Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7656. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 TS opt try 1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.61899 0.64819 0.65307 C -0.85903 -0.78798 0.53797 H -1.4528 2.61556 0.2008 C -1.63245 1.5464 0.09779 C -2.06989 -1.23199 -0.14142 C -2.97903 -0.35224 -0.62424 C -2.7525 1.07287 -0.49612 H -2.21886 -2.30831 -0.2345 H -3.89189 -0.68046 -1.11539 H -3.51409 1.74307 -0.89446 O 3.24842 0.68421 -0.23519 O 1.46698 -1.20629 -0.45814 S 1.99641 0.13398 -0.62814 C 0.55812 1.14648 1.13433 H 0.78399 2.20293 1.12663 H 1.22159 0.5966 1.78782 C 0.10247 -1.69394 0.91147 H 0.02926 -2.74578 0.6579 H 0.88491 -1.47742 1.63094 Add virtual bond connecting atoms C17 and O12 Dist= 3.77D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4606 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4636 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.3658 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.4577 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.3729 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.089 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.3533 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.3541 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.0906 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4487 calculate D2E/DX2 analytically ! ! R11 R(6,9) 1.0873 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.4229 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.451 calculate D2E/DX2 analytically ! ! R15 R(12,17) 1.9939 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0804 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0815 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0844 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0848 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.3688 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 121.878 calculate D2E/DX2 analytically ! ! A3 A(4,1,14) 120.4341 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 118.2119 calculate D2E/DX2 analytically ! ! A5 A(1,2,17) 120.8182 calculate D2E/DX2 analytically ! ! A6 A(5,2,17) 120.5013 calculate D2E/DX2 analytically ! ! A7 A(1,4,3) 116.896 calculate D2E/DX2 analytically ! ! A8 A(1,4,7) 121.6574 calculate D2E/DX2 analytically ! ! A9 A(3,4,7) 121.4372 calculate D2E/DX2 analytically ! ! A10 A(2,5,6) 121.7347 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 116.992 calculate D2E/DX2 analytically ! ! A12 A(6,5,8) 121.2695 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 120.1722 calculate D2E/DX2 analytically ! ! A14 A(5,6,9) 121.9114 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 117.9164 calculate D2E/DX2 analytically ! ! A16 A(4,7,6) 120.8267 calculate D2E/DX2 analytically ! ! A17 A(4,7,10) 121.5713 calculate D2E/DX2 analytically ! ! A18 A(6,7,10) 117.6021 calculate D2E/DX2 analytically ! ! A19 A(13,12,17) 123.7847 calculate D2E/DX2 analytically ! ! A20 A(11,13,12) 130.2295 calculate D2E/DX2 analytically ! ! A21 A(1,14,15) 122.3048 calculate D2E/DX2 analytically ! ! A22 A(1,14,16) 123.7888 calculate D2E/DX2 analytically ! ! A23 A(15,14,16) 111.9158 calculate D2E/DX2 analytically ! ! A24 A(2,17,12) 97.5286 calculate D2E/DX2 analytically ! ! A25 A(2,17,18) 121.9494 calculate D2E/DX2 analytically ! ! A26 A(2,17,19) 123.6347 calculate D2E/DX2 analytically ! ! A27 A(12,17,18) 97.0542 calculate D2E/DX2 analytically ! ! A28 A(12,17,19) 85.0176 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 113.4139 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) 1.2197 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,17) 173.4048 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,5) -172.3167 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,17) -0.1316 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 179.1275 