.12797 -0.00032 0.00000 0.00033 0.00033 2.12830 D1 -0.02044 -0.00002 0.00000 -0.00010 -0.00010 -0.02055 D2 3.13278 0.00000 0.00000 -0.00016 -0.00016 3.13262 D3 3.12318 -0.00001 0.00000 -0.00004 -0.00004 3.12315 D4 -0.00678 0.00000 0.00000 -0.00009 -0.00009 -0.00688 D5 -0.00489 -0.00001 0.00000 0.00005 0.00005 -0.00483 D6 3.13755 0.00001 0.00000 0.00017 0.00017 3.13772 D7 3.13475 -0.00002 0.00000 -0.00001 -0.00001 3.13474 D8 -0.00600 0.00000 0.00000 0.00011 0.00011 -0.00589 D9 0.02964 0.00004 0.00000 -0.00007 -0.00007 0.02958 D10 3.03864 -0.00002 0.00000 0.00051 0.00051 3.03915 D11 -3.12310 0.00003 0.00000 -0.00001 -0.00001 -3.12311 D12 -0.11410 -0.00003 0.00000 0.00056 0.00056 -0.11354 D13 -0.01421 -0.00003 0.00000 0.00027 0.00027 -0.01394 D14 3.00406 -0.00008 0.00000 0.00033 0.00033 3.00439 D15 -3.02266 0.00000 0.00000 -0.00029 -0.00029 -3.02295 D16 -0.00439 -0.00004 0.00000 -0.00023 -0.00023 -0.00461 D17 2.88297 0.00001 0.00000 0.00091 0.00091 2.88388 D18 -1.92519 -0.00018 0.00000 -0.00215 -0.00215 -1.92734 D19 -0.10137 -0.00007 0.00000 0.00049 0.00049 -0.10087 D20 -0.39487 -0.00003 0.00000 0.00147 0.00147 -0.39340 D21 1.08016 -0.00022 0.00000 -0.00159 -0.00159 1.07857 D22 2.90398 -0.00011 0.00000 0.00106 0.00106 2.90504 D23 -0.00996 0.00001 0.00000 -0.00032 -0.00032 -0.01028 D24 -3.13203 -0.00001 0.00000 -0.00043 -0.00043 -3.13246 D25 -3.02966 0.00006 0.00000 -0.00040 -0.00040 -3.03005 D26 0.13146 0.00005 0.00000 -0.00050 -0.00050 0.13096 D27 -3.04845 0.00006 0.00000 -0.00010 -0.00010 -3.04856 D28 0.49685 0.00000 0.00000 -0.00079 -0.00079 0.49606 D29 -0.03382 0.00001 0.00000 -0.00003 -0.00003 -0.03385 D30 -2.77171 -0.00005 0.00000 -0.00071 -0.00071 -2.77242 D31 0.02013 0.00002 0.00000 0.00017 0.00017 0.02030 D32 -3.12233 0.00000 0.00000 0.00004 0.00004 -3.12229 D33 3.14135 0.00003 0.00000 0.00028 0.00028 -3.14156 D34 -0.00112 0.00001 0.00000 0.00015 0.00015 -0.00096 D35 -0.99061 0.00003 0.00000 0.00423 0.00423 -0.98638 D36 1.16651 0.00003 0.00000 0.00457 0.00457 1.17108 D37 3.13040 0.00002 0.00000 0.00414 0.00414 3.13454 D38 -1.81851 0.00002 0.00000 -0.00476 -0.00476 -1.82327 Item Value Threshold Converged? Maximum Force 0.000325 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.010397 0.001800 NO RMS Displacement 0.001810 0.001200 NO Predicted change in Energy=-3.493619D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627664 1.286874 0.003670 2 6 0 0.268410 2.186723 0.473890 3 6 0 1.505996 1.768333 1.122876 4 6 0 1.781398 0.338742 1.223975 5 6 0 0.784270 -0.580802 0.680854 6 6 0 -0.360933 -0.132054 0.114154 7 1 0 -1.559180 1.595282 -0.465577 8 1 0 0.090040 3.259618 0.392796 9 1 0 0.994145 -1.646041 0.768589 10 1 0 -1.112147 -0.819756 -0.274689 11 6 0 2.989287 -0.130726 1.674075 12 6 0 2.450389 2.694290 1.482073 13 1 0 3.271249 2.491638 2.160300 14 1 0 3.228635 -1.186526 1.670956 15 16 0 4.357531 0.757755 -0.014829 16 8 0 3.858797 2.121078 0.065997 17 8 0 5.619341 0.241122 0.409106 18 1 0 3.614476 0.418663 2.370292 19 1 0 2.358887 3.741839 1.219678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354172 0.000000 3 C 2.457017 1.458716 0.000000 4 C 2.862111 2.503356 1.459382 0.000000 5 C 2.437284 2.822789 2.496940 1.461097 0.000000 6 C 1.448002 2.429446 2.848581 2.458238 1.354258 7 H 1.087672 2.138337 3.456651 3.948789 3.397264 8 H 2.135002 1.090640 2.182173 3.476070 3.913280 9 H 3.437638 3.911983 3.470657 2.183233 1.089256 10 H 2.179472 3.391935 3.937774 3.458426 2.136951 11 C 4.228733 3.770171 2.471922 1.371856 2.459910 12 C 3.693360 2.456642 1.370510 2.462269 3.760869 13 H 4.615629 3.457455 2.171529 2.780526 4.220630 14 H 4.875305 4.644858 3.463967 2.149589 2.705942 15 S 5.013231 4.359095 3.232166 2.889061 3.878647 16 O 4.563783 3.614079 2.603286 2.972074 4.138952 17 O 6.346893 5.694034 4.445385 3.924710 4.911956 18 H 4.934616 4.233029 2.797023 2.163471 3.444299 19 H 4.052779 2.710107 2.152097 3.451750 4.631952 6 7 8 9 10 6 C 0.000000 7 H 2.180728 0.000000 8 H 3.432849 2.495345 0.000000 9 H 2.134638 4.306833 5.002410 0.000000 10 H 1.090163 2.463470 4.304890 2.491514 0.000000 11 C 3.695583 5.314675 4.641308 2.663959 4.592843 12 C 4.214612 4.591057 2.660332 4.633377 5.303433 13 H 4.925772 5.570613 3.719402 4.923663 6.009049 14 H 4.052227 5.935183 5.590408 2.453236 4.771001 15 S 4.803364 5.992670 4.963563 4.207653 5.698548 16 O 4.783832 5.469324 3.950518 4.784460 5.785746 17 O 5.999161 7.357308 6.299583 5.008298 6.848794 18 H 4.604055 6.016086 4.939955 3.700620 5.556129 19 H 4.860726 4.774834 2.462506 5.576312 5.923627 11 12 13 14 15 11 C 0.000000 12 C 2.882359 0.000000 13 H 2.681923 1.083915 0.000000 14 H 1.082594 3.962585 3.710817 0.000000 15 S 2.348167 3.102915 2.986226 2.810073 0.000000 16 O 2.900446 2.077849 2.206498 3.730046 1.453932 17 O 2.942040 4.148681 3.693919 3.057110 1.427864 18 H 1.085084 2.706013 2.111664 1.792924 2.521094 19 H 3.949765 1.083782 1.811126 5.024828 3.797808 16 17 18 19 16 O 0.000000 17 O 2.598360 0.000000 18 H 2.875358 2.810205 0.000000 19 H 2.491501 4.852073 3.734155 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010525 0.270480 -0.593237 2 6 0 -2.130729 1.196900 -0.144366 3 6 0 -0.885554 0.815906 0.513081 4 6 0 -0.584285 -0.605785 0.646599 5 6 0 -1.564785 -1.555388 0.125371 6 6 0 -2.718115 -1.140496 -0.450573 7 1 0 -3.947628 0.551183 -1.068709 8 1 0 -2.328518 2.264260 -0.249811 9 1 0 -1.335633 -2.614372 0.237257 10 1 0 -3.456888 -1.850380 -0.823043 11 6 0 0.632056 -1.042919 1.106401 12 6 0 0.042043 1.766762 0.850326 13 1 0 0.866665 1.594543 1.532390 14 1 0 0.890476 -2.094011 1.127219 15 16 0 1.983425 -0.168656 -0.603382 16 8 0 1.460121 1.186913 -0.553343 17 8 0 3.254523 -0.652557 -0.168702 18 1 0 1.247431 -0.466544 1.789418 19 1 0 -0.068495 2.806215 0.564141 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0109509 0.6909912 0.5919895 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 337.3182179166 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: "H:\computaional year 3\exercise 3\DA reaction exo\exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000729 0.000013 -0.000239 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) = -0.372758646972E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-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 -0.000000319 0.000000254 -0.000000420 2 6 0.000001388 0.000001619 -0.000005826 3 6 -0.000016387 -0.000011207 0.000033695 4 6 -0.000015676 0.000001705 -0.000011182 5 6 0.000002444 0.000001079 0.000001193 6 6 0.000001394 0.000000300 -0.000005350 7 1 -0.000000244 -0.000000300 0.000000021 8 1 -0.000001057 0.000000140 0.000003333 9 1 -0.000003051 -0.000000278 0.000006252 10 1 -0.000000623 0.000000122 0.000000790 11 6 0.000002891 -0.000011999 0.000004573 12 6 -0.000009975 0.000015444 0.000030557 13 1 -0.000009605 -0.000008033 0.000010582 14 1 -0.000005349 -0.000011513 0.000003143 15 16 0.000051353 0.000021325 -0.000051914 16 8 -0.000021956 0.000008644 -0.000024069 17 8 0.000004759 -0.000003339 0.000013662 18 1 -0.000009431 -0.000000488 0.000022639 19 1 0.000029443 -0.000003476 -0.000031678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051914 RMS 0.000015421 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 0.000167163 RMS 0.000034863 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 --- -0.08885 0.00611 0.00748 0.00895 0.01116 Eigenvalues --- 0.01640 0.01936 0.02252 0.02277 0.02421 Eigenvalues --- 0.02561 0.02780 0.03044 0.03265 0.04342 Eigenvalues --- 0.04958 0.06457 0.07057 0.07903 0.08481 Eigenvalues --- 0.10280 0.10720 0.10945 0.11128 0.11210 Eigenvalues --- 0.11351 0.14194 0.14848 0.15032 0.16483 Eigenvalues --- 0.20057 0.23867 0.25839 0.26251 0.26375 Eigenvalues --- 0.26663 0.27400 0.27501 0.27968 0.28061 Eigenvalues --- 0.29319 0.40556 0.41597 0.42515 0.45493 Eigenvalues --- 0.49678 0.62035 0.63740 0.66914 0.70775 Eigenvalues --- 0.87042 Eigenvectors required to have negative eigenvalues: R16 D28 D30 R18 D20 1 -0.73693 0.28143 0.23773 0.21417 -0.17249 A28 R9 D17 R7 R6 1 -0.15932 0.15459 -0.13910 0.13859 -0.13566 RFO step: Lambda0=1.143313194D-07 Lambda=-5.17384688D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00089333 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55901 0.00000 0.00000 0.00001 0.00001 2.55902 R2 2.73633 -0.00001 0.00000 -0.00001 -0.00001 2.73632 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75657 0.00001 0.00000 -0.00001 -0.00001 2.75656 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75783 0.00002 0.00000 -0.00001 -0.00001 2.75783 R7 2.58989 0.00004 0.00000 0.00006 0.00006 2.58995 R8 2.76107 0.00000 0.00000 0.00001 0.00001 2.76109 R9 2.59243 0.00001 0.00000 0.00000 0.00000 2.59243 R10 2.55918 0.00000 0.00000 0.00000 0.00000 2.55918 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04581 0.00001 0.00000 0.00000 0.00000 2.04581 R14 2.05051 0.00001 0.00000 -0.00001 -0.00001 2.05050 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 3.92657 0.00006 0.00000 -0.00081 -0.00081 3.92575 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.74753 0.00000 0.00000 0.00002 0.00002 2.74755 R19 2.69827 0.00001 0.00000 0.00002 0.00002 2.69829 A1 2.09760 0.00000 0.00000 -0.00001 -0.00001 2.09759 A2 2.12716 0.00000 0.00000 0.00001 0.00001 2.12717 A3 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A4 2.12386 0.00001 0.00000 0.00000 0.00000 2.12386 A5 2.11724 -0.00001 0.00000 0.00001 0.00001 2.11724 A6 2.04203 -0.00001 0.00000 -0.00001 -0.00001 2.04202 A7 2.06223 -0.00001 0.00000 0.00002 0.00002 2.06225 A8 2.10301 -0.00007 0.00000 -0.00002 -0.00002 2.10299 A9 2.11022 0.00008 0.00000 -0.00007 -0.00007 2.11015 A10 2.05101 0.00000 0.00000 -0.00003 -0.00003 2.05098 A11 2.12247 0.00003 0.00000 0.00005 0.00005 2.12252 A12 2.10304 -0.00003 0.00000 -0.00002 -0.00002 2.10302 A13 2.12246 0.00001 0.00000 0.00002 0.00002 2.12248 A14 2.04209 0.00000 0.00000 -0.00002 -0.00002 2.04208 A15 2.11846 0.00000 0.00000 0.00000 0.00000 2.11845 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.12641 -0.00001 0.00000 -0.00004 -0.00004 2.12636 A20 2.14665 -0.00001 0.00000 -0.00003 -0.00003 2.14662 A21 1.94792 0.00001 0.00000 0.00005 0.00005 1.94796 A22 2.16461 0.00000 0.00000 -0.00023 -0.00023 2.16438 A23 1.67305 0.00014 0.00000 -0.00002 -0.00002 1.67302 A24 2.13106 -0.00001 0.00000 0.00015 0.00015 2.13121 A25 1.43189 0.00000 0.00000 0.00112 0.00112 1.43300 A26 1.97811 0.00000 0.00000 0.00012 0.00012 1.97823 A27 1.73034 -0.00013 0.00000 -0.00142 -0.00142 1.72892 A28 2.24708 -0.00001 0.00000 -0.00016 -0.00016 2.24693 A29 2.12830 0.00017 0.00000 -0.00005 -0.00005 2.12826 D1 -0.02055 0.00001 0.00000 0.00011 0.00011 -0.02044 D2 3.13262 0.00000 0.00000 0.00018 0.00018 3.13280 D3 3.12315 0.00000 0.00000 0.00003 0.00003 3.12318 D4 -0.00688 0.00000 0.00000 0.00010 0.00010 -0.00677 D5 -0.00483 0.00000 0.00000 -0.00002 -0.00002 -0.00485 D6 3.13772 0.00000 0.00000 -0.00014 -0.00014 3.13758 D7 3.13474 0.00001 0.00000 0.00005 0.00005 3.13479 D8 -0.00589 0.00000 0.00000 -0.00007 -0.00007 -0.00596 D9 0.02958 -0.00001 0.00000 -0.00001 -0.00001 0.02957 D10 3.03915 0.00000 0.00000 -0.00061 -0.00061 3.03854 D11 -3.12311 -0.00001 0.00000 -0.00008 -0.00008 -3.12319 D12 -0.11354 0.00000 0.00000 -0.00068 -0.00068 -0.11422 D13 -0.01394 0.00001 0.00000 -0.00017 -0.00017 -0.01411 D14 3.00439 0.00003 0.00000 -0.00020 -0.00020 3.00419 D15 -3.02295 0.00001 0.00000 0.00044 0.00044 -3.02251 D16 -0.00461 0.00002 0.00000 0.00041 0.00041 -0.00421 D17 2.88388 -0.00001 0.00000 -0.00036 -0.00036 2.88352 D18 -1.92734 0.00008 0.00000 0.00097 0.00097 -1.92637 D19 -0.10087 0.00001 0.00000 -0.00073 -0.00073 -0.10160 D20 -0.39340 -0.00001 0.00000 -0.00097 -0.00097 -0.39437 D21 1.07857 0.00009 0.00000 0.00035 0.00035 1.07892 D22 2.90504 0.00002 0.00000 -0.00134 -0.00134 2.90369 D23 -0.01028 0.00000 0.00000 0.00026 0.00026 -0.01002 D24 -3.13246 0.00001 0.00000 0.00037 0.00037 -3.13208 D25 -3.03005 -0.00002 0.00000 0.00028 0.00028 -3.02977 D26 0.13096 -0.00001 0.00000 0.00040 0.00040 0.13135 D27 -3.04856 -0.00002 0.00000 0.00028 0.00028 -3.04828 D28 0.49606 0.00001 0.00000 0.00035 0.00035 0.49641 D29 -0.03385 0.00000 0.00000 0.00024 0.00024 -0.03361 D30 -2.77242 0.00003 0.00000 0.00032 0.00032 -2.77210 D31 0.02030 -0.00001 0.00000 -0.00017 -0.00017 0.02013 D32 -3.12229 0.00000 0.00000 -0.00004 -0.00004 -3.12233 D33 -3.14156 -0.00001 0.00000 -0.00028 -0.00028 3.14134 D34 -0.00096 -0.00001 0.00000 -0.00016 -0.00016 -0.00113 D35 -0.98638 -0.00001 0.00000 -0.00223 -0.00223 -0.98861 D36 1.17108 -0.00002 0.00000 -0.00243 -0.00243 1.16866 D37 3.13454 -0.00001 0.00000 -0.00205 -0.00205 3.13249 D38 -1.82327 0.00002 0.00000 0.00299 0.00299 -1.82028 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.004585 0.001800 NO RMS Displacement 0.000894 0.001200 YES Predicted change in Energy=-2.015271D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627685 1.286982 0.003731 2 6 0 0.268445 2.186697 0.474106 3 6 0 1.505956 1.768128 1.123105 4 6 0 1.781257 0.338511 1.224069 5 6 0 0.783965 -0.580884 0.680981 6 6 0 -0.361129 -0.131979 0.114183 7 1 0 -1.559136 1.595520 -0.465554 8 1 0 0.090149 3.259617 0.393197 9 1 0 0.993583 -1.646154 0.768928 10 1 0 -1.112434 -0.819578 -0.274664 11 6 0 2.989153 -0.131147 1.673955 12 6 0 2.450728 2.693937 1.481810 13 1 0 3.271344 2.491144 2.160291 14 1 0 3.228421 -1.186964 1.670463 15 16 0 4.358189 0.758315 -0.014987 16 8 0 3.857663 2.121055 0.064769 17 8 0 5.620105 0.243548 0.410933 18 1 0 3.614338 0.417983 2.370367 19 1 0 2.360015 3.741323 1.218502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354175 0.000000 3 C 2.457015 1.458709 0.000000 4 C 2.862136 2.503364 1.459379 0.000000 5 C 2.437282 2.822775 2.496918 1.461104 0.000000 6 C 1.447999 2.429437 2.848567 2.458257 1.354258 7 H 1.087670 2.138342 3.456649 3.948813 3.397263 8 H 2.135008 1.090639 2.182158 3.476068 3.913265 9 H 3.437634 3.911968 3.470633 2.183227 1.089255 10 H 2.179468 3.391927 3.937759 3.458441 2.136951 11 C 4.228741 3.770184 2.471954 1.371856 2.459901 12 C 3.693354 2.456647 1.370542 2.462245 3.760834 13 H 4.615537 3.457355 2.171428 2.780413 4.220517 14 H 4.875239 4.644815 3.463965 2.149564 2.705877 15 S 5.013858 4.359528 3.232678 2.889995 3.879807 16 O 4.562647 3.613080 2.602913 2.972020 4.138576 17 O 6.347397 5.693863 4.444969 3.925170 4.913335 18 H 4.934662 4.233102 2.797111 2.163447 3.444238 19 H 4.052877 2.710286 2.152212 3.451684 4.631883 6 7 8 9 10 6 C 0.000000 7 H 2.180726 0.000000 8 H 3.432845 2.495359 0.000000 9 H 2.134634 4.306828 5.002395 0.000000 10 H 1.090162 2.463468 4.304889 2.491510 0.000000 11 C 3.695576 5.314679 4.641319 2.663948 4.592828 12 C 4.214587 4.591051 2.660339 4.633342 5.303405 13 H 4.925667 5.570524 3.719297 4.923548 6.008943 14 H 4.052144 5.935106 5.590370 2.453186 4.770902 15 S 4.804297 5.993217 4.963798 4.209105 5.699552 16 O 4.782971 5.468011 3.949474 4.784418 5.784842 17 O 6.000353 7.357823 6.298999 5.010373 6.850355 18 H 4.604038 6.016135 4.940040 3.700490 5.556089 19 H 4.860722 4.774962 2.462815 5.576215 5.923619 11 12 13 14 15 11 C 0.000000 12 C 2.882346 0.000000 13 H 2.681896 1.083915 0.000000 14 H 1.082594 3.962548 3.710829 0.000000 15 S 2.349027 3.102490 2.985927 2.810912 0.000000 16 O 2.901070 2.077418 2.207249 3.730575 1.453942 17 O 2.942368 4.146822 3.691696 3.058257 1.427874 18 H 1.085076 2.706195 2.111818 1.792946 2.521717 19 H 3.949592 1.083780 1.811197 5.024581 3.796385 16 17 18 19 16 O 0.000000 17 O 2.598281 0.000000 18 H 2.876707 2.809432 0.000000 19 H 2.489843 4.849205 3.734262 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010545 0.271649 -0.592905 2 6 0 -2.130380 1.197404 -0.143375 3 6 0 -0.885363 0.815455 0.513801 4 6 0 -0.584630 -0.606439 0.646335 5 6 0 -1.565619 -1.555282 0.124627 6 6 0 -2.718742 -1.139537 -0.451116 7 1 0 -3.947523 0.553054 -1.068205 8 1 0 -2.327770 2.264917 -0.247998 9 1 0 -1.337046 -2.614436 0.236091 10 1 0 -3.457846 -1.848871 -0.823973 11 6 0 0.631608 -1.044415 1.105608 12 6 0 0.042927 1.765671 0.851071 13 1 0 0.867289 1.592655 1.533248 14 1 0 0.889622 -2.095628 1.125422 15 16 0 1.983938 -0.168575 -0.603789 16 8 0 1.459276 1.186489 -0.553981 17 8 0 3.254980 -0.651214 -0.167515 18 1 0 1.247198 -0.468889 1.789135 19 1 0 -0.066510 2.805158 0.564593 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113677 0.6908582 0.5919449 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 337.3164674622 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: "H:\computaional year 3\exercise 3\DA reaction exo\exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000276 -0.000002 0.000071 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778297753E-02 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000688 -0.000002641 -0.000000618 2 6 0.000002788 0.000000832 0.000002602 3 6 -0.000008811 -0.000008653 -0.000000170 4 6 -0.000003142 0.000002740 -0.000002858 5 6 0.000001622 0.000000286 0.000001054 6 6 -0.000001233 0.000001810 -0.000000544 7 1 0.000000080 0.000000006 -0.000000006 8 1 -0.000000076 -0.000000061 0.000000018 9 1 -0.000000003 0.000000042 -0.000000099 10 1 0.000000038 0.000000006 0.000000001 11 6 0.000006058 0.000003167 -0.000001153 12 6 0.000016917 0.000000741 -0.000013269 13 1 -0.000001334 -0.000000230 0.000003167 14 1 0.000000295 0.000001021 -0.000000816 15 16 -0.000001870 -0.000011294 0.000003900 16 8 -0.000007246 0.000011534 0.000006628 17 8 -0.000000584 -0.000000125 0.000000565 18 1 -0.000000422 -0.000000751 -0.000001005 19 1 -0.000002388 0.000001570 0.000002603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016917 RMS 0.000004448 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 0.000022819 RMS 0.000004723 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 --- -0.08573 0.00554 0.00737 0.00884 0.01114 Eigenvalues --- 0.01657 0.01878 0.02241 0.02280 0.02426 Eigenvalues --- 0.02589 0.02776 0.03045 0.03253 0.04322 Eigenvalues --- 0.04958 0.06451 0.07047 0.07900 0.08483 Eigenvalues --- 0.10282 0.10721 0.10945 0.11136 0.11211 Eigenvalues --- 0.11417 0.14194 0.14848 0.15032 0.16483 Eigenvalues --- 0.20066 0.23881 0.25841 0.26251 0.26375 Eigenvalues --- 0.26663 0.27400 0.27501 0.27971 0.28061 Eigenvalues --- 0.29305 0.40556 0.41600 0.42520 0.45493 Eigenvalues --- 0.49691 0.62070 0.63740 0.66918 0.70779 Eigenvalues --- 0.87255 Eigenvectors required to have negative eigenvalues: R16 D28 D30 R18 A28 1 -0.72553 0.28921 0.24601 0.21469 -0.16513 D20 R9 R7 R6 D17 1 -0.16423 0.15465 0.13771 -0.13489 -0.13044 RFO step: Lambda0=7.336041455D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007623 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55902 0.00000 0.00000 0.00000 0.00000 2.55902 R2 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75783 -0.00001 0.00000 0.00001 0.00001 2.75784 R7 2.58995 0.00000 0.00000 -0.00001 -0.00001 2.58994 R8 2.76109 0.00000 0.00000 0.00001 0.00001 2.76109 R9 2.59243 0.00000 0.00000 -0.00002 -0.00002 2.59241 R10 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R14 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 3.92575 -0.00001 0.00000 0.00018 0.00018 3.92594 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.74755 0.00001 0.00000 -0.00002 -0.00002 2.74754 R19 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 A1 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A2 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A4 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A5 2.11724 0.00000 0.00000 0.00000 0.00000 2.11724 A6 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A7 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A8 2.10299 0.00001 0.00000 0.00000 0.00000 2.10298 A9 2.11015 -0.00001 0.00000 0.00001 0.00001 2.11016 A10 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A11 2.12252 -0.00001 0.00000 0.00000 0.00000 2.12252 A12 2.10302 0.00001 0.00000 0.00000 0.00000 2.10302 A13 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A15 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.12636 0.00000 0.00000 0.00001 0.00001 2.12638 A20 2.14662 0.00000 0.00000 0.00002 0.00002 2.14664 A21 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A22 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A23 1.67302 -0.00001 0.00000 0.00004 0.00004 1.67307 A24 2.13121 0.00000 0.00000 0.00000 0.00000 2.13121 A25 1.43300 0.00000 0.00000 -0.00009 -0.00009 1.43291 A26 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A27 1.72892 0.00001 0.00000 0.00007 0.00007 1.72899 A28 2.24693 0.00000 0.00000 0.00004 0.00004 2.24696 A29 2.12826 -0.00002 0.00000 0.00000 0.00000 2.12825 D1 -0.02044 0.00000 0.00000 0.00000 0.00000 -0.02044 D2 3.13280 0.00000 0.00000 0.00000 0.00000 3.13280 D3 3.12318 0.00000 0.00000 0.00000 0.00000 3.12318 D4 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D5 -0.00485 0.00000 0.00000 0.00001 0.00001 -0.00485 D6 3.13758 0.00000 0.00000 0.00001 0.00001 3.13759 D7 3.13479 0.00000 0.00000 0.00001 0.00001 3.13480 D8 -0.00596 0.00000 0.00000 0.00001 0.00001 -0.00595 D9 0.02957 0.00000 0.00000 -0.00002 -0.00002 0.02955 D10 3.03854 0.00000 0.00000 -0.00001 -0.00001 3.03853 D11 -3.12319 0.00000 0.00000 -0.00002 -0.00002 -3.12321 D12 -0.11422 0.00000 0.00000 -0.00001 -0.00001 -0.11423 D13 -0.01411 0.00000 0.00000 0.00003 0.00003 -0.01409 D14 3.00419 0.00000 0.00000 0.00006 0.00006 3.00424 D15 -3.02251 0.00000 0.00000 0.00001 0.00001 -3.02250 D16 -0.00421 0.00000 0.00000 0.00004 0.00004 -0.00417 D17 2.88352 0.00000 0.00000 0.00002 0.00002 2.88355 D18 -1.92637 -0.00001 0.00000 -0.00006 -0.00006 -1.92643 D19 -0.10160 0.00000 0.00000 0.00005 0.00005 -0.10155 D20 -0.39437 0.00000 0.00000 0.00004 0.00004 -0.39433 D21 1.07892 -0.00001 0.00000 -0.00004 -0.00004 1.07887 D22 2.90369 0.00000 0.00000 0.00007 0.00007 2.90376 D23 -0.01002 0.00000 0.00000 -0.00001 -0.00001 -0.01004 D24 -3.13208 0.00000 0.00000 -0.00002 -0.00002 -3.13210 D25 -3.02977 0.00000 0.00000 -0.00004 -0.00004 -3.02982 D26 0.13135 0.00000 0.00000 -0.00005 -0.00005 0.13131 D27 -3.04828 0.00000 0.00000 0.00000 0.00000 -3.04829 D28 0.49641 0.00000 0.00000 -0.00015 -0.00015 0.49626 D29 -0.03361 0.00000 0.00000 0.00003 0.00003 -0.03359 D30 -2.77210 0.00000 0.00000 -0.00012 -0.00012 -2.77222 D31 0.02013 0.00000 0.00000 0.00000 0.00000 0.02013 D32 -3.12233 0.00000 0.00000 0.00000 0.00000 -3.12234 D33 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D34 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D35 -0.98861 0.00000 0.00000 0.00021 0.00021 -0.98840 D36 1.16866 0.00000 0.00000 0.00020 0.00020 1.16886 D37 3.13249 0.00000 0.00000 0.00018 0.00018 3.13267 D38 -1.82028 0.00000 0.00000 -0.00018 -0.00018 -1.82046 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000396 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy= 1.165264D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,12) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3719 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3543 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0902 -DE/DX = 0.0 ! ! R13 R(11,14) 1.0826 -DE/DX = 0.0 ! ! R14 R(11,18) 1.0851 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0839 -DE/DX = 0.0 ! ! R16 R(12,16) 2.0774 -DE/DX = 0.0 ! ! R17 R(12,19) 1.0838 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1829 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.8776 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.9394 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6885 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3092 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.9992 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1583 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.4923 -DE/DX = 0.0 ! ! A9 A(4,3,12) 120.9028 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5123 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.6114 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4943 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6094 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.0024 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3785 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8243 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.6461 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.5296 -DE/DX = 0.0 ! ! A19 A(4,11,14) 121.8317 -DE/DX = 0.0 ! ! A20 A(4,11,18) 122.9922 -DE/DX = 0.0 ! ! A21 A(14,11,18) 111.61 -DE/DX = 0.0 ! ! A22 A(3,12,13) 124.0099 -DE/DX = 0.0 ! ! A23 A(3,12,16) 95.8572 -DE/DX = 0.0 ! ! A24 A(3,12,19) 122.1094 -DE/DX = 0.0 ! ! A25 A(13,12,16) 82.105 -DE/DX = 0.0 ! ! A26 A(13,12,19) 113.3443 -DE/DX = 0.0 ! ! A27 A(16,12,19) 99.06 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.7393 -DE/DX = 0.0 ! ! A29 A(12,16,15) 121.9401 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1711 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.496 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 178.9449 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.388 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2781 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.7701 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.6104 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.3413 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.6943 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 174.0953 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -178.9453 -DE/DX = 0.0 ! ! D12 D(8,2,3,12) -6.5444 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8086 