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) 0.2257 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,3) -7.2379 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,7) 173.8603 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,15) 173.4544 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,16) -23.9061 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,15) 0.1126 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,16) 162.7521 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,6) -1.9436 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,8) 178.7513 calculate D2E/DX2 analytically ! ! D15 D(17,2,5,6) -174.1545 calculate D2E/DX2 analytically ! ! D16 D(17,2,5,8) 6.5404 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,12) -64.5444 calculate D2E/DX2 analytically ! ! D18 D(1,2,17,18) -167.748 calculate D2E/DX2 analytically ! ! D19 D(1,2,17,19) 24.4644 calculate D2E/DX2 analytically ! ! D20 D(5,2,17,12) 107.4619 calculate D2E/DX2 analytically ! ! D21 D(5,2,17,18) 4.2583 calculate D2E/DX2 analytically ! ! D22 D(5,2,17,19) -163.5292 calculate D2E/DX2 analytically ! ! D23 D(1,4,7,6) -1.0516 calculate D2E/DX2 analytically ! ! D24 D(1,4,7,10) 178.9732 calculate D2E/DX2 analytically ! ! D25 D(3,4,7,6) -179.9037 calculate D2E/DX2 analytically ! ! D26 D(3,4,7,10) 0.1211 calculate D2E/DX2 analytically ! ! D27 D(2,5,6,7) 1.1673 calculate D2E/DX2 analytically ! ! D28 D(2,5,6,9) -178.8651 calculate D2E/DX2 analytically ! ! D29 D(8,5,6,7) -179.5572 calculate D2E/DX2 analytically ! ! D30 D(8,5,6,9) 0.4105 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,4) 0.3612 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,10) -179.6627 calculate D2E/DX2 analytically ! ! D33 D(9,6,7,4) -179.6078 calculate D2E/DX2 analytically ! ! D34 D(9,6,7,10) 0.3684 calculate D2E/DX2 analytically ! ! D35 D(17,12,13,11) 103.4781 calculate D2E/DX2 analytically ! ! D36 D(13,12,17,2) 56.1702 calculate D2E/DX2 analytically ! ! D37 D(13,12,17,18) 179.8256 calculate D2E/DX2 analytically ! ! D38 D(13,12,17,19) -67.1494 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 -0.618991 0.648192 0.653069 2 6 0 -0.859032 -0.787980 0.537968 3 1 0 -1.452796 2.615563 0.200800 4 6 0 -1.632454 1.546400 0.097794 5 6 0 -2.069889 -1.231992 -0.141417 6 6 0 -2.979030 -0.352236 -0.624241 7 6 0 -2.752497 1.072868 -0.496123 8 1 0 -2.218855 -2.308309 -0.234500 9 1 0 -3.891889 -0.680459 -1.115386 10 1 0 -3.514093 1.743071 -0.894456 11 8 0 3.248422 0.684206 -0.235188 12 8 0 1.466979 -1.206289 -0.458137 13 16 0 1.996406 0.133982 -0.628139 14 6 0 0.558121 1.146479 1.134327 15 1 0 0.783989 2.202928 1.126631 16 1 0 1.221594 0.596598 1.787820 17 6 0 0.102469 -1.693937 0.911467 18 1 0 0.029259 -2.745775 0.657903 19 1 0 0.884914 -1.477418 1.630939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460636 0.000000 3 H 2.184108 3.471360 0.000000 4 C 1.463631 2.498252 1.089035 0.000000 5 C 2.504277 1.457699 3.911725 2.822771 0.000000 6 C 2.863942 2.456623 3.437719 2.437093 1.354115 7 C 2.460252 2.849089 2.134205 1.353317 2.429846 8 H 3.476815 2.181107 5.002084 3.913191 1.090557 9 H 3.950267 3.455917 4.306423 3.396432 2.138338 10 H 3.460522 3.937944 2.491942 2.136306 3.391724 11 O 3.968272 4.431284 5.101145 4.967616 5.653763 12 O 3.004189 2.564670 4.854466 4.182444 3.551114 13 S 2.957399 3.219215 4.329247 3.961127 4.317122 14 C 1.365830 2.471052 2.659599 2.456208 3.767105 15 H 2.147049 3.462885 2.455736 2.707163 4.642331 16 H 2.162886 2.794314 3.707724 3.450203 4.230787 17 C 2.464314 1.372860 4.636344 3.764546 2.457864 18 H 3.455324 2.153232 5.581163 4.636570 2.708666 19 H 2.781399 2.170543 4.925716 4.222695 3.454322 6 7 8 9 10 6 C 0.000000 7 C 1.448673 0.000000 8 H 2.134475 3.433013 0.000000 9 H 1.087320 2.180793 2.494975 0.000000 10 H 2.179362 1.089894 4.304284 2.462730 0.000000 11 O 6.325088 6.019151 6.232677 7.322643 6.876586 12 O 4.530341 4.795829 3.853548 5.424568 5.805185 13 S 4.999139 4.842625 4.887552 5.964289 5.746798 14 C 4.224943 3.691067 4.639056 5.310508 4.588552 15 H 4.873882 4.051802 5.587576 5.933329 4.771768 16 H 4.935946 4.608322 4.936087 6.017241 5.561990 17 C 3.695159 4.217505 2.660684 4.592403 5.306025 18 H 4.052496 4.863330 2.458002 4.773414 5.925783 19 H 4.613235 4.925354 3.715323 5.567342 6.008363 11 12 13 14 15 11 O 0.000000 12 O 2.607147 0.000000 13 S 1.422920 1.451041 0.000000 14 C 3.054012 2.982865 2.490000 0.000000 15 H 3.199140 3.821090 2.971483 1.080352 0.000000 16 H 2.865008 2.890491 2.578993 1.081489 1.791358 17 C 4.106994 1.993866 3.049372 2.885351 3.961858 18 H 4.788047 2.383821 3.717065 3.956806 5.027821 19 H 3.706915 2.185532 2.989224 2.690400 3.716108 16 17 18 19 16 H 0.000000 17 C 2.695735 0.000000 18 H 3.724222 1.084443 0.000000 19 H 2.107014 1.084777 1.813194 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.618991 -0.648192 0.653069 2 6 0 0.859032 0.787980 0.537968 3 1 0 1.452796 -2.615563 0.200800 4 6 0 1.632454 -1.546400 0.097794 5 6 0 2.069889 1.231992 -0.141417 6 6 0 2.979030 0.352236 -0.624241 7 6 0 2.752497 -1.072868 -0.496123 8 1 0 2.218855 2.308309 -0.234500 9 1 0 3.891889 0.680459 -1.115386 10 1 0 3.514093 -1.743071 -0.894456 11 8 0 -3.248422 -0.684206 -0.235188 12 8 0 -1.466979 1.206289 -0.458137 13 16 0 -1.996406 -0.133982 -0.628139 14 6 0 -0.558121 -1.146479 1.134327 15 1 0 -0.783989 -2.202928 1.126631 16 1 0 -1.221594 -0.596598 1.787820 17 6 0 -0.102469 1.693937 0.911467 18 1 0 -0.029259 2.745775 0.657903 19 1 0 -0.884914 1.477418 1.630939 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9787430 0.6879255 0.5921867 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9939530512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.282336631903E-02 A.U. after 22 cycles NFock= 21 Conv=0.50D-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=1.42D-02 Max=1.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.74D-03 Max=6.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=9.92D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.12D-04 Max=5.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.19D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.91D-05 Max=2.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.32D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.54D-07 Max=5.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.45D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.06D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.50D-09 Max=4.90D-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 -- -1.17506 -1.10143 -1.08732 -1.01513 -0.98874 Alpha occ. eigenvalues -- -0.90269 -0.84479 -0.77257 -0.75058 -0.71671 Alpha occ. eigenvalues -- -0.63376 -0.61082 -0.59084 -0.56633 -0.54818 Alpha occ. eigenvalues -- -0.54293 -0.52761 -0.51912 -0.51048 -0.49527 Alpha occ. eigenvalues -- -0.48120 -0.45518 -0.44906 -0.43403 -0.43073 Alpha occ. eigenvalues -- -0.39812 -0.37761 -0.34700 -0.30913 Alpha virt. eigenvalues -- -0.03208 -0.01979 0.01844 0.03341 0.04236 Alpha virt. eigenvalues -- 0.09068 0.10111 0.14247 0.14415 0.16038 Alpha virt. eigenvalues -- 0.16956 0.18396 0.18999 0.19374 0.20711 Alpha virt. eigenvalues -- 0.20864 0.21236 0.21379 0.21631 0.22368 Alpha virt. eigenvalues -- 0.22498 0.22645 0.23857 0.27667 0.28622 Alpha virt. eigenvalues -- 0.29116 0.29809 0.32832 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.804730 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153403 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.841302 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.254018 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069290 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.222842 7 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 4.061985 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858518 