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 172.1272 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) -173.177 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) -0.2412 -DE/DX = 0.0 ! ! D17 D(2,3,12,13) 165.2136 -DE/DX = 0.0 ! ! D18 D(2,3,12,16) -110.3731 -DE/DX = 0.0 ! ! D19 D(2,3,12,19) -5.8212 -DE/DX = 0.0 ! ! D20 D(4,3,12,13) -22.5957 -DE/DX = 0.0 ! ! D21 D(4,3,12,16) 61.8175 -DE/DX = 0.0 ! ! D22 D(4,3,12,19) 166.3694 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.5744 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.4552 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -173.5931 -DE/DX = 0.0 ! ! D26 D(11,4,5,9) 7.5261 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -174.6538 -DE/DX = 0.0 ! ! D28 D(3,4,11,18) 28.4423 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -1.9259 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -158.8298 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1536 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -178.8966 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.9856 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.0645 -DE/DX = 0.0 ! ! D35 D(3,12,16,15) -56.6432 -DE/DX = 0.0 ! ! D36 D(13,12,16,15) 66.9592 -DE/DX = 0.0 ! ! D37 D(19,12,16,15) 179.4782 -DE/DX = 0.0 ! ! D38 D(17,15,16,12) -104.2944 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627685 1.286982 0.003731 2 6 0 0.268445 2.186697 0.474106 3 6 0 1.505956 1.768128 1.123105 4 6 0 1.781257 0.338511 1.224069 5 6 0 0.783965 -0.580884 0.680981 6 6 0 -0.361129 -0.131979 0.114183 7 1 0 -1.559136 1.595520 -0.465554 8 1 0 0.090149 3.259617 0.393197 9 1 0 0.993583 -1.646154 0.768928 10 1 0 -1.112434 -0.819578 -0.274664 11 6 0 2.989153 -0.131147 1.673955 12 6 0 2.450728 2.693937 1.481810 13 1 0 3.271344 2.491144 2.160291 14 1 0 3.228421 -1.186964 1.670463 15 16 0 4.358189 0.758315 -0.014987 16 8 0 3.857663 2.121055 0.064769 17 8 0 5.620105 0.243548 0.410933 18 1 0 3.614338 0.417983 2.370367 19 1 0 2.360015 3.741323 1.218502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354175 0.000000 3 C 2.457015 1.458709 0.000000 4 C 2.862136 2.503364 1.459379 0.000000 5 C 2.437282 2.822775 2.496918 1.461104 0.000000 6 C 1.447999 2.429437 2.848567 2.458257 1.354258 7 H 1.087670 2.138342 3.456649 3.948813 3.397263 8 H 2.135008 1.090639 2.182158 3.476068 3.913265 9 H 3.437634 3.911968 3.470633 2.183227 1.089255 10 H 2.179468 3.391927 3.937759 3.458441 2.136951 11 C 4.228741 3.770184 2.471954 1.371856 2.459901 12 C 3.693354 2.456647 1.370542 2.462245 3.760834 13 H 4.615537 3.457355 2.171428 2.780413 4.220517 14 H 4.875239 4.644815 3.463965 2.149564 2.705877 15 S 5.013858 4.359528 3.232678 2.889995 3.879807 16 O 4.562647 3.613080 2.602913 2.972020 4.138576 17 O 6.347397 5.693863 4.444969 3.925170 4.913335 18 H 4.934662 4.233102 2.797111 2.163447 3.444238 19 H 4.052877 2.710286 2.152212 3.451684 4.631883 6 7 8 9 10 6 C 0.000000 7 H 2.180726 0.000000 8 H 3.432845 2.495359 0.000000 9 H 2.134634 4.306828 5.002395 0.000000 10 H 1.090162 2.463468 4.304889 2.491510 0.000000 11 C 3.695576 5.314679 4.641319 2.663948 4.592828 12 C 4.214587 4.591051 2.660339 4.633342 5.303405 13 H 4.925667 5.570524 3.719297 4.923548 6.008943 14 H 4.052144 5.935106 5.590370 2.453186 4.770902 15 S 4.804297 5.993217 4.963798 4.209105 5.699552 16 O 4.782971 5.468011 3.949474 4.784418 5.784842 17 O 6.000353 7.357823 6.298999 5.010373 6.850355 18 H 4.604038 6.016135 4.940040 3.700490 5.556089 19 H 4.860722 4.774962 2.462815 5.576215 5.923619 11 12 13 14 15 11 C 0.000000 12 C 2.882346 0.000000 13 H 2.681896 1.083915 0.000000 14 H 1.082594 3.962548 3.710829 0.000000 15 S 2.349027 3.102490 2.985927 2.810912 0.000000 16 O 2.901070 2.077418 2.207249 3.730575 1.453942 17 O 2.942368 4.146822 3.691696 3.058257 1.427874 18 H 1.085076 2.706195 2.111818 1.792946 2.521717 19 H 3.949592 1.083780 1.811197 5.024581 3.796385 16 17 18 19 16 O 0.000000 17 O 2.598281 0.000000 18 H 2.876707 2.809432 0.000000 19 H 2.489843 4.849205 3.734262 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010545 0.271649 -0.592905 2 6 0 -2.130380 1.197404 -0.143375 3 6 0 -0.885363 0.815455 0.513801 4 6 0 -0.584630 -0.606439 0.646335 5 6 0 -1.565619 -1.555282 0.124627 6 6 0 -2.718742 -1.139537 -0.451116 7 1 0 -3.947523 0.553054 -1.068205 8 1 0 -2.327770 2.264917 -0.247998 9 1 0 -1.337046 -2.614436 0.236091 10 1 0 -3.457846 -1.848871 -0.823973 11 6 0 0.631608 -1.044415 1.105608 12 6 0 0.042927 1.765671 0.851071 13 1 0 0.867289 1.592655 1.533248 14 1 0 0.889622 -2.095628 1.125422 15 16 0 1.983938 -0.168575 -0.603789 16 8 0 1.459276 1.186489 -0.553981 17 8 0 3.254980 -0.651214 -0.167515 18 1 0 1.247198 -0.468889 1.789135 19 1 0 -0.066510 2.805158 0.564593 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113677 0.6908582 0.5919449 ********************************************************************** 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 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221147 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069769 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142568 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795479 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259801 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055096 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.845513 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856679 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839413 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858728 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.543472 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.089126 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852408 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823307 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801846 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638808 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633189 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821416 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852235 Mulliken charges: 1 1 C -0.221147 2 C -0.069769 3 C -0.142568 4 C 0.204521 5 C -0.259801 6 C -0.055096 7 H 0.154487 8 H 0.143321 9 H 0.160587 10 H 0.141272 11 C -0.543472 12 C -0.089126 13 H 0.147592 14 H 0.176693 15 S 1.198154 16 O -0.638808 17 O -0.633189 18 H 0.178584 19 H 0.147765 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066660 2 C 0.073552 3 C -0.142568 4 C 0.204521 5 C -0.099214 6 C 0.086176 11 C -0.188195 12 C 0.206231 15 S 1.198154 16 O -0.638808 17 O -0.633189 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9004 N-N= 3.373164674622D+02 E-N=-6.031497294744D+02 KE=-3.430472025081D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RPM6|ZDO|C8H8O2S1|XZ9215|23-Jan-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-0.627685029,1.2869819193,0.00 37313449|C,0.2684453807,2.1866968111,0.4741063069|C,1.5059559951,1.768 1278026,1.1231051126|C,1.7812568097,0.3385114197,1.224069164|C,0.78396 46872,-0.5808837492,0.680981124|C,-0.3611291438,-0.1319788865,0.114182 7934|H,-1.5591360821,1.5955196027,-0.465553856|H,0.0901492352,3.259616 9755,0.393196788|H,0.9935832822,-1.6461544057,0.7689276362|H,-1.112433 9655,-0.8195776867,-0.2746637837|C,2.9891528006,-0.1311472114,1.673955 2578|C,2.4507275081,2.6939365739,1.4818104571|H,3.2713440395,2.4911437 199,2.1602909237|H,3.2284207026,-1.1869641555,1.6704625726|S,4.3581886 51,0.7583148821,-0.0149874031|O,3.8576629085,2.1210551396,0.0647689638 |O,5.6201048124,0.2435481991,0.4109328881|H,3.6143382874,0.4179827952, 2.3703672755|H,2.3600147502,3.7413234045,1.2185024344||Version=EM64W-G 09RevD.01|State=1-A|HF=-0.0037278|RMSD=3.520e-009|RMSF=4.448e-006|Dipo le=-1.1054981,0.2426836,-0.1451051|PG=C01 [X(C8H8O2S1)]||@ THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL 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 Tue Jan 23 14:17:50 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: "H:\computaional year 3\exercise 3\DA reaction exo\exo TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.627685029,1.2869819193,0.0037313449 C,0,0.2684453807,2.1866968111,0.4741063069 C,0,1.5059559951,1.7681278026,1.1231051126 C,0,1.7812568097,0.3385114197,1.224069164 C,0,0.7839646872,-0.5808837492,0.680981124 C,0,-0.3611291438,-0.1319788865,0.1141827934 H,0,-1.5591360821,1.5955196027,-0.465553856 H,0,0.0901492352,3.2596169755,0.393196788 H,0,0.9935832822,-1.6461544057,0.7689276362 H,0,-1.1124339655,-0.8195776867,-0.2746637837 C,0,2.9891528006,-0.1311472114,1.6739552578 C,0,2.4507275081,2.6939365739,1.4818104571 H,0,3.2713440395,2.4911437199,2.1602909237 H,0,3.2284207026,-1.1869641555,1.6704625726 S,0,4.358188651,0.7583148821,-0.0149874031 O,0,3.8576629085,2.1210551396,0.0647689638 O,0,5.6201048124,0.2435481991,0.4109328881 H,0,3.6143382874,0.4179827952,2.3703672755 H,0,2.3600147502,3.7413234045,1.2185024344 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4587 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.3705 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4611 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3719 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3543 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(11,14) 1.0826 calculate D2E/DX2 analytically ! ! R14 R(11,18) 1.0851 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(12,16) 2.0774 calculate D2E/DX2 analytically ! ! R17 R(12,19) 1.0838 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4539 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1829 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.8776 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.9394 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6885 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3092 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.9992 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.1583 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.4923 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 120.9028 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5123 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.6114 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4943 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6094 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.0024 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3785 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8243 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.6461 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.5296 calculate D2E/DX2 analytically ! ! A19 A(4,11,14) 121.8317 calculate D2E/DX2 analytically ! ! A20 A(4,11,18) 122.9922 calculate D2E/DX2 analytically ! ! A21 A(14,11,18) 111.61 calculate D2E/DX2 analytically ! ! A22 A(3,12,13) 124.0099 calculate D2E/DX2 analytically ! ! A23 A(3,12,16) 95.8572 calculate D2E/DX2 analytically ! ! A24 A(3,12,19) 122.1094 calculate D2E/DX2 analytically ! ! A25 A(13,12,16) 82.105 calculate D2E/DX2 analytically ! ! A26 A(13,12,19) 113.3443 calculate D2E/DX2 analytically ! ! A27 A(16,12,19) 99.06 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.7393 calculate D2E/DX2 analytically ! ! A29 A(12,16,15) 121.9401 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1711 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.496 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 178.9449 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.388 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2781 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.7701 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.6104 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.3413 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.6943 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 174.0953 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -178.9453 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,12) -6.5444 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8086 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 172.1272 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) -173.177 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) -0.2412 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,13) 165.2136 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,16) -110.3731 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,19) -5.8212 calculate D2E/DX2 analytically ! ! D20 D(4,3,12,13) -22.5957 calculate D2E/DX2 analytically ! ! D21 D(4,3,12,16) 61.8175 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,19) 166.3694 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.5744 