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847045 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859770 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.610814 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.615388 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.819521 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.532596 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826834 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.827817 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.085365 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853123 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.855639 Mulliken charges: 1 1 C 0.195270 2 C -0.153403 3 H 0.158698 4 C -0.254018 5 C -0.069290 6 C -0.222842 7 C -0.061985 8 H 0.141482 9 H 0.152955 10 H 0.140230 11 O -0.610814 12 O -0.615388 13 S 1.180479 14 C -0.532596 15 H 0.173166 16 H 0.172183 17 C -0.085365 18 H 0.146877 19 H 0.144361 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.195270 2 C -0.153403 4 C -0.095320 5 C 0.072191 6 C -0.069887 7 C 0.078245 11 O -0.610814 12 O -0.615388 13 S 1.180479 14 C -0.187247 17 C 0.205873 APT charges: 1 1 C 0.195270 2 C -0.153403 3 H 0.158698 4 C -0.254018 5 C -0.069290 6 C -0.222842 7 C -0.061985 8 H 0.141482 9 H 0.152955 10 H 0.140230 11 O -0.610814 12 O -0.615388 13 S 1.180479 14 C -0.532596 15 H 0.173166 16 H 0.172183 17 C -0.085365 18 H 0.146877 19 H 0.144361 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.195270 2 C -0.153403 4 C -0.095320 5 C 0.072191 6 C -0.069887 7 C 0.078245 11 O -0.610814 12 O -0.615388 13 S 1.180479 14 C -0.187247 17 C 0.205873 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0772 Y= 0.7909 Z= -0.6940 Tot= 2.3285 N-N= 3.369939530512D+02 E-N=-6.025099361542D+02 KE=-3.431879138493D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.753 16.350 106.590 -19.358 -1.205 38.575 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 -0.000025045 -0.000002034 -0.000009625 2 6 -0.000009029 0.000022141 0.000001054 3 1 -0.000003488 -0.000006321 -0.000002923 4 6 0.000000616 0.000012237 -0.000004555 5 6 -0.000011781 -0.000019339 -0.000006076 6 6 0.000004731 0.000012138 -0.000000889 7 6 -0.000001661 -0.000013223 0.000002979 8 1 -0.000004037 0.000009751 0.000005532 9 1 0.000002380 -0.000003461 0.000000841 10 1 0.000002495 0.000003090 0.000001118 11 8 -0.000035977 -0.000006262 -0.000013798 12 8 0.003013025 0.001079961 -0.003049896 13 16 -0.002148783 0.001553591 0.002712554 14 6 0.002240486 -0.001543314 -0.002673172 15 1 -0.000007592 0.000003035 -0.000010318 16 1 -0.000011777 -0.000004061 0.000007803 17 6 -0.003000500 -0.001109726 0.003056996 18 1 -0.000000546 -0.000002322 -0.000017083 19 1 -0.000003516 0.000014120 -0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.003056996 RMS 0.001092780 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 0.010386310 RMS 0.002033664 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 --- -0.06856 0.00643 0.00775 0.00873 0.01100 Eigenvalues --- 0.01638 0.01970 0.02218 0.02285 0.02322 Eigenvalues --- 0.02518 0.02792 0.03047 0.03248 0.03649 Eigenvalues --- 0.05014 0.06297 0.06738 0.07782 0.08197 Eigenvalues --- 0.09703 0.10334 0.10619 0.10945 0.11161 Eigenvalues --- 0.11177 0.13728 0.14810 0.14944 0.16432 Eigenvalues --- 0.18307 0.21421 0.25269 0.26249 0.26288 Eigenvalues --- 0.26666 0.27068 0.27496 0.27789 0.28062 Eigenvalues --- 0.28249 0.40096 0.40915 0.41677 0.44909 Eigenvalues --- 0.49223 0.57972 0.64211 0.67981 0.70587 Eigenvalues --- 0.77518 Eigenvectors required to have negative eigenvalues: R15 D10 D12 D19 R14 1 -0.69215 -0.32425 -0.26468 0.20620 0.19602 D17 A20 D22 R3 A19 1 0.16368 -0.16174 0.14739 0.13372 -0.12891 RFO step: Lambda0=3.451185072D-04 Lambda=-2.28292740D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05444221 RMS(Int)= 