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.4552 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -173.5931 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,9) 7.5261 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -174.6538 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,18) 28.4423 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -1.9259 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -158.8298 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1536 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -178.8966 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.9856 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.0645 calculate D2E/DX2 analytically ! ! D35 D(3,12,16,15) -56.6432 calculate D2E/DX2 analytically ! ! D36 D(13,12,16,15) 66.9592 calculate D2E/DX2 analytically ! ! D37 D(19,12,16,15) 179.4782 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,12) -104.2944 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 -0.627685 1.286982 0.003731 2 6 0 0.268445 2.186697 0.474106 3 6 0 1.505956 1.768128 1.123105 4 6 0 1.781257 0.338511 1.224069 5 6 0 0.783965 -0.580884 0.680981 6 6 0 -0.361129 -0.131979 0.114183 7 1 0 -1.559136 1.595520 -0.465554 8 1 0 0.090149 3.259617 0.393197 9 1 0 0.993583 -1.646154 0.768928 10 1 0 -1.112434 -0.819578 -0.274664 11 6 0 2.989153 -0.131147 1.673955 12 6 0 2.450728 2.693937 1.481810 13 1 0 3.271344 2.491144 2.160291 14 1 0 3.228421 -1.186964 1.670463 15 16 0 4.358189 0.758315 -0.014987 16 8 0 3.857663 2.121055 0.064769 17 8 0 5.620105 0.243548 0.410933 18 1 0 3.614338 0.417983 2.370367 19 1 0 2.360015 3.741323 1.218502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354175 0.000000 3 C 2.457015 1.458709 0.000000 4 C 2.862136 2.503364 1.459379 0.000000 5 C 2.437282 2.822775 2.496918 1.461104 0.000000 6 C 1.447999 2.429437 2.848567 2.458257 1.354258 7 H 1.087670 2.138342 3.456649 3.948813 3.397263 8 H 2.135008 1.090639 2.182158 3.476068 3.913265 9 H 3.437634 3.911968 3.470633 2.183227 1.089255 10 H 2.179468 3.391927 3.937759 3.458441 2.136951 11 C 4.228741 3.770184 2.471954 1.371856 2.459901 12 C 3.693354 2.456647 1.370542 2.462245 3.760834 13 H 4.615537 3.457355 2.171428 2.780413 4.220517 14 H 4.875239 4.644815 3.463965 2.149564 2.705877 15 S 5.013858 4.359528 3.232678 2.889995 3.879807 16 O 4.562647 3.613080 2.602913 2.972020 4.138576 17 O 6.347397 5.693863 4.444969 3.925170 4.913335 18 H 4.934662 4.233102 2.797111 2.163447 3.444238 19 H 4.052877 2.710286 2.152212 3.451684 4.631883 6 7 8 9 10 6 C 0.000000 7 H 2.180726 0.000000 8 H 3.432845 2.495359 0.000000 9 H 2.134634 4.306828 5.002395 0.000000 10 H 1.090162 2.463468 4.304889 2.491510 0.000000 11 C 3.695576 5.314679 4.641319 2.663948 4.592828 12 C 4.214587 4.591051 2.660339 4.633342 5.303405 13 H 4.925667 5.570524 3.719297 4.923548 6.008943 14 H 4.052144 5.935106 5.590370 2.453186 4.770902 15 S 4.804297 5.993217 4.963798 4.209105 5.699552 16 O 4.782971 5.468011 3.949474 4.784418 5.784842 17 O 6.000353 7.357823 6.298999 5.010373 6.850355 18 H 4.604038 6.016135 4.940040 3.700490 5.556089 19 H 4.860722 4.774962 2.462815 5.576215 5.923619 11 12 13 14 15 11 C 0.000000 12 C 2.882346 0.000000 13 H 2.681896 1.083915 0.000000 14 H 1.082594 3.962548 3.710829 0.000000 15 S 2.349027 3.102490 2.985927 2.810912 0.000000 16 O 2.901070 2.077418 2.207249 3.730575 1.453942 17 O 2.942368 4.146822 3.691696 3.058257 1.427874 18 H 1.085076 2.706195 2.111818 1.792946 2.521717 19 H 3.949592 1.083780 1.811197 5.024581 3.796385 16 17 18 19 16 O 0.000000 17 O 2.598281 0.000000 18 H 2.876707 2.809432 0.000000 19 H 2.489843 4.849205 3.734262 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010545 0.271649 -0.592905 2 6 0 -2.130380 1.197404 -0.143375 3 6 0 -0.885363 0.815455 0.513801 4 6 0 -0.584630 -0.606439 0.646335 5 6 0 -1.565619 -1.555282 0.124627 6 6 0 -2.718742 -1.139537 -0.451116 7 1 0 -3.947523 0.553054 -1.068205 8 1 0 -2.327770 2.264917 -0.247998 9 1 0 -1.337046 -2.614436 0.236091 10 1 0 -3.457846 -1.848871 -0.823973 11 6 0 0.631608 -1.044415 1.105608 12 6 0 0.042927 1.765671 0.851071 13 1 0 0.867289 1.592655 1.533248 14 1 0 0.889622 -2.095628 1.125422 15 16 0 1.983938 -0.168575 -0.603789 16 8 0 1.459276 1.186489 -0.553981 17 8 0 3.254980 -0.651214 -0.167515 18 1 0 1.247198 -0.468889 1.789135 19 1 0 -0.066510 2.805158 0.564593 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113677 0.6908582 0.5919449 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 337.3164674622 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: "H:\computaional year 3\exercise 3\DA reaction exo\exo TS.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) = -0.372778297600E-02 A.U. after 2 cycles NFock= 1 Conv=0.33D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-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=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 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=3.87D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 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 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221147 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069769 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142568 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795479 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259801 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055096 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.845513 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856679 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839413 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858728 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.543472 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.089126 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852408 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823307 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801846 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638808 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633189 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821416 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852235 Mulliken charges: 1 1 C -0.221147 2 C -0.069769 3 C -0.142568 4 C 0.204521 5 C -0.259801 6 C -0.055096 7 H 0.154487 8 H 0.143321 9 H 0.160587 10 H 0.141272 11 C -0.543472 12 C -0.089126 13 H 0.147592 14 H 0.176693 15 S 1.198154 16 O -0.638808 17 O -0.633189 18 H 0.178584 19 H 0.147765 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066660 2 C 0.073552 3 C -0.142568 4 C 0.204521 5 C -0.099214 6 C 0.086176 11 C -0.188195 12 C 0.206231 15 S 1.198154 16 O -0.638808 17 O -0.633189 APT charges: 1 1 C -0.439007 2 C 0.039197 3 C -0.430170 4 C 0.488954 5 C -0.407815 6 C 0.118608 7 H 0.201006 8 H 0.161255 9 H 0.183926 10 H 0.172897 11 C -0.885602 12 C 0.039419 13 H 0.129417 14 H 0.227718 15 S 1.399858 16 O -0.536316 17 O -0.835919 18 H 0.186821 19 H 0.185735 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.238002 2 C 0.200453 3 C -0.430170 4 C 0.488954 5 C -0.223889 6 C 0.291505 11 C -0.471063 12 C 0.354571 15 S 1.399858 16 O -0.536316 17 O -0.835919 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9004 N-N= 3.373164674622D+02 E-N=-6.031497294739D+02 KE=-3.430472025036D+01 Exact polarizability: 159.976 -11.122 117.254 17.451 0.062 47.191 Approx polarizability: 127.268 -14.941 106.598 18.809 -1.834 37.928 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -351.7593 -1.4317 -0.4239 -0.1337 0.3343 0.5380 Low frequencies --- 1.3205 66.1127 96.0140 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2708057 37.4150525 41.2731290 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -351.7593 66.1127 96.0140 Red. masses -- 7.2554 7.5120 5.8483 Frc consts -- 0.5289 0.0193 0.0318 IR Inten -- 33.3673 3.0372 0.9187 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.16 0.06 0.21 -0.11 -0.02 0.03 2 6 0.05 -0.01 0.01 -0.10 0.03 0.16 0.01 -0.03 -0.17 3 6 0.02 -0.06 -0.06 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 4 6 0.00 0.02 -0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.09 5 6 0.02 0.02 0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 6 6 -0.01 0.02 0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 7 1 0.00 0.03 0.05 -0.23 0.09 0.38 -0.11 0.00 0.04 8 1 0.05 -0.01 0.02 -0.12 0.04 0.27 0.11 -0.03 -0.33 9 1 0.00 0.02 0.03 0.00 0.01 -0.29 -0.24 -0.04 0.21 10 1 0.00 0.00 0.03 -0.14 0.08 0.04 -0.34 -0.01 0.43 11 6 0.20 0.08 -0.27 -0.02 -0.07 -0.13 -0.04 -0.07 -0.15 12 6 0.31 -0.10 -0.29 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 13 1 -0.02 -0.04 0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 14 1 0.14 0.06 -0.26 -0.04 -0.07 -0.18 -0.06 -0.07 -0.18 15 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 0.13 0.10 0.00 16 8 -0.23 0.06 0.24 -0.04 -0.11 -0.24 0.18 0.11 0.17 17 8 -0.02 0.05 0.02 0.12 0.22 0.34 0.09 -0.04 -0.03 18 1 -0.04 -0.06 0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 19 1 0.39 -0.14 -0.47 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 4 5 6 A A A Frequencies -- 107.7845 158.3577 218.3060 Red. masses -- 4.9990 13.1320 5.5491 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9395 6.9541 38.8449 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.07 -0.16 0.09 -0.05 0.04 0.03 -0.02 -0.10 2 6 0.17 0.01 -0.11 0.11 -0.04 -0.02 -0.06 0.03 -0.03 3 6 0.06 -0.06 0.06 0.11 -0.03 -0.01 -0.09 0.09 0.07 4 6 -0.03 -0.08 0.08 0.10 -0.04 -0.05 0.05 0.10 -0.06 5 6 -0.13 -0.02 0.16 0.07 -0.05 0.03 0.03 0.05 0.09 6 6 -0.04 0.05 0.04 0.05 -0.05 0.08 0.02 -0.01 0.06 7 1 0.24 0.12 -0.33 0.08 -0.04 0.04 0.08 -0.08 -0.25 8 1 0.29 0.02 -0.22 0.12 -0.04 -0.06 -0.09 0.02 -0.07 9 1 -0.27 -0.04 0.32 0.07 -0.05 0.05 0.03 0.06 0.21 10 1 -0.11 0.09 0.08 0.00 -0.05 0.16 0.01 -0.05 0.16 11 6 -0.03 -0.14 0.02 0.11 -0.04 -0.13 0.18 0.13 -0.32 12 6 0.07 -0.10 0.12 0.07 -0.03 0.05 -0.18 0.11 0.22 13 1 0.06 -0.16 0.12 0.11 -0.06 0.00 -0.12 0.06 0.13 14 1 -0.07 -0.15 -0.02 0.16 -0.04 -0.20 0.17 0.13 -0.37 15 16 -0.03 0.01 -0.06 -0.11 0.14 -0.18 0.01 -0.13 -0.06 16 8 -0.16 -0.04 -0.10 0.12 0.22 -0.12 -0.04 -0.13 0.09 17 8 0.03 0.25 0.04 -0.47 -0.23 0.49 0.04 0.00 0.08 18 1 0.06 -0.17 -0.05 0.17 -0.08 -0.15 0.15 0.08 -0.22 19 1 0.11 -0.09 0.17 0.04 -0.01 0.13 -0.22 0.13 0.33 7 8 9 A A A Frequencies -- 239.2868 291.8197 304.0091 Red. masses -- 3.7028 10.5489 10.8852 Frc consts -- 0.1249 0.5293 0.5927 IR Inten -- 8.2954 42.1470 109.5403 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.12 0.05 0.02 -0.06 -0.04 0.02 0.04 2 6 -0.12 -0.01 0.19 0.03 0.00 0.01 0.01 0.03 -0.07 3 6 -0.08 -0.01 0.12 0.01 -0.02 0.06 -0.04 0.01 -0.02 4 6 -0.09 0.00 0.13 0.05 -0.02 -0.06 -0.01 0.03 0.03 5 6 -0.12 0.00 0.18 0.00 0.00 0.01 0.04 0.02 -0.05 6 6 0.04 -0.01 -0.15 -0.03 0.01 0.06 0.01 0.02 0.01 7 1 0.10 0.00 -0.25 0.12 0.03 -0.18 -0.08 0.00 0.11 8 1 -0.24 -0.01 0.42 0.07 0.00 -0.03 0.05 0.03 -0.16 9 1 -0.22 0.00 0.38 -0.04 0.00 0.04 0.10 0.03 -0.16 10 1 0.13 -0.01 -0.33 -0.10 0.02 0.19 0.02 0.02 0.00 11 6 0.00 0.00 -0.08 0.09 -0.06 -0.19 -0.05 0.12 0.18 12 6 0.03 -0.02 -0.14 -0.07 0.05 0.06 0.05 -0.07 0.01 13 1 0.06 0.05 -0.14 0.05 0.10 -0.09 -0.14 -0.14 0.24 14 1 0.00 0.00 -0.16 0.11 -0.08 -0.43 0.03 0.15 0.34 15 16 0.08 0.04 -0.04 0.08 0.16 0.30 0.25 0.13 -0.20 16 8 0.05 0.03 -0.01 -0.26 0.00 -0.39 -0.47 -0.19 0.20 17 8 0.02 -0.06 0.03 0.00 -0.31 -0.11 -0.01 -0.22 0.09 18 1 0.06 -0.04 -0.11 0.02 -0.23 0.03 -0.02 0.30 -0.02 19 1 0.06 -0.05 -0.28 -0.23 0.06 0.18 0.19 -0.07 -0.04 10 11 12 A A A Frequencies -- 348.0501 419.6490 436.5625 Red. masses -- 2.7379 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6203 4.4564 8.3236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.03 -0.03 -0.10 0.08 -0.07 0.05 0.13 2 6 -0.04 0.01 0.00 -0.04 0.01 -0.08 0.06 0.01 -0.05 3 6 -0.06 -0.02 -0.02 0.00 0.15 -0.06 0.08 -0.07 -0.14 4 6 -0.05 -0.01 -0.04 -0.06 0.15 0.03 0.03 -0.07 0.01 5 6 -0.03 -0.03 0.00 0.03 0.04 0.07 -0.08 -0.02 0.13 6 6 -0.03 -0.01 -0.01 0.07 -0.09 -0.06 0.08 0.05 -0.15 7 1 -0.01 -0.01 -0.05 -0.14 -0.16 0.24 -0.24 0.07 0.47 8 1 -0.05 0.01 0.03 -0.13 -0.02 -0.16 0.08 0.02 0.02 9 1 -0.04 -0.03 0.03 0.12 0.06 0.14 -0.23 -0.04 0.29 10 1 -0.04 0.00 0.00 0.20 -0.14 -0.22 0.21 0.07 -0.48 11 6 0.03 0.24 0.01 -0.11 -0.08 -0.06 0.08 0.03 -0.02 12 6 0.10 -0.21 0.11 0.13 -0.01 0.09 -0.09 0.01 0.03 13 1 0.06 -0.48 0.10 0.04 -0.28 0.13 -0.11 0.07 0.06 14 1 0.21 0.29 0.20 -0.34 -0.14 -0.22 0.13 0.04 0.13 15 16 0.00 -0.01 0.02 0.00 0.01 0.01 -0.01 0.00 0.01 16 8 0.05 0.04 -0.10 -0.01 0.00 -0.03 -0.02 -0.01 0.00 17 8 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 18 1 -0.14 0.46 0.00 0.06 -0.31 -0.04 0.08 0.15 -0.11 19 1 0.29 -0.14 0.30 0.36 0.04 0.22 -0.20 0.02 0.09 13 14 15 A A A Frequencies -- 448.2736 489.3999 558.2161 Red. masses -- 2.8239 4.8024 6.7800 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.6056 0.5121 1.3803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.08 -0.17 0.08 -0.11 0.24 0.08 0.12 2 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 -0.03 0.35 -0.02 3 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 -0.16 -0.02 -0.06 4 6 -0.09 -0.02 0.22 0.18 0.02 0.08 -0.15 -0.05 -0.05 5 6 0.02 0.02 -0.06 0.13 0.14 0.06 0.12 -0.33 0.05 6 6 0.00 0.02 -0.02 0.12 0.16 0.08 0.25 0.04 0.13 7 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 0.18 -0.17 0.07 8 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 -0.01 0.33 -0.05 9 1 0.16 0.01 -0.39 0.03 0.11 0.03 0.13 -0.31 0.00 10 1 0.11 0.02 -0.24 0.18 0.03 0.17 0.10 0.22 0.05 11 6 0.05 0.04 -0.07 0.14 -0.15 0.09 -0.15 0.00 -0.09 12 6 -0.03 -0.03 -0.02 -0.07 -0.20 -0.04 -0.12 -0.08 -0.09 13 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 -0.14 -0.10 -0.08 14 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 -0.13 0.00 -0.11 15 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 16 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 -0.01 0.01 17 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 18 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 -0.15 0.01 -0.10 19 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 -0.07 -0.09 -0.12 16 17 18 A A A Frequencies -- 707.5648 712.6956 747.5093 Red. masses -- 1.4229 1.7253 1.1258 Frc consts -- 0.4197 0.5163 0.3706 IR Inten -- 21.3518 0.7165 7.5467 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.04 0.01 0.00 -0.03 -0.01 0.00 0.01 2 6 0.01 0.00 0.02 -0.02 0.00 0.03 -0.01 0.00 0.01 3 6 0.05 -0.01 -0.11 0.07 0.00 -0.13 -0.02 0.01 0.05 4 6 -0.05 -0.01 0.10 -0.07 -0.01 0.16 0.03 0.00 -0.05 5 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 6 6 -0.02 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 0.01 7 1 -0.02 0.01 0.08 0.10 0.00 -0.21 0.05 -0.01 -0.10 8 1 -0.17 0.00 0.37 -0.04 0.00 0.09 0.05 0.00 -0.10 9 1 0.05 -0.01 -0.12 0.23 -0.01 -0.49 0.04 0.01 -0.08 10 1 -0.08 0.01 0.14 0.06 0.01 -0.12 0.05 0.00 -0.09 11 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 -0.04 -0.04 12 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 0.01 13 1 -0.40 0.08 0.52 0.20 -0.09 -0.27 -0.13 0.04 0.18 14 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 -0.28 -0.09 0.62 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 16 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.03 0.01 0.23 0.07 -0.29 0.29 0.19 -0.47 19 1 0.31 -0.08 -0.43 -0.23 0.11 0.45 0.15 -0.05 -0.24 19 20 21 A A A Frequencies -- 813.7910 822.3795 855.4534 Red. masses -- 1.2855 5.2308 2.8849 Frc consts -- 0.5016 2.0843 1.2439 IR Inten -- 51.6984 5.3839 28.6644 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.07 0.29 -0.09 0.12 0.05 -0.01 0.02 2 6 -0.03 0.02 0.06 0.03 0.22 -0.01 0.11 -0.10 0.05 3 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 -0.01 -0.13 -0.02 4 6 0.03 0.00 -0.05 0.09 0.04 0.07 -0.07 0.11 -0.04 5 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 0.06 0.14 0.04 6 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 0.04 0.04 0.02 7 1 0.30 0.00 -0.53 0.19 0.03 0.31 0.08 0.11 0.05 8 1 0.14 0.01 -0.29 -0.14 0.17 0.01 0.18 -0.08 0.14 9 1 0.11 0.01 -0.21 0.00 0.21 0.10 0.17 0.16 0.04 10 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 0.12 -0.05 0.04 11 6 0.01 -0.01 0.03 0.14 -0.01 0.06 -0.11 0.09 -0.04 12 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 -0.07 -0.12 -0.01 13 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 -0.13 0.14 0.11 14 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 -0.56 -0.04 0.05 15 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 16 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.12 -0.03 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.04 0.02 18 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 -0.10 -0.18 0.15 19 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 -0.50 -0.13 0.03 22 23 24 A A A Frequencies -- 893.3416 897.8426 945.4781 Red. masses -- 4.4569 1.6003 1.5382 Frc consts -- 2.0956 0.7601 0.8101 IR Inten -- 84.3318 16.3025 6.3010 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.07 0.04 0.00 -0.06 -0.04 0.02 0.00 2 6 0.06 -0.09 0.07 0.04 0.00 -0.07 -0.03 0.04 -0.05 3 6 0.04 -0.06 -0.05 -0.03 0.00 0.06 0.02 0.00 0.01 4 6 -0.02 0.05 0.00 0.04 0.01 -0.08 0.03 0.02 -0.02 5 6 0.06 0.12 -0.03 -0.04 0.04 0.11 -0.02 -0.10 -0.03 6 6 0.04 0.01 0.00 -0.03 0.00 0.07 -0.03 -0.02 0.01 7 1 0.21 0.10 -0.26 -0.16 -0.01 0.32 -0.01 -0.03 -0.11 8 1 0.25 -0.07 -0.09 -0.22 0.00 0.42 -0.10 0.04 0.12 9 1 -0.03 0.13 0.33 0.31 0.04 -0.53 -0.08 -0.09 0.02 10 1 0.08 -0.06 0.08 0.20 -0.03 -0.33 -0.02 0.06 -0.18 11 6 -0.10 0.08 -0.04 -0.02 -0.01 0.00 0.05 0.11 0.05 12 6 -0.06 -0.11 -0.02 0.00 -0.03 0.00 0.06 -0.04 0.06 13 1 0.05 -0.10 -0.16 0.08 0.04 -0.08 0.17 0.38 -0.02 14 1 -0.03 0.09 -0.35 0.10 0.02 -0.02 -0.42 -0.05 -0.18 15 16 0.01 0.09 0.05 0.00 0.02 0.01 0.00 0.01 0.00 16 8 0.10 -0.29 0.03 0.02 -0.05 0.01 0.01 -0.02 0.00 17 8 -0.19 0.09 -0.06 -0.04 0.02 -0.01 -0.01 0.01 0.00 18 1 0.14 0.12 -0.31 -0.15 0.07 0.06 0.46 -0.40 0.05 19 1 0.05 -0.17 -0.30 -0.03 -0.06 -0.10 -0.23 -0.12 -0.20 25 26 27 A A A Frequencies -- 955.6367 962.5815 985.6937 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0115 1.4697 3.7765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 -0.06 0.00 0.12 2 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 3 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 4 6 -0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 -0.02 5 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 -0.05 -0.01 0.09 6 6 0.00 -0.02 0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 7 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 0.23 0.02 -0.43 8 1 -0.21 0.06 0.16 -0.23 -0.03 0.55 -0.13 -0.01 0.27 9 1 -0.04 0.08 0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 10 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 -0.30 0.01 0.57 11 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 0.01 0.01 0.00 12 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 13 1 0.21 0.45 -0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 14 1 0.31 0.04 0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 17 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 18 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 19 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 0.04 0.01 0.01 28 29 30 A A A Frequencies -- 1040.5410 1058.0268 1106.3711 Red. masses -- 1.3833 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.4959 19.8772 4.0105 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 0.13 -0.05 2 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 0.01 0.06 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 0.04 0.02 -0.03 0.01 4 6 -0.02 0.00 0.04 0.00 0.00 -0.01 0.01 0.04 0.01 5 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 -0.06 0.01 6 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.16 -0.02 7 1 -0.01 -0.02 0.00 -0.01 -0.04 -0.02 -0.04 0.34 -0.02 8 1 -0.04 0.01 0.01 -0.03 0.01 0.02 0.49 0.18 0.27 9 1 -0.07 -0.02 0.07 0.01 0.00 0.01 0.53 0.07 0.28 10 1 -0.01 0.02 -0.03 0.00 -0.01 0.00 0.07 -0.29 0.03 11 6 0.08 0.01 -0.09 -0.02 -0.01 0.03 0.00 -0.02 -0.01 12 6 0.01 0.02 -0.01 0.08 -0.01 -0.09 -0.01 0.01 -0.01 13 1 -0.07 0.02 0.10 -0.43 0.16 0.56 -0.02 -0.05 -0.01 14 1 -0.31 -0.08 0.54 0.11 0.02 -0.13 0.05 0.00 0.05 15 16 0.03 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 16 8 0.03 -0.05 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 17 8 -0.07 0.03 -0.02 -0.04 0.02 -0.01 0.01 0.00 0.00 18 1 -0.43 -0.20 0.55 0.11 0.06 -0.15 -0.06 0.02 0.02 19 1 -0.06 0.04 0.11 -0.38 0.10 0.47 0.05 0.02 0.02 31 32 33 A A A Frequencies -- 1166.9201 1178.5236 1194.4455 Red. masses -- 1.3701 11.5437 1.0587 Frc consts -- 1.0992 9.4465 0.8900 IR Inten -- 11.9921 266.7669 1.8196 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.01 0.00 0.04 0.00 0.01 0.01 0.01 3 6 -0.05 0.06 -0.04 0.00 -0.04 -0.01 -0.03 0.03 -0.01 4 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 -0.01 -0.04 -0.01 5 6 0.01 -0.07 0.00 0.00 0.01 0.00 0.02 0.00 0.01 6 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.13 0.53 0.07 -0.05 -0.21 -0.02 0.14 0.63 0.08 8 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 -0.27 -0.05 -0.14 9 1 0.29 0.02 0.15 -0.11 -0.02 -0.07 -0.24 -0.08 -0.12 10 1 -0.34 0.45 -0.17 0.13 -0.19 0.07 0.36 -0.48 0.18 11 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 12 6 0.00 -0.05 0.01 -0.04 0.05 0.06 0.01 0.00 0.00 13 1 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 0.04 0.01 14 1 0.18 0.01 0.07 -0.03 -0.01 -0.25 -0.02 -0.01 0.00 15 16 0.01 -0.01 0.00 0.29 -0.24 0.07 0.00 0.00 0.00 16 8 0.00 0.01 0.00 -0.11 0.30 0.01 0.00 0.00 0.00 17 8 -0.02 0.01 -0.01 -0.47 0.18 -0.16 0.00 0.00 0.00 18 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 0.03 -0.03 0.01 19 1 -0.16 -0.07 -0.08 0.18 0.02 -0.14 -0.03 0.00 -0.01 34 35 36 A A A Frequencies -- 1271.4443 1301.9203 1322.5806 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1461 1.2397 IR Inten -- 1.0049 27.1093 23.0340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.01 0.00 0.01 0.01 -0.06 0.01 2 6 0.00 0.03 0.00 0.03 -0.03 0.02 -0.04 0.00 -0.02 3 6 0.06 -0.07 0.04 -0.03 0.04 -0.02 -0.04 -0.03 -0.02 4 6 -0.04 -0.10 -0.03 -0.05 0.03 -0.02 -0.03 -0.06 -0.02 5 6 -0.01 0.03 -0.01 -0.03 -0.02 -0.01 0.02 0.04 0.01 6 6 -0.01 0.03 0.00 0.00 0.04 0.00 0.02 0.02 0.01 7 1 -0.03 -0.08 -0.02 -0.02 -0.16 -0.01 0.08 0.23 0.04 8 1 -0.57 -0.11 -0.29 0.12 0.00 0.06 0.21 0.05 0.11 9 1 0.60 0.19 0.30 0.06 0.01 0.03 0.07 0.05 0.04 10 1 0.05 -0.05 0.03 0.13 -0.15 0.06 -0.08 0.14 -0.04 11 6 -0.01 0.03 0.00 -0.03 0.00 -0.01 -0.02 0.02 0.00 12 6 -0.01 0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 13 1 -0.01 -0.08 -0.01 -0.01 -0.09 -0.01 0.12 0.61 -0.01 14 1 -0.05 0.01 0.00 0.57 0.16 0.36 0.10 0.04 0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.11 -0.13 0.01 0.33 -0.51 0.10 0.11 -0.16 0.02 19 1 0.10 0.04 0.03 -0.15 -0.04 -0.09 0.52 0.14 0.33 37 38 39 A A A Frequencies -- 1359.6754 1382.1719 1448.0939 Red. masses -- 1.9050 1.9547 6.5206 Frc consts -- 2.0750 2.2001 8.0563 IR Inten -- 7.2001 14.5427 16.7485 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.01 -0.04 0.14 -0.02 -0.07 0.18 -0.03 2 6 0.10 -0.06 0.05 0.05 0.02 0.03 0.22 -0.06 0.12 3 6 -0.08 0.06 -0.05 0.07 -0.07 0.03 -0.25 0.28 -0.12 4 6 0.04 0.09 0.03 0.04 0.09 0.02 -0.11 -0.35 -0.06 5 6 -0.08 -0.09 -0.04 0.06 0.01 0.03 0.18 0.15 0.09 6 6 -0.04 0.07 -0.02 0.01 -0.14 0.01 0.00 -0.19 0.00 7 1 -0.08 -0.42 -0.04 -0.09 -0.15 -0.05 -0.15 -0.39 -0.08 8 1 -0.13 -0.09 -0.06 -0.48 -0.10 -0.25 -0.02 -0.05 -0.02 9 1 0.21 0.01 0.11 -0.45 -0.13 -0.22 -0.07 0.02 -0.04 10 1 0.28 -0.36 0.14 -0.14 0.09 -0.07 -0.29 0.25 -0.14 11 6 0.06 -0.04 0.02 -0.08 0.02 -0.04 0.05 0.02 0.03 12 6 -0.04 -0.07 -0.01 -0.06 -0.05 -0.03 0.05 -0.01 0.02 13 1 0.06 0.45 -0.02 -0.01 0.20 -0.02 0.02 0.12 0.02 14 1 -0.11 -0.07 -0.09 0.24 0.10 0.15 -0.22 -0.09 -0.10 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.13 0.23 -0.02 0.04 -0.17 0.03 0.06 -0.04 0.00 19 1 0.27 0.03 0.20 0.29 0.03 0.17 -0.22 -0.02 -0.09 40 41 42 A A A Frequencies -- 1572.6753 1651.0582 1658.7804 Red. masses -- 8.3346 9.6258 9.8552 Frc consts -- 12.1454 15.4602 15.9770 IR Inten -- 140.3654 98.5075 18.0591 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 2 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 3 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 4 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 5 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 6 6 0.10 -0.04 0.05 -0.05 0.00 -0.02 0.35 -0.24 0.17 7 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 8 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 9 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.03 10 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 11 6 -0.20 0.14 -0.14 -0.32 0.12 -0.15 0.18 -0.06 0.08 12 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 13 1 -0.22 0.06 0.05 0.19 -0.07 0.08 0.06 -0.02 0.03 14 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 15 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 19 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 43 44 45 A A A Frequencies -- 1734.2658 2707.7576 2709.9210 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0369 4.7355 4.7331 IR Inten -- 48.6926 34.7718 63.6577 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.09 -0.25 0.04 0.01 0.00 0.01 0.00 0.00 0.00 8 1 0.11 -0.14 0.05 -0.01 0.05 0.00 