0.00120056 Iteration 2 RMS(Cart)= 0.00151248 RMS(Int)= 0.00032214 Iteration 3 RMS(Cart)= 0.00000231 RMS(Int)= 0.00032213 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76020 -0.00183 0.00000 0.00047 0.00047 2.76068 R2 2.76586 -0.00017 0.00000 -0.00348 -0.00347 2.76239 R3 2.58104 0.00041 0.00000 0.00851 0.00851 2.58956 R4 2.75465 -0.00025 0.00000 0.00375 0.00375 2.75840 R5 2.59433 -0.00180 0.00000 -0.00844 -0.00844 2.58589 R6 2.05798 -0.00001 0.00000 0.00049 0.00049 2.05847 R7 2.55740 0.00027 0.00000 0.00092 0.00092 2.55832 R8 2.55891 0.00019 0.00000 -0.00085 -0.00085 2.55806 R9 2.06085 -0.00001 0.00000 0.00018 0.00018 2.06104 R10 2.73759 0.00046 0.00000 -0.00010 -0.00010 2.73750 R11 2.05474 0.00000 0.00000 0.00078 0.00078 2.05551 R12 2.05960 0.00000 0.00000 0.00050 0.00050 2.06010 R13 2.68893 -0.00004 0.00000 0.00829 0.00829 2.69722 R14 2.74207 0.00032 0.00000 0.00136 0.00136 2.74343 R15 3.76786 0.00145 0.00000 0.18721 0.18721 3.95507 R16 2.04157 0.00000 0.00000 0.00355 0.00355 2.04512 R17 2.04372 0.00000 0.00000 0.00645 0.00645 2.05017 R18 2.04930 0.00001 0.00000 -0.00215 -0.00215 2.04715 R19 2.04993 0.00000 0.00000 -0.00255 -0.00255 2.04738 A1 2.04847 0.00030 0.00000 0.00225 0.00224 2.05071 A2 2.12717 -0.00238 0.00000 -0.00435 -0.00437 2.12280 A3 2.10197 0.00196 0.00000 0.00092 0.00089 2.10286 A4 2.06319 0.00087 0.00000 -0.00193 -0.00193 2.06126 A5 2.10868 -0.00489 0.00000 0.00179 0.00179 2.11046 A6 2.10315 0.00389 0.00000 0.00021 0.00021 2.10335 A7 2.04022 0.00026 0.00000 0.00118 0.00118 2.04140 A8 2.12332 -0.00054 0.00000 -0.00048 -0.00048 2.12284 A9 2.11948 0.00028 0.00000 -0.00070 -0.00070 2.11877 A10 2.12467 -0.00074 0.00000 -0.00038 -0.00039 2.12429 A11 2.04190 0.00037 0.00000 -0.00073 -0.00073 2.04117 A12 2.11655 0.00037 0.00000 0.00112 0.00112 2.11768 A13 2.09740 0.00000 0.00000 0.00057 0.00057 2.09797 A14 2.12776 -0.00001 0.00000 -0.00036 -0.00036 2.12739 A15 2.05803 0.00000 0.00000 -0.00021 -0.00021 2.05782 A16 2.10882 0.00008 0.00000 0.00004 0.00004 2.10886 A17 2.12182 -0.00004 0.00000 -0.00035 -0.00035 2.12147 A18 2.05254 -0.00003 0.00000 0.00031 0.00031 2.05285 A19 2.16045 -0.01039 0.00000 -0.03490 -0.03490 2.12555 A20 2.27293 0.00003 0.00000 -0.02146 -0.02146 2.25148 A21 2.13462 -0.00001 0.00000 -0.00525 -0.00616 2.12846 A22 2.16052 -0.00001 0.00000 -0.01087 -0.01177 2.14875 A23 1.95330 0.00001 0.00000 -0.00325 -0.00422 1.94908 A24 1.70220 -0.00795 0.00000 -0.03603 -0.03574 1.66646 A25 2.12842 0.00101 0.00000 0.00446 0.00406 2.13248 A26 2.15783 -0.00038 0.00000 0.00932 0.00771 2.16554 A27 1.69392 0.00624 0.00000 0.03485 0.03490 1.72881 A28 1.48384 0.00010 0.00000 -0.05926 -0.05905 1.42479 A29 1.97945 -0.00018 0.00000 -0.00130 -0.00154 1.97790 D1 0.02129 0.00094 0.00000 -0.00567 -0.00567 0.01561 D2 3.02649 0.00022 0.00000 -0.00511 -0.00511 3.02138 D3 -3.00749 0.00204 0.00000 0.00611 0.00610 -3.00139 D4 -0.00230 0.00131 0.00000 0.00668 0.00667 0.00437 D5 3.12636 0.00013 0.00000 0.00435 0.00436 3.13073 D6 0.00394 -0.00023 0.00000 0.00491 0.00492 0.00886 D7 -0.12633 -0.00124 0.00000 -0.00761 -0.00763 -0.13395 D8 3.03443 -0.00160 0.00000 -0.00705 -0.00707 3.02736 D9 3.02735 -0.00062 0.00000 0.01314 0.01301 3.04036 D10 -0.41724 -0.00063 0.00000 -0.06995 -0.06980 -0.48704 D11 0.00197 0.00062 0.00000 0.02521 0.02506 0.02703 D12 2.84056 0.00061 0.00000 -0.05788 -0.05775 2.78281 D13 -0.03392 -0.00106 0.00000 0.00349 0.00348 -0.03044 D14 3.11980 -0.00070 0.00000 0.00254 0.00254 3.12234 D15 -3.03957 0.00037 0.00000 0.00280 0.00279 -3.03678 D16 0.11415 0.00073 0.00000 0.00185 0.00185 0.11600 D17 -1.12651 0.00563 0.00000 0.05318 0.05324 -1.07328 D18 -2.92776 0.00312 0.00000 0.03388 0.03393 -2.89382 D19 0.42699 0.00043 0.00000 -0.04113 -0.04124 0.38574 D20 1.87556 0.00464 0.00000 0.05359 0.05365 1.92922 D21 0.07432 0.00213 0.00000 0.03430 0.03435 0.10867 D22 -2.85412 -0.00056 0.00000 -0.04071 -0.04082 -2.89495 D23 -0.01835 -0.00041 0.00000 -0.00168 -0.00168 -0.02004 D24 3.12367 0.00008 0.00000 -0.00126 -0.00126 3.12241 D25 -3.13991 -0.00077 0.00000 -0.00111 -0.00112 -3.14103 D26 0.00211 -0.00029 0.00000 -0.00070 -0.00070 0.00141 D27 0.02037 0.00043 0.00000 -0.00012 -0.00012 0.02025 D28 -3.12178 0.00034 0.00000 -0.00152 -0.00152 -3.12330 D29 -3.13386 0.00005 0.00000 0.00085 0.00085 -3.13301 D30 0.00716 -0.00003 0.00000 -0.00054 -0.00054 0.00662 D31 0.00630 0.00031 0.00000 -0.00084 -0.00084 0.00546 D32 -3.13571 -0.00015 0.00000 -0.00124 -0.00124 -3.13695 D33 -3.13475 0.00039 0.00000 0.00050 0.00050 -3.13425 D34 0.00643 -0.00007 0.00000 0.00010 0.00010 0.00653 D35 1.80603 0.00000 0.00000 0.02979 0.02979 1.83582 D36 0.98035 -0.00042 0.00000 -0.00174 -0.00055 0.97980 D37 3.13855 0.00025 0.00000 0.00276 0.00293 3.14148 D38 -1.17198 -0.00019 0.00000 -0.00579 -0.00715 -1.17913 Item Value Threshold Converged? Maximum Force 0.010386 0.000450 NO RMS Force 0.002034 0.000300 NO Maximum Displacement 0.196840 0.001800 NO RMS Displacement 0.054942 0.001200 NO Predicted change in Energy=-1.036526D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606830 0.624813 0.635454 2 6 0 -0.870961 -0.809133 0.544759 3 1 0 -1.404321 2.599445 0.153557 4 6 0 -1.605035 1.531918 0.071908 5 6 0 -2.098098 -1.241736 -0.116807 6 6 0 -2.994038 -0.352811 -0.606209 7 6 0 -2.739285 1.069620 -0.504758 8 1 0 -2.267475 -2.316643 -0.190375 9 1 0 -3.917298 -0.671752 -1.084777 10 1 0 -3.491108 1.747798 -0.908844 11 8 0 3.221679 0.783912 -0.155561 12 8 0 1.498997 -1.131990 -0.494012 13 16 0 1.971801 0.238146 -0.576451 14 6 0 0.591474 1.107265 1.092759 15 1 0 0.827598 2.163289 1.076129 16 1 0 1.219034 0.567357 1.793961 17 6 0 0.074950 -1.723532 0.921097 18 1 0 0.000052 -2.772111 0.659522 19 1 0 0.891490 -1.507964 1.599780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460887 0.000000 3 H 2.183436 3.472164 0.000000 4 C 1.461793 2.498595 1.089296 0.000000 5 C 2.504752 1.459685 3.912684 2.823452 0.000000 6 C 2.862907 2.457725 3.438061 2.437494 1.353665 7 C 2.458719 2.849883 2.134449 1.353804 2.429813 8 H 3.477341 2.182489 5.003124 3.913955 1.090654 9 H 3.949617 3.457518 4.306885 3.397152 2.138068 10 H 3.459048 3.939039 2.491723 2.136762 3.391918 11 O 3.912607 4.447240 4.979116 4.889624 5.692520 12 O 2.965899 2.607678 4.772024 4.129369 3.618483 13 S 2.875337 3.230356 4.184119 3.858493 4.354928 14 C 1.370336 2.472166 2.663062 2.459089 3.770232 15 H 2.149113 3.464499 2.454147 2.706435 4.645104 16 H 2.163150 2.797019 3.701662 3.445462 4.234055 17 C 2.461938 1.368394 4.633087 3.760509 2.455913 18 H 3.450793 2.150608 5.575113 4.631011 2.710530 19 H 2.779141 2.169716 4.922715 4.219942 3.457627 6 7 8 9 10 6 C 0.000000 7 C 1.448621 0.000000 8 H 2.134818 3.433398 0.000000 9 H 1.087731 2.180944 2.495503 0.000000 10 H 2.179731 1.090160 4.305015 2.463090 0.000000 11 O 6.334853 5.978014 6.304401 7.344889 6.823344 12 O 4.561477 4.776006 3.960039 5.467822 5.776367 13 S 5.000967 4.784435 4.964621 5.980618 5.677404 14 C 4.227791 3.694243 4.641462 5.313717 4.591751 15 H 4.875031 4.051909 5.590465 5.934730 4.771161 16 H 4.935333 4.604853 4.940728 6.017012 5.557341 17 C 3.691914 4.213630 2.659719 4.589969 5.302413 18 H 4.052118 4.859878 2.464033 4.774905 5.922630 19 H 4.614986 4.924992 3.719903 5.570506 6.008356 11 12 13 14 15 11 O 0.000000 12 O 2.598627 0.000000 13 S 1.427307 1.451761 0.000000 14 C 2.929307 2.890623 2.333867 0.000000 15 H 3.025122 3.711466 2.783235 1.082228 0.000000 16 H 2.803233 2.863735 2.508763 1.084904 1.793182 17 C 4.165138 2.092932 3.112695 2.882651 3.962057 18 H 4.867087 2.503492 3.804874 3.948041 5.021610 19 H 3.709946 2.212326 2.991981 2.680766 3.708961 16 17 18 19 16 H 0.000000 17 C 2.705364 0.000000 18 H 3.731610 1.083304 0.000000 19 H 2.109965 1.083429 1.810196 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.576601 -0.597114 0.653599 2 6 0 0.889709 0.822838 0.512559 3 1 0 1.311807 -2.613873 0.254168 4 6 0 1.549115 -1.557430 0.135094 5 6 0 2.137051 1.189251 -0.151186 6 6 0 3.007258 0.253277 -0.597394 7 6 0 2.703806 -1.155084 -0.445934 8 1 0 2.343213 2.254411 -0.262801 9 1 0 3.945314 0.523146 -1.077374 10 1 0 3.436252 -1.872581 -0.816298 11 8 0 -3.247263 -0.658308 -0.172725 12 8 0 -1.457883 1.185173 -0.563317 13 16 0 -1.975713 -0.170601 -0.599933 14 6 0 -0.641628 -1.021935 1.115404 15 1 0 -0.912988 -2.069399 1.135458 16 1 0 -1.257414 -0.435523 1.789158 17 6 0 -0.028487 1.781676 0.844296 18 1 0 0.084185 2.816631 0.544763 19 1 0 -0.858346 1.619006 1.521564 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053631 0.6937497 0.5939924 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 337.4496116409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 TS opt try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999636 0.024831 0.001862 0.010367 Ang= 3.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.367960219830E-02 A.U. after 17 cycles NFock= 16 Conv=0.21D-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 -0.001779305 -0.000523948 -0.000146416 2 6 -0.000806049 0.000984714 -0.000445461 3 1 -0.000009396 0.000004723 -0.000006952 4 6 0.000315940 -0.000112743 0.000295783 5 6 0.000258531 -0.000032823 0.000255658 6 6 -0.000089112 0.000265501 -0.000052616 7 6 -0.000179935 -0.000246732 -0.000090974 8 1 -0.000006637 -0.000000767 0.000005105 9 1 0.000004656 -0.000001921 -0.000004691 10 1 -0.000000043 0.000007742 -0.000008724 11 8 0.000551740 0.000132363 0.000182239 12 8 0.000029851 -0.000824551 -0.000109456 13 16 0.000941233 0.000028046 -0.001632218 14 6 0.000778360 0.000593691 0.000051506 15 1 -0.000325499 0.000568389 0.000596100 16 1 -0.000201011 -0.000033967 0.000747042 17 6 0.000576373 -0.000505806 -0.000046507 18 1 -0.000204727 -0.000299102 0.000262798 19 1 0.000145030 -0.000002809 0.000147784 ------------------------------------------------------------------- Cartesian Forces: Max 0.001779305 RMS 0.000487985 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 0.005472309 RMS 0.001171671 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 --- -0.07728 0.00642 0.00782 0.00873 0.01100 Eigenvalues --- 0.01616 0.01965 0.02255 0.02282 0.02388 Eigenvalues --- 0.02548 0.02785 0.03049 0.03225 0.03661 Eigenvalues --- 0.04986 0.06293 0.06727 0.07835 0.08238 Eigenvalues --- 0.09896 0.10339 0.10619 0.10945 0.11161 Eigenvalues --- 0.11177 0.13728 0.14810 0.14950 0.16436 Eigenvalues --- 0.18363 0.21772 0.25493 0.26251 0.26299 Eigenvalues --- 0.26666 0.27154 0.27497 0.27792 0.28062 Eigenvalues --- 0.28402 0.40118 0.40920 0.41855 0.44909 Eigenvalues --- 0.49327 0.58329 0.64211 0.67999 0.70632 Eigenvalues --- 0.78089 Eigenvectors required to have negative eigenvalues: R15 D10 D19 D12 R14 1 -0.75620 -0.25362 0.21958 -0.20199 0.19071 D22 A20 D17 R5 R3 1 0.15835 -0.13977 0.13904 0.12589 0.12586 RFO step: Lambda0=1.505251607D-04 Lambda=-2.67450916D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01247276 RMS(Int)= 0.00005898 Iteration 2 RMS(Cart)= 0.00007979 RMS(Int)= 0.00002003 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76068 0.00055 0.00000 -0.00359 -0.00359 2.75709 R2 2.76239 -0.00018 0.00000 -0.00145 -0.00145 2.76094 R3 2.58956 0.00108 0.00000 0.00293 0.00293 2.59249 R4 2.75840 -0.00006 0.00000 -0.00244 -0.00244 2.75596 R5 2.58589 0.00206 0.00000 0.00519 0.00519 2.59108 R6 2.05847 0.00000 0.00000 -0.00013 -0.00013 2.05834 R7 2.55832 0.00002 0.00000 0.00099 0.00099 2.55931 R8 2.55806 0.00003 0.00000 0.00121 0.00121 2.55927 R9 2.06104 0.00000 0.00000 -0.00006 -0.00006 2.06098 R10 2.73750 -0.00047 0.00000 -0.00140 -0.00140 2.73610 R11 2.05551 0.00000 0.00000 -0.00017 -0.00017 2.05534 R12 2.06010 0.00001 0.00000 -0.00001 -0.00001 2.06010 R13 