0.00 0.00 0.00 9 1 -0.04 -0.18 -0.02 0.00 0.01 0.00 -0.01 0.05 -0.01 10 1 0.02 -0.27 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 11 6 0.02 -0.01 0.01 0.00 0.01 0.01 0.03 0.07 0.04 12 6 -0.01 -0.02 -0.01 -0.05 0.05 -0.05 0.01 -0.01 0.01 13 1 -0.01 -0.01 0.01 0.59 -0.08 0.49 -0.08 0.01 -0.07 14 1 0.00 -0.02 0.00 0.02 -0.08 0.00 0.16 -0.52 0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.01 -0.01 -0.07 -0.06 -0.07 -0.49 -0.40 -0.53 19 1 0.01 -0.02 0.00 0.03 -0.59 0.14 0.00 0.09 -0.02 46 47 48 A A A Frequencies -- 2743.8972 2746.8365 2756.4947 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5690 50.1986 71.8224 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 2 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 6 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 7 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 8 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 9 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 10 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 14 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 19 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 49 50 51 A A A Frequencies -- 2761.2225 2765.5643 2776.0008 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1357 209.5144 111.9411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 6 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 7 1 0.18 -0.05 0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 8 1 0.01 -0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 9 1 -0.04 0.19 -0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 10 1 0.13 0.13 0.07 0.22 0.21 0.11 0.08 0.08 0.04 11 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 12 6 -0.03 -0.05 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 13 1 0.44 -0.10 0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 14 1 -0.03 0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.03 -0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 19 1 -0.07 0.69 -0.19 0.02 -0.21 0.06 0.02 -0.17 0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 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 -- 897.270652612.317733048.83310 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) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01137 0.69086 0.59194 1 imaginary frequencies ignored. Zero-point vibrational energy 346301.0 (Joules/Mol) 82.76791 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.12 138.14 155.08 227.84 314.09 (Kelvin) 344.28 419.86 437.40 500.77 603.78 628.12 644.96 704.14 803.15 1018.03 1025.41 1075.50 1170.86 1183.22 1230.81 1285.32 1291.79 1360.33 1374.95 1384.94 1418.19 1497.10 1522.26 1591.82 1678.94 1695.63 1718.54 1829.32 1873.17 1902.90 1956.27 1988.63 2083.48 2262.73 2375.50 2386.61 2495.22 3895.85 3898.97 3947.85 3952.08 3965.98 3972.78 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= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.223 99.477 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 27.865 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 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 1.391 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.856398D-44 -44.067325 -101.468765 Total V=0 0.399857D+17 16.601905 38.227299 Vib (Bot) 0.104538D-57 -57.980727 -133.505557 Vib (Bot) 1 0.312116D+01 0.494317 1.138206 Vib (Bot) 2 0.213909D+01 0.330230 0.760382 Vib (Bot) 3 0.190108D+01 0.279001 0.642424 Vib (Bot) 4 0.127728D+01 0.106286 0.244733 Vib (Bot) 5 0.906726D+00 -0.042524 -0.097915 Vib (Bot) 6 0.819704D+00 -0.086343 -0.198811 Vib (Bot) 7 0.654662D+00 -0.183983 -0.423637 Vib (Bot) 8 0.624144D+00 -0.204715 -0.471374 Vib (Bot) 9 0.530765D+00 -0.275098 -0.633437 Vib (Bot) 10 0.418532D+00 -0.378271 -0.871002 Vib (Bot) 11 0.397064D+00 -0.401140 -0.923658 Vib (Bot) 12 0.383086D+00 -0.416704 -0.959496 Vib (Bot) 13 0.338972D+00 -0.469836 -1.081838 Vib (Bot) 14 0.278911D+00 -0.554535 -1.276864 Vib (V=0) 0.488094D+03 2.688503 6.190507 Vib (V=0) 1 0.366096D+01 0.563595 1.297725 Vib (V=0) 2 0.269675D+01 0.430841 0.992048 Vib (V=0) 3 0.246574D+01 0.391947 0.902490 Vib (V=0) 4 0.187166D+01 0.272227 0.626825 Vib (V=0) 5 0.153545D+01 0.186235 0.428822 Vib (V=0) 6 0.146016D+01 0.164402 0.378549 Vib (V=0) 7 0.132376D+01 0.121809 0.280477 Vib (V=0) 8 0.129972D+01 0.113851 0.262151 Vib (V=0) 9 0.122919D+01 0.089617 0.206351 Vib (V=0) 10 0.115205D+01 0.061471 0.141543 Vib (V=0) 11 0.113848D+01 0.056326 0.129696 Vib (V=0) 12 0.112988D+01 0.053034 0.122116 Vib (V=0) 13 0.110407D+01 0.042997 0.099004 Vib (V=0) 14 0.107253D+01 0.030410 0.070021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956947D+06 5.980888 13.771503 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000688 -0.000002641 -0.000000618 2 6 0.000002788 0.000000832 0.000002601 3 6 -0.000008811 -0.000008652 -0.000000169 4 6 -0.000003142 0.000002740 -0.000002858 5 6 0.000001621 0.000000286 0.000001054 6 6 -0.000001233 0.000001810 -0.000000545 7 1 0.000000080 0.000000006 -0.000000006 8 1 -0.000000076 -0.000000061 0.000000018 9 1 -0.000000003 0.000000042 -0.000000099 10 1 0.000000038 0.000000006 0.000000001 11 6 0.000006058 0.000003167 -0.000001153 12 6 0.000016917 0.000000741 -0.000013269 13 1 -0.000001334 -0.000000230 0.000003167 14 1 0.000000295 0.000001021 -0.000000816 15 16 -0.000001871 -0.000011294 0.000003900 16 8 -0.000007245 0.000011533 0.000006628 17 8 -0.000000584 -0.000000125 0.000000566 18 1 -0.000000422 -0.000000751 -0.000001005 19 1 -0.000002388 0.000001570 0.000002603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016917 RMS 0.000004448 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022820 RMS 0.000004723 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 --- -0.04919 0.00558 0.00717 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02621 0.02789 0.03048 0.03308 0.04259 Eigenvalues --- 0.04718 0.06361 0.07158 0.08028 0.08478 Eigenvalues --- 0.10303 0.10760 0.10943 0.11130 0.11242 Eigenvalues --- 0.11381 0.14279 0.14804 0.14990 0.16466 Eigenvalues --- 0.20327 0.24761 0.26095 0.26240 0.26409 Eigenvalues --- 0.26900 0.27405 0.27554 0.27992 0.28044 Eigenvalues --- 0.31121 0.40351 0.41658 0.43522 0.45663 Eigenvalues --- 0.49730 0.64044 0.64520 0.67271 0.71104 Eigenvalues --- 0.96929 Eigenvectors required to have negative eigenvalues: R16 D28 D30 D20 R18 1 0.74602 -0.32284 -0.27505 0.21020 -0.16787 D17 A28 R9 R6 R7 1 0.16630 0.15394 -0.12896 0.11370 -0.11289 Angle between quadratic step and forces= 98.04 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008180 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55902 0.00000 0.00000 -0.00001 -0.00001 2.55901 R2 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75783 -0.00001 0.00000 0.00002 0.00002 2.75785 R7 2.58995 0.00000 0.00000 -0.00002 -0.00002 2.58993 R8 2.76109 0.00000 0.00000 0.00001 0.00001 2.76110 R9 2.59243 0.00000 0.00000 -0.00003 -0.00003 2.59240 R10 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R14 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 3.92575 -0.00001 0.00000 0.00027 0.00027 3.92602 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.74755 0.00001 0.00000 -0.00002 -0.00002 2.74753 R19 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 A1 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A2 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A4 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A5 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A6 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A7 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A8 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A9 2.11015 -0.00001 0.00000 0.00001 0.00001 2.11016 A10 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A11 2.12252 -0.00001 0.00000 0.00000 0.00000 2.12252 A12 2.10302 0.00001 0.00000 0.00000 0.00000 2.10303 A13 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A15 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.12636 0.00000 0.00000 0.00002 0.00002 2.12638 A20 2.14662 0.00000 0.00000 0.00002 0.00002 2.14664 A21 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A22 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A23 1.67302 -0.00001 0.00000 0.00002 0.00002 1.67305 A24 2.13121 0.00000 0.00000 0.00001 0.00001 2.13122 A25 1.43300 0.00000 0.00000 -0.00011 -0.00011 1.43289 A26 1.97823 0.00000 0.00000 -0.00001 -0.00001 1.97823 A27 1.72892 0.00001 0.00000 0.00010 0.00010 1.72903 A28 2.24693 0.00000 0.00000 0.00004 0.00004 2.24697 A29 2.12826 -0.00002 0.00000 -0.00002 -0.00002 2.12823 D1 -0.02044 0.00000 0.00000 0.00001 0.00001 -0.02043 D2 3.13280 0.00000 0.00000 0.00001 0.00001 3.13280 D3 3.12318 0.00000 0.00000 0.00001 0.00001 3.12319 D4 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D5 -0.00485 0.00000 0.00000 0.00001 0.00001 -0.00484 D6 3.13758 0.00000 0.00000 0.00001 0.00001 3.13759 D7 3.13479 0.00000 0.00000 0.00001 0.00001 3.13481 D8 -0.00596 0.00000 0.00000 0.00001 0.00001 -0.00595 D9 0.02957 0.00000 0.00000 -0.00004 -0.00004 0.02953 D10 3.03854 0.00000 0.00000 -0.00002 -0.00002 3.03852 D11 -3.12319 0.00000 0.00000 -0.00003 -0.00003 -3.12322 D12 -0.11422 0.00000 0.00000 -0.00001 -0.00001 -0.11423 D13 -0.01411 0.00000 0.00000 0.00004 0.00004 -0.01407 D14 3.00419 0.00000 0.00000 0.00008 0.00008 3.00427 D15 -3.02251 0.00000 0.00000 0.00002 0.00002 -3.02249 D16 -0.00421 0.00000 0.00000 0.00006 0.00006 -0.00415 D17 2.88352 0.00000 0.00000 0.00007 0.00007 2.88359 D18 -1.92637 -0.00001 0.00000 -0.00005 -0.00005 -1.92643 D19 -0.10160 0.00000 0.00000 0.00009 0.00009 -0.10151 D20 -0.39437 0.00000 0.00000 0.00009 0.00009 -0.39428 D21 1.07892 -0.00001 0.00000 -0.00003 -0.00003 1.07889 D22 2.90369 0.00000 0.00000 0.00011 0.00011 2.90380 D23 -0.01002 0.00000 0.00000 -0.00002 -0.00002 -0.01004 D24 -3.13208 0.00000 0.00000 -0.00002 -0.00002 -3.13211 D25 -3.02977 0.00000 0.00000 -0.00006 -0.00006 -3.02983 D26 0.13135 0.00000 0.00000 -0.00006 -0.00006 0.13130 D27 -3.04828 0.00000 0.00000 -0.00001 -0.00001 -3.04830 D28 0.49641 0.00000 0.00000 -0.00019 -0.00019 0.49622 D29 -0.03361 0.00000 0.00000 0.00002 0.00002 -0.03359 D30 -2.77210 0.00000 0.00000 -0.00015 -0.00015 -2.77225 D31 0.02013 0.00000 0.00000 -0.00001 -0.00001 0.02013 D32 -3.12233 0.00000 0.00000 0.00000 0.00000 -3.12234 D33 3.14134 0.00000 0.00000 -0.00001 -0.00001 3.14134 D34 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D35 -0.98861 0.00000 0.00000 0.00016 0.00016 -0.98845 D36 1.16866 0.00000 0.00000 0.00015 0.00015 1.16881 D37 3.13249 0.00000 0.00000 0.00012 0.00012 3.13261 D38 -1.82028 0.00000 0.00000 -0.00013 -0.00013 -1.82042 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000401 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy= 1.676800D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,12) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3719 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3543 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0902 -DE/DX = 0.0 ! ! R13 R(11,14) 1.0826 -DE/DX = 0.0 ! ! R14 R(11,18) 1.0851 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0839 -DE/DX = 0.0 ! ! R16 R(12,16) 2.0774 -DE/DX = 0.0 ! ! R17 R(12,19) 1.0838 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1829 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.8776 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.9394 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6885 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3092 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.9992 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1583 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.4923 -DE/DX = 0.0 ! ! A9 A(4,3,12) 120.9028 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5123 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.6114 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4943 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6094 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.0024 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3785 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8243 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.6461 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.5296 -DE/DX = 0.0 ! ! A19 A(4,11,14) 121.8317 -DE/DX = 0.0 ! ! A20 A(4,11,18) 122.9922 -DE/DX = 0.0 ! ! A21 A(14,11,18) 111.61 -DE/DX = 0.0 ! ! A22 A(3,12,13) 124.0099 -DE/DX = 0.0 ! ! A23 A(3,12,16) 95.8572 -DE/DX = 0.0 ! ! A24 A(3,12,19) 122.1094 -DE/DX = 0.0 ! ! A25 A(13,12,16) 82.105 -DE/DX = 0.0 ! ! A26 A(13,12,19) 113.3443 -DE/DX = 0.0 ! ! A27 A(16,12,19) 99.06 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.7393 -DE/DX = 0.0 ! ! A29 A(12,16,15) 121.9401 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1711 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.496 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 178.9449 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.388 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2781 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.7701 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.6104 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.3413 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.6943 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 174.0953 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -178.9453 -DE/DX = 0.0 ! ! D12 D(8,2,3,12) -6.5444 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8086 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 172.1272 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) -173.177 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) -0.2412 -DE/DX = 0.0 ! ! D17 D(2,3,12,13) 165.2136 -DE/DX = 0.0 ! ! D18 D(2,3,12,16) -110.3731 -DE/DX = 0.0 ! ! D19 D(2,3,12,19) -5.8212 -DE/DX = 0.0 ! ! D20 D(4,3,12,13) -22.5957 -DE/DX = 0.0 ! ! D21 D(4,3,12,16) 61.8175 -DE/DX = 0.0 ! ! D22 D(4,3,12,19) 166.3694 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.5744 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.4552 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -173.5931 -DE/DX = 0.0 ! ! D26 D(11,4,5,9) 7.5261 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -174.6538 -DE/DX = 0.0 ! ! D28 D(3,4,11,18) 28.4423 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -1.9259 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -158.8298 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1536 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -178.8966 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.9856 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.0645 -DE/DX = 0.0 ! ! D35 D(3,12,16,15) -56.6432 -DE/DX = 0.0 ! ! D36 D(13,12,16,15) 66.9592 -DE/DX = 0.0 ! ! D37 D(19,12,16,15) 179.4782 -DE/DX = 0.0 ! ! D38 D(17,15,16,12) -104.2944 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RPM6|ZDO|C8H8O2S1|XZ9215|23-Jan-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.627685029,1.2869819193,0.0037313449|C,0.2 684453807,2.1866968111,0.4741063069|C,1.5059559951,1.7681278026,1.1231 051126|C,1.7812568097,0.3385114197,1.224069164|C,0.7839646872,-0.58088 37492,0.680981124|C,-0.3611291438,-0.1319788865,0.1141827934|H,-1.5591 360821,1.5955196027,-0.465553856|H,0.0901492352,3.2596169755,0.3931967 88|H,0.9935832822,-1.6461544057,0.7689276362|H,-1.1124339655,-0.819577 6867,-0.2746637837|C,2.9891528006,-0.1311472114,1.6739552578|C,2.45072 75081,2.6939365739,1.4818104571|H,3.2713440395,2.4911437199,2.16029092 37|H,3.2284207026,-1.1869641555,1.6704625726|S,4.358188651,0.758314882 1,-0.0149874031|O,3.8576629085,2.1210551396,0.0647689638|O,5.620104812 4,0.2435481991,0.4109328881|H,3.6143382874,0.4179827952,2.3703672755|H ,2.3600147502,3.7413234045,1.2185024344||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-0.0037278|RMSD=3.328e-010|RMSF=4.448e-006|ZeroPoint=0.131899 1|Thermal=0.1421261|Dipole=-1.1054981,0.2426837,-0.1451051|DipoleDeriv =-0.4426411,-0.1813769,-0.0614533,-0.0578424,-0.5715554,-0.0743671,-0. 082918,-0.0839592,-0.3028257,0.2411212,0.3510102,0.1366279,0.0061003,- 0.1458487,0.0214672,0.1307687,0.162409,0.0223196,-0.3905331,-0.4195497 ,-0.0576586,-0.1085483,-0.6429616,-0.1207705,-0.0155961,-0.1990165,-0. 2570159,0.9153743,-0.3623877,0.0079922,0.1246862,0.3068598,0.136612,0. 2347957,-0.1199479,0.2446276,-0.5644736,0.3393997,-0.0158898,-0.111373 7,-0.3265546,-0.0114655,-0.1540532,0.1954175,-0.3324156,-0.0291862,-0. 2417193,-0.0435262,-0.1583077,0.4150614,-0.0028536,-0.0209264,-0.11053 53,-0.0300523,0.3149976,-0.0043654,0.0495119,-0.0901523,0.0912023,-0.0 35013,0.0761394,-0.0041235,0.1968173,0.0924577,-0.0549923,-0.0264665,- 0.0643078,0.271181,-0.0054217,-0.0234887,-0.0244149,0.1201268,0.091350 3,-0.0193547,-0.0324317,-0.0017034,0.3050778,-0.0284632,-0.034382,-0.0 132705,0.1553498,0.2314921,0.063422,0.0296062,0.157018,0.1331645,0.055 1788,0.0552989,0.0262491,0.1540359,-1.4109031,0.3896712,0.1344357,-0.1 347693,-0.4852194,0.0791262,0.3098591,0.0266854,-0.7606843,0.2035311,0 .4556913,-0.03788,0.090329,-0.0362907,0.08379,-0.2388592,-0.1512254,-0 .0489829,0.1436617,0.0846761,0.0721016,0.0026339,0.0572957,-0.0005986, 0.0502806,0.1410762,0.1872928,0.1600182,-0.0594368,0.000156,-0.0629387 ,0.3259004,-0.0694942,-0.038598,0.0108759,0.1972367,2.1500509,-0.49938 62,-0.1980885,0.2231749,1.1042454,-0.2793744,0.2736176,-0.1327567,0.94 5277,-0.6183125,-0.1580586,-0.1497763,-0.1219249,-0.5312578,0.3110489, 0.0799815,0.1979473,-0.4593779,-1.4288595,0.3828098,0.1510503,0.207426 ,-0.6458803,-0.1171135,-0.5272989,0.1511963,-0.4330162,0.2433718,-0.06 40398,0.047061,0.0855078,0.0309816,0.028366,-0.0646096,-0.0020241,0.28 61104,0.09748,-0.0019682,-0.005383,0.0150496,0.3445344,0.0293084,-0.00 9961,-0.0705865,0.1151905|Polar=159.5398924,-12.2612715,117.6395633,17 .2695787,1.3093956,47.2421154|HyperPolar=250.4309048,245.9763485,-33.5 223817,27.7028883,-426.8825849,3.2456577,45.5682535,174.9770995,35.247 7306,-96.33365|PG=C01 [X(C8H8O2S1)]|NImag=1||0.56787910,0.10651043,0.6 6884413,0.22233827,0.06346098,0.24892367,-0.26242861,-0.16330587,-0.10 584970,0.58435982,-0.21325499,-0.26395962,-0.11181071,0.12475547,0.647 22786,-0.10665482,-0.08612367,-0.11547468,0.22921585,0.06760636,0.2585 6314,-0.05122386,-0.03993487,-0.03051885,-0.19072374,0.07020471,-0.063 43520,0.62024075,-0.01588155,0.00104057,-0.00778773,0.06775662,-0.0802 5193,0.03988731,0.07909482,0.66950893,-0.02900999,-0.01958863,-0.00852 463,-0.06870892,0.03806299,-0.09990970,0.21018900,0.01972775,0.2457141 8,-0.00993489,-0.02350199,-0.00289691,0.00605222,0.03176510,0.00082600 ,-0.09086370,0.00465567,-0.01338361,0.67345785,-0.00376591,-0.01100026 ,-0.00212659,0.03297661,-0.01993872,0.01443782,0.05510438,-0.23442776, 0.01984887,-0.05857423,0.61725948,-0.00321734,-0.01100548,-0.00536279, 0.00115072,0.01651379,0.00506543,-0.01235885,-0.00157271,-0.07463775,0 .22024045,-0.00240326,0.26091633,-0.00424300,0.06659846,-0.00488307,-0 .02577476,-0.00638653,-0.01278652,0.02176850,-0.00968020,0.00768728,-0 .12871736,-0.08267792,-0.03565626,0.65797224,0.03461204,-0.02561482,0. 01681067,-0.00274146,-0.00768804,-0.00167401,-0.01347955,-0.03772270,- 0.00892648,-0.09203456,-0.15552606,-0.05233015,-0.08069777,0.55402208, -0.00485606,0.03376905,0.00480405,-0.01341579,-0.00359151,-0.00728848, 0.00702571,-0.00376671,0.01046772,-0.03060641,-0.04772102,-0.08902906, 0.26018330,-0.02985321,0.26606609,-0.07762494,0.00865639,-0.00499600,0 .02501275,-0.01214790,0.00958485,-0.01679480,-0.00598370,-0.00659251,- 0.06137234,-0.01569009,-0.03293412,-0.38167533,0.14406498,-0.15833658, 0.64281747,0.06533226,-0.25966322,0.02933306,-0.04792133,-0.06438032,- 0.02521529,0.01907294,0.00215264,0.00869366,0.01270482,0.02071055,0.00 616740,0.09235249,-0.12438554,0.04404089,-0.08219853,0.58353596,-0.004 20212,0.00123309,-0.06917701,0.00870319,-0.00744197,0.01013919,-0.0060 7652,-0.00267809,-0.00672116,-0.03353857,-0.00775567,-0.01149847,-0.15 993130,0.07106060,-0.13815916,0.25121027,-0.03364359,0.26618863,-0.171 67893,0.04536103,-0.06594796,-0.03101881,-0.00507106,-0.01852639,0.001 19411,-0.00089913,-0.00341906,-0.00014333,0.00005146,-0.00005579,0.000 72520,0.00015653,-0.00053343,-0.00791350,0.01401364,-0.00700918,0.2091 2169,0.04508232,-0.04900148,0.02284474,-0.01725582,0.00428504,-0.00888 928,-0.00139461,-0.00140059,-0.00072114,0.00014110,-0.00010295,0.00001 427,0.00003952,-0.00314811,-0.00006460,0.02627359,-0.02102518,0.012896 43,-0.05243960,0.07066561,-0.06578016,0.02312847,-0.07395017,-0.018891 62,-0.00269860,-0.00432358,-0.00342613,-0.00094915,0.00586958,-0.00019 968,0.00026609,0.00013090,-0.00053648,-0.00000547,0.00148536,-0.006805 81,0.00661222,0.00300873,0.09402461,-0.02587508,0.07023328,0.00197186, -0.02166688,-0.00266429,-0.04029047,0.03021264,0.00142271,-0.01183440, 0.02638435,-0.00939108,-0.00206959,-0.00024575,-0.00223876,0.00042228, 0.00007183,0.00026107,0.00011767,-0.00087509,-0.00415333,-0.00044119,- 0.00086285,0.00093666,0.05458214,-0.00820258,-0.03569260,-0.00474747,0 .02952354,-0.21221075,0.01341732,0.01374670,-0.01574458,0.00699402,0.0 0122383,0.00087116,0.00066254,-0.00083616,0.00040107,-0.00042015,-0.00 100298,-0.00196104,-0.00065403,-0.00076086,0.00018005,-0.00033597,-0.0 3395611,0.26422840,-0.00252751,-0.01132233,0.00518154,0.00167514,0.013 75946,-0.04134987,-0.00984540,0.01262487,0.00155180,-0.00211111,0.0004 6987,0.00095160,0.00002768,-0.00009895,-0.00003979,-0.00394048,-0.0008 5741,0.00606696,0.00092360,-0.00040233,-0.00179725,0.01607780,-0.01496 731,0.03100209,-0.00060235,0.00068126,-0.00424378,0.00002675,-0.000152 53,-0.00001307,-0.00115666,-0.00079341,-0.00165395,0.00247873,-0.02065 803,-0.00277496,-0.04204642,0.03402610,0.00002463,-0.01243469,0.029126 54,-0.00878026,-0.00008859,0.00041938,0.00010705,-0.00019825,-0.000002 09,0.00036584,0.05735137,0.00114903,0.00079356,0.00044882,-0.00079626, 0.00036044,-0.00033605,-0.00077709,-0.00062658,-0.00068078,-0.00927940 ,-0.03093066,-0.00558205,0.03414357,-0.21131095,0.01450690,0.01726394, -0.02017167,0.00822405,0.00011378,-0.00013895,0.00005073,0.00007361,-0 .00022733,0.00005199,-0.04173329,0.26260447,-0.00412994,0.00045485,0.0 0573090,-0.00026468,0.00000638,-0.00010361,-0.00129585,-0.00113306,0.0 0102465,-0.00319888,-0.01092155,0.00515119,0.00024522,0.01455441,-0.04 061859,-0.00895781,0.01400503,0.00172542,0.00009577,0.00019994,-0.0002 2785,0.00037840,0.00000624,-0.00073473,0.01685705,-0.01679002,0.030651 42,0.00409329,-0.00394275,-0.00160605,0.00016982,0.00079300,-0.0009979 7,0.00019124,0.00055102,0.00023882,-0.00070610,0.00035057,-0.00450089, -0.03171124,-0.01208975,-0.01928684,-0.12352083,-0.08022885,-0.0416776 4,0.00056114,0.00050743,0.00035401,0.00001506,0.00000412,0.00028757,-0 .00096095,0.00042373,0.00069548,0.15226883,-0.01675606,-0.03480882,-0. 00914441,0.00094375,-0.00283706,0.00040176,0.00019084,0.00047414,0.000 17922,0.00036916,-0.00107706,-0.00003318,0.00109801,0.00670145,0.00059 574,-0.08046974,-0.10747476,-0.04150872,-0.00003385,-0.00062322,-0.000 02578,-0.00032399,-0.00032608,-0.00016766,0.00055017,0.00082433,0.0003 2860,0.09401998,0.13899207,-0.00186030,-0.00282023,0.00621244,-0.00088 439,0.00039704,0.00166610,0.00015409,-0.00002926,-0.00001833,-0.004801 79,0.00012914,0.00610683,-0.01901562,-0.00607016,-0.00338988,-0.041643 05,-0.04127946,-0.06487191,0.00034736,0.00025882,0.00005213,0.00028079 ,0.00002091,-0.00040825,0.00071941,0.00025393,-0.00198111,0.06628084,0 .04917175,0.05755759,0.00391778,0.01820411,0.00175823,-0.01350613,-0.0 0192948,-0.00920550,0.01189471,0.07356142,0.00497008,-0.33079807,0.097 39829,-0.10486321,-0.06562267,-0.01432108,-0.03806509,0.01241272,-0.02 000441,0.00512486,0.00022767,-0.00023557,0.00044846,0.00003983,-0.0006 0236,0.00030465,-0.00167153,-0.00009921,-0.00001564,0.00013696,0.00086 020,0.00046669,0.52870673,0.00122720,0.00139196,0.00066955,-0.00185596 ,-0.00317623,-0.00068845,0.03382213,-0.02576360,0.01312742,0.13425338, -0.11862404,0.04543969,-0.01392885,0.00859616,-0.00514702,-0.00176419, -0.00275276,-0.00096428,-0.00019722,0.00010186,-0.00011194,0.00068390, -0.00028059,0.00032778,-0.00060809,-0.00097735,-0.00044078,-0.00008870 ,0.00030710,-0.00011893,-0.13702637,0.46231765,-0.00067273,-0.00284605 ,-0.00003840,0.00180982,0.00035530,0.00348084,-0.01212628,-0.00211763, 0.00233084,-0.14913223,0.05682095,-0.11323351,-0.02287122,-0.00093429, -0.00013976,-0.00282133,0.00102193,0.00009232,0.00017952,0.00003040,-0 .00030524,0.00012461,-0.00003852,-0.00019339,-0.00015545,-0.00016992,- 0.00101982,0.00008698,0.00014676,-0.00069891,0.25228171,0.01056511,0.2 5054031,0.00391513,0.02004208,0.00146229,-0.06447205,-0.01785299,-0.03 581233,-0.22122453,-0.14276489,-0.06526686,0.03998045,-0.05073307,0.01 665339,-0.01081094,-0.00278391,-0.00847426,0.00889185,-0.01330661,0.00 408582,-0.00056943,-0.00025658,-0.00028381,-0.00161638,0.00089884,-0.0 0058331,0.00002031,-0.00014737,0.00020699,-0.00033490,-0.00022500,0.00 013703,-0.04520102,-0.00043799,0.01410578,0.41965125,0.00390291,0.0078 4619,0.00201613,-0.01851867,0.00422028,-0.01176221,-0.19248813,-0.2493 0897,-0.06843255,-0.00803744,-0.05589017,-0.00250290,-0.00368093,-0.00 453140,-0.00306575,0.00370697,-0.00549524,0.00160833,-0.00016668,0.000 14320,0.00013201,0.00086074,0.00038894,0.00078923,-0.00050797,-0.00044 270,-0.00015582,-0.00010621,-0.00001266,0.00007363,-0.00951002,-0.0072 8954,0.00074913,0.16525800,0.57182028,-0.00373851,-0.00330669,-0.00011 201,-0.01749215,-0.00846107,-0.00368759,-0.09876426,-0.09629746,-0.093 71810,-0.01054055,0.00578101,0.00136847,0.00249209,0.00121769,0.004347 06,-0.00215891,0.00406695,-0.00090165,0.00016231,-0.00035351,0.0000716 2,-0.00073022,-0.00007499,-0.00063076,0.00013506,0.00030976,-0.0001439 4,0.00016945,0.00002025,-0.00031247,0.01462347,0.00307889,-0.00719005, 0.22260667,0.02485461,0.24803203,-0.00021932,-0.00007234,0.00015016,0. 00077349,-0.00138159,-0.00389503,-0.02620627,-0.00814665,-0.01989470,- 0.00145248,0.00005859,0.00075545,0.00002661,0.00030778,0.00006731,-0.0 0004526,-0.00001699,-0.00018914,-0.00028260,-0.00001023,0.00026197,0.0 0004621,-0.00007995,0.00005073,0.00000946,-0.00004579,0.00005574,0.000 00226,-0.00001181,-0.00000809,0.00017170,-0.00034113,-0.00056249,-0.13 684198,0.02759586,-0.08878380,0.16769113,-0.00052790,-0.00001722,-0.00 026209,-0.00148048,-0.00139053,0.00074359,-0.01811673,0.00340747,-0.01 154497,-0.00123252,-0.00082394,-0.00130112,0.00029745,0.00006785,0.000 37547,-0.00009453,0.00040897,0.00001937,0.00006917,-0.00006785,-0.0001 1108,0.00005154,-0.00006108,0.00000904,0.00003071,0.00004336,-0.000022 14,-0.00001820,-0.00003193,-0.00003572,-0.00003103,-0.00187154,-0.0004 0762,0.02754748,-0.04082796,0.02349856,-0.02507783,0.05020999,0.000876 45,0.00214762,0.00013870,-0.00526356,-0.00048784,0.00313428,-0.0096131 6,0.00523914,-0.00189949,0.00455559,-0.00432043,-0.00004536,-0.0013240 6,-0.00033787,-0.00086222,0.00090670,-0.00167018,0.00065794,0.00010161 ,0.00004343,-0.00050009,0.00005787,0.00012518,-0.00001275,0.00002223,- 0.00008667,-0.00002770,-0.00004964,-0.00004578,0.00001037,-0.00500314, -0.00071369,0.00127903,-0.10086175,0.02018778,-0.10595542,0.11340995,- 0.02190155,0.12284610,-0.00019949,-0.00037307,0.00001531,0.00028207,0. 00056586,0.00022422,-0.00178695,-0.00041589,-0.00383140,-0.01450989,0. 03180672,-0.00517676,-0.00150104,0.00042298,0.00112077,-0.00006669,0.0 0054838,-0.00000225,0.00000284,0.00000079,-0.00002298,-0.00006446,0.00 008093,-0.00015386,-0.00076197,-0.00037865,-0.00050744,0.00003296,-0.0 0008088,-0.00016332,-0.04261783,0.03747454,0.00097860,0.00103713,-0.00 011175,-0.00028411,0.00010448,-0.00000775,0.00008375,0.05595197,0.0000 3874,0.00032251,0.00005908,-0.00034916,-0.00010220,-0.00012170,0.00185 011,0.00037756,-0.00062750,0.01871317,-0.01780635,0.00508334,-0.000470 75,-0.00027294,0.00016400,0.00004397,-0.00071730,0.00001451,0.00006425 ,-0.00004208,0.00002287,0.00005327,-0.00006112,-0.00003366,-0.00023770 ,0.00045195,-0.00013543,0.00009322,0.00016042,0.00000780,0.04039869,-0 .21731982,-0.00145922,-0.00042188,-0.00005417,0.00031954,-0.00017725,0 .00009665,-0.00024787,-0.05561746,0.25719536,0.00016910,0.00014254,-0. 00010424,-0.00019530,-0.00008526,-0.00026917,-0.00177033,0.00162212,0. 00472459,-0.00544068,0.00901301,0.00368525,0.00048985,0.00042595,-0.00 273720,0.00005346,-0.00017363,-0.00001275,-0.00004420,0.00000014,0.000 02889,-0.00008386,0.00000896,0.00016682,-0.00053191,-0.00011016,0.0002 4128,-0.00011540,0.00000041,0.00025099,-0.00068067,-0.00193346,-0.0349 2481,-0.00152368,-0.00014277,0.00060418,-0.00012310,0.00014506,-0.0000 7483,0.00852795,0.00006512,0.03007060,0.00053745,-0.00263995,0.0002364 3,0.00099670,0.00014797,0.00082414,-0.00404338,-0.00645295,-0.00106070 ,-0.02937516,0.00567146,-0.00003151,0.00483936,0.00226497,0.00353795,- 0.00201131,0.00322018,-0.00095474,-0.00061555,0.00028745,-0.00030163,- 0.00007778,0.00053580,0.00006015,0.00004687,-0.00070357,0.00008162,-0. 00042504,-0.00056228,-0.00027799,0.01353119,0.00500018,-0.01053992,0.0 0260561,0.00517008,0.00212368,0.00089436,0.00132884,0.00227166,0.00101 534,-0.00419072,0.00222375,0.45541435,-0.00354542,-0.01036345,-0.00163 144,0.01030614,0.00070273,0.00620560,-0.02070061,-0.02800472,-0.006992 89,-0.03199051,0.02011161,-0.01056650,0.01011498,0.00217780,0.00661601 ,-0.00560518,0.00987591,-0.00255732,0.00024677,0.00000726,-0.00003888, 0.00002358,0.00040236,-0.00032258,-0.00024430,0.00024575,0.00003034,-0 .00021817,-0.00030068,-0.00031851,0.04468749,-0.00379526,-0.01859683,0 .04035257,-0.00161514,-0.01866499,0.00141385,-0.00102644,0.00219072,-0 .00478683,-0.00298598,0.00684707,-0.31235264,0.42363137,0.00068164,0.0 0415848,0.00014013,-0.00293776,-0.00053777,-0.00218896,0.00699079,0.01 315443,0.00180790,0.02558290,-0.01017606,0.00458878,-0.00506517,-0.001 68653,-0.00423933,0.00288764,-0.00360658,0.00143512,-0.00005516,-0.000 01706,0.00012727,-0.00010296,0.00006077,0.00009772,-0.00000809,-0.0000 6214,0.00028749,-0.00017457,-0.00005598,0.00009673,-0.02025658,-0.0012 0734,-0.00597609,-0.01370054,-0.00574234,0.00672420,0.00316863,-0.0025 2369,-0.00224808,0.00215252,0.00354006,-0.00163877,0.09582410,-0.02771 514,0.09718154,-0.00337750,-0.01058828,-0.00183718,0.01101318,0.001254 41,0.00759738,-0.03746302,-0.03698542,-0.00338957,-0.02615329,0.018709 29,-0.00920811,0.00790660,0.00211583,0.00528515,-0.00549421,0.00853108 ,-0.00254340,0.00043555,-0.00011663,0.00002584,0.00002979,-0.00026139, -0.00025015,-0.00001352,0.00029028,-0.00010895,0.00018519,0.00012477,- 0.00005336,0.03410465,0.00032498,-0.01151736,0.04252530,0.00689437,-0. 01676780,-0.00370898,0.00121147,0.00955486,-0.00103297,0.00018460,0.00 130617,-0.07723770,0.09980944,0.01777122,0.07177937,0.00338377,0.01046 283,0.00163777,-0.01117113,-0.00073377,-0.00684828,0.02412486,0.032285 38,0.00892980,0.02511577,-0.02063604,0.01173620,-0.00913355,-0.0021906 7,-0.00578122,0.00528156,-0.00944515,0.00236757,-0.00019366,-0.0000195 0,0.00003405,-0.00005944,-0.00035309,0.00021540,0.00002570,-0.00007102 ,0.00002209,0.00018613,0.00028272,0.00026099,-0.03919502,-0.01140868,0 .01955386,-0.04582736,-0.00668839,0.02090324,0.00159730,-0.00048829,-0 .00727294,0.00050295,0.00004093,-0.00112384,0.15929853,-0.33198758,-0. 01859382,-0.11573046,0.35746016,0.00270608,0.00734900,0.00156267,-0.00 904142,-0.00056136,-0.00522017,0.02595681,0.02609627,0.00673882,0.0168 1174,-0.01307045,0.00534948,-0.00514952,-0.00134073,-0.00321944,0.0036 3838,-0.00609715,0.00161928,-0.00028052,0.00012966,-0.00019821,0.00014 759,0.00020139,-0.00002027,0.00006032,-0.00018699,-0.00007858,-0.00003 723,-0.00003673,0.00002970,-0.02050393,0.00385088,0.01027719,-0.027616 33,-0.00610494,-0.00025883,0.00402725,-0.00221861,-0.01581259,0.001133 96,-0.00022195,-0.00172802,0.01366760,-0.00265982,-0.02560492,0.000842 40,-0.01333519,0.02660470,-0.00064547,0.00088579,-0.00037002,0.0001807 9,-0.00025087,-0.00008564,-0.00032963,0.00321241,0.00125962,0.00714907 ,-0.00269938,0.00336388,-0.00207353,-0.00104355,-0.00160378,0.00071913 ,-0.00114948,0.00025376,0.00044971,-0.00021553,0.00026515,0.00007201,- 0.00033306,0.00001905,-0.00008175,0.00049405,0.00003040,0.00026056,0.0 0035869,0.00021160,-0.01786419,-0.00305739,0.00862567,-0.00269933,-0.0 0023798,0.00031613,-0.00044930,-0.00023689,-0.00075707,-0.00032415,0.0 0127168,-0.00039376,-0.36764519,0.17555686,-0.11980550,-0.00907202,-0. 00243134,-0.00809381,0.39324490,0.00042387,0.00000488,0.00022891,-0.00 037889,0.00019011,-0.00018737,0.00056451,-0.00095817,-0.00031197,-0.00 236661,0.00094927,-0.00113593,0.00020190,0.00046439,0.00038628,-0.0001 2686,-0.00004215,-0.00006794,-0.00016301,0.00006598,-0.00009508,-0.000 02458,0.00000869,0.00001069,0.00013480,-0.00028043,-0.00005939,-0.0000 2943,-0.00008104,-0.00004170,0.00122496,0.00249996,-0.00142726,0.00155 324,-0.00003910,-0.00086094,-0.00049358,0.00015332,0.00022846,0.000943 45,-0.00090311,-0.00039829,0.14351498,-0.07867548,0.04902593,0.0240676 2,-0.01459763,0.00852692,-0.16936783,0.09141109,-0.00005925,0.00052265 ,-0.00000759,-0.00035295,-0.00006183,-0.00010644,0.00069186,0.00134954 ,0.00085011,0.00290743,-0.00089338,0.00102069,-0.00076766,-0.00042453, -0.00030755,0.00028774,-0.00069956,0.00011494,0.00015071,-0.00007275,0 .00005570,0.00003966,-0.00015040,-0.00000488,-0.00004875,0.00019668,-0 .00008302,0.00015111,0.00016543,0.00006414,-0.00040150,-0.00177266,0.0 0551842,-0.00123116,0.00037541,0.00055335,-0.00064613,0.00010397,-0.00 068430,-0.00072991,0.00038797,-0.00053156,-0.11802545,0.06304254,-0.05 246460,0.00013276,-0.00759196,0.00092870,0.11879075,-0.05443742,0.0462 9960,-0.00028313,-0.00138529,-0.00023728,0.00117931,-0.00004157,0.0007 6723,-0.00355290,-0.00306115,0.00010856,-0.03319230,-0.00633723,-0.025 06508,0.00088119,0.00179764,-0.00249280,-0.00122888,0.00114112,-0.0005 0581,-0.00002722,0.00003421,-0.00004405,-0.00000253,0.00007363,0.00003 407,0.00009875,0.00007525,-0.00000168,-0.00027388,-0.00006777,0.000142 80,-0.08761098,-0.05376983,-0.06812653,0.00305083,0.00158637,-0.001790 81,0.00047114,0.00032141,0.00059220,0.00454466,-0.00123675,-0.00209773 ,0.00174486,-0.00415306,0.00651087,-0.00287332,0.00267189,0.00163985,- 0.00084699,0.00044485,-0.00082004,0.11785487,-0.00052666,-0.00130787,- 0.00034174,0.00139142,0.00013377,0.00057614,-0.00208231,-0.00303202,-0 .00004444,-0.00118884,0.00926718,0.00148587,0.00291677,0.00021618,-0.0 0055033,-0.00060003,0.00159872,-0.00030304,0.00002378,-0.00000158,0.00 002294,-0.00006164,0.00007648,0.00000003,0.00001087,-0.00002712,0.0000 1078,-0.00015060,-0.00011180,0.00012669,-0.05156520,-0.08208324,-0.061 47893,0.00406019,-0.00089045,-0.00011313,-0.00030576,0.00033201,-0.000 12199,-0.01070779,-0.01813505,-0.01409919,-0.00082264,0.00035552,0.002 10097,-0.00171069,0.00139959,0.00094262,-0.00012090,-0.00015054,0.0003 3907,0.06161747,0.09207985,0.00029274,0.00141822,0.00029596,-0.0012063 8,-0.00029658,-0.00065360,0.00258555,0.00419900,-0.00101359,-0.0113675 2,-0.00781204,-0.00511987,-0.00377502,-0.00059317,0.00317659,0.0009317 8,-0.00131121,0.00054416,-0.00003267,0.00000768,0.00000827,0.00004436, 0.00001575,-0.00000539,-0.00000637,-0.00004578,0.00002419,0.00020503,- 0.00000284,-0.00042035,-0.08256599,-0.06413371,-0.10917174,-0.00429178 ,-0.00013558,0.00142472,0.00015049,0.00049864,-0.00006810,-0.00347157, -0.00702777,0.00246576,0.00992268,0.00775886,-0.01752091,0.00309320,-0 .00458570,-0.00211608,-0.00204516,0.00040198,-0.00137554,0.09168400,0. 07161411,0.12926837,0.00014721,0.00047319,0.00009169,-0.00183363,-0.00 123087,0.00094961,0.00191408,-0.02415360,0.00114845,0.00016900,-0.0007 4282,-0.00408162,-0.00036613,-0.00064965,0.00016320,0.00021187,-0.0003 4257,0.00018610,0.00006163,0.00000145,-0.00013128,-0.00070147,-0.00004 993,-0.00041472,-0.00001581,-0.00006678,-0.00016589,0.00001580,0.00001 611,-0.00003300,-0.00024910,0.00028992,0.00033228,-0.03790572,0.018390 44,-0.00157745,-0.00098469,0.01596624,-0.00956018,-0.00010630,-0.00001 054,0.00023012,-0.00019327,0.00108277,0.00053715,-0.00155492,0.0015562 3,0.00009226,-0.00004634,-0.00012377,-0.00007020,0.00006648,-0.0001779 6,-0.00014671,0.04137125,0.00079681,0.00072055,0.00034182,-0.00187730, -0.00045185,-0.00142914,-0.00880186,-0.03200175,0.00230762,-0.00073701 ,-0.00238882,0.00133027,-0.00026747,-0.00025532,-0.00049196,0.00039212 ,-0.00076713,0.00015066,-0.00017514,0.00012249,-0.00002229,-0.00033943 ,0.00036171,-0.00008634,-0.00006836,-0.00011855,0.00003944,-0.00005672 ,-0.00005696,0.00001315,-0.00181515,0.00012860,0.00023129,0.01504419,- 0.21133276,0.04408289,0.00518755,-0.00811331,0.00704422,0.00013344,-0. 00024512,-0.00020368,0.00127959,0.00124688,-0.00011644,0.00187741,-0.0 0331387,-0.00126306,-0.00063377,-0.00002096,-0.00037776,0.00028892,0.0 0028023,0.00003045,-0.01022762,0.25620618,-0.00035611,-0.00077329,-0.0 0023759,0.00194988,-0.00066659,-0.00147214,-0.00436308,-0.00756601,0.0 0536273,-0.00370677,0.00043110,0.00459121,0.00063786,0.00020649,-0.000 31425,-0.00031564,0.00061466,-0.00024980,-0.00008094,-0.00002970,0.000 23030,-0.00040657,-0.00012413,0.00017767,-0.00007448,0.00000768,0.0001 8130,-0.00002295,0.00001108,0.00005357,0.00158257,0.00017317,-0.000627 36,0.00038672,0.04725840,-0.05021441,-0.00799448,0.01493448,0.00012300 ,0.00010624,0.00021049,-0.00021632,0.00041752,-0.00262469,-0.00060407, 0.00006877,-0.00052965,0.00114505,0.00001847,0.00021393,0.00015914,-0. 00029727,-0.00016635,0.00025685,0.01245006,-0.05158108,0.04165581||0.0 0000069,0.00000264,0.00000062,-0.00000279,-0.00000083,-0.00000260,0.00 000881,0.00000865,0.00000017,0.00000314,-0.00000274,0.00000286,-0.0000 0162,-0.00000029,-0.00000105,0.00000123,-0.00000181,0.00000054,-0.0000 0008,0.,0.,0.00000008,0.00000006,-0.00000002,0.,-0.00000004,0.00000010 ,-0.00000004,0.,0.,-0.00000606,-0.00000317,0.00000115,-0.00001692,-0.0 0000074,0.00001327,0.00000133,0.00000023,-0.00000317,-0.00000029,-0.00 000102,0.00000082,0.00000187,0.00001129,-0.00000390,0.00000724,-0.0000 1153,-0.00000663,0.00000058,0.00000012,-0.00000057,0.00000042,0.000000 75,0.00000100,0.00000239,-0.00000157,-0.00000260|||@ THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 14:17:53 2018.