2.69722 0.00059 0.00000 0.00095 0.00095 2.69817 R14 2.74343 0.00072 0.00000 0.00513 0.00513 2.74856 R15 3.95507 0.00190 0.00000 -0.04140 -0.04140 3.91366 R16 2.04512 0.00047 0.00000 0.00063 0.00063 2.04575 R17 2.05017 0.00038 0.00000 0.00009 0.00009 2.05027 R18 2.04715 0.00024 0.00000 0.00109 0.00109 2.04824 R19 2.04738 0.00020 0.00000 0.00126 0.00126 2.04865 A1 2.05071 -0.00007 0.00000 0.00026 0.00026 2.05097 A2 2.12280 0.00117 0.00000 -0.00070 -0.00070 2.12211 A3 2.10286 -0.00102 0.00000 0.00055 0.00055 2.10342 A4 2.06126 -0.00045 0.00000 0.00140 0.00140 2.06267 A5 2.11046 0.00274 0.00000 -0.00093 -0.00093 2.10953 A6 2.10335 -0.00222 0.00000 -0.00009 -0.00009 2.10326 A7 2.04140 -0.00012 0.00000 0.00080 0.00080 2.04219 A8 2.12284 0.00028 0.00000 -0.00051 -0.00052 2.12233 A9 2.11877 -0.00016 0.00000 -0.00028 -0.00028 2.11849 A10 2.12429 0.00042 0.00000 -0.00062 -0.00062 2.12366 A11 2.04117 -0.00020 0.00000 0.00110 0.00110 2.04226 A12 2.11768 -0.00021 0.00000 -0.00047 -0.00047 2.11720 A13 2.09797 -0.00007 0.00000 -0.00046 -0.00046 2.09751 A14 2.12739 0.00003 0.00000 -0.00027 -0.00027 2.12712 A15 2.05782 0.00004 0.00000 0.00073 0.00073 2.05855 A16 2.10886 -0.00010 0.00000 -0.00004 -0.00004 2.10882 A17 2.12147 0.00005 0.00000 -0.00046 -0.00046 2.12100 A18 2.05285 0.00005 0.00000 0.00051 0.00051 2.05336 A19 2.12555 0.00547 0.00000 0.00255 0.00255 2.12810 A20 2.25148 -0.00026 0.00000 -0.00509 -0.00509 2.24639 A21 2.12846 -0.00023 0.00000 -0.00261 -0.00266 2.12581 A22 2.14875 -0.00026 0.00000 -0.00231 -0.00236 2.14639 A23 1.94908 0.00011 0.00000 -0.00080 -0.00085 1.94823 A24 1.66646 0.00474 0.00000 0.00968 0.00970 1.67616 A25 2.13248 -0.00066 0.00000 -0.00113 -0.00119 2.13128 A26 2.16554 0.00042 0.00000 -0.00156 -0.00168 2.16386 A27 1.72881 -0.00330 0.00000 -0.00193 -0.00192 1.72689 A28 1.42479 -0.00030 0.00000 0.01185 0.01186 1.43665 A29 1.97790 0.00004 0.00000 0.00008 0.00002 1.97793 D1 0.01561 -0.00051 0.00000 -0.00188 -0.00188 0.01373 D2 3.02138 -0.00003 0.00000 0.00129 0.00129 3.02267 D3 -3.00139 -0.00115 0.00000 -0.00292 -0.00292 -3.00431 D4 0.00437 -0.00067 0.00000 0.00026 0.00026 0.00462 D5 3.13073 -0.00008 0.00000 0.00162 0.00162 3.13235 D6 0.00886 0.00009 0.00000 0.00150 0.00150 0.01036 D7 -0.13395 0.00071 0.00000 0.00255 0.00255 -0.13140 D8 3.02736 0.00089 0.00000 0.00244 0.00244 3.02980 D9 3.04036 0.00102 0.00000 0.00825 0.00824 3.04860 D10 -0.48704 -0.00021 0.00000 -0.01059 -0.01058 -0.49762 D11 0.02703 0.00028 0.00000 0.00720 0.00719 0.03422 D12 2.78281 -0.00094 0.00000 -0.01164 -0.01163 2.77118 D13 -0.03044 0.00060 0.00000 0.00106 0.00106 -0.02938 D14 3.12234 0.00041 0.00000 0.00110 0.00110 3.12344 D15 -3.03678 -0.00028 0.00000 -0.00203 -0.00204 -3.03881 D16 0.11600 -0.00047 0.00000 -0.00199 -0.00200 0.11400 D17 -1.07328 -0.00299 0.00000 -0.00834 -0.00833 -1.08161 D18 -2.89382 -0.00201 0.00000 -0.01224 -0.01223 -2.90606 D19 0.38574 -0.00016 0.00000 0.01242 0.01241 0.39816 D20 1.92922 -0.00234 0.00000 -0.00498 -0.00497 1.92425 D21 0.10867 -0.00137 0.00000 -0.00887 -0.00887 0.09980 D22 -2.89495 0.00048 0.00000 0.01579 0.01578 -2.87917 D23 -0.02004 0.00025 0.00000 -0.00018 -0.00018 -0.02022 D24 3.12241 -0.00002 0.00000 -0.00017 -0.00017 3.12224 D25 -3.14103 0.00043 0.00000 -0.00032 -0.00032 -3.14135 D26 0.00141 0.00016 0.00000 -0.00030 -0.00030 0.00111 D27 0.02025 -0.00027 0.00000 0.00025 0.00025 0.02050 D28 -3.12330 -0.00020 0.00000 0.00022 0.00022 -3.12308 D29 -3.13301 -0.00007 0.00000 0.00022 0.00022 -3.13279 D30 0.00662 0.00000 0.00000 0.00019 0.00019 0.00681 D31 0.00546 -0.00017 0.00000 -0.00074 -0.00074 0.00473 D32 -3.13695 0.00010 0.00000 -0.00075 -0.00075 -3.13770 D33 -3.13425 -0.00023 0.00000 -0.00071 -0.00071 -3.13496 D34 0.00653 0.00003 0.00000 -0.00072 -0.00072 0.00581 D35 1.83582 0.00005 0.00000 -0.01465 -0.01465 1.82117 D36 0.97980 0.00020 0.00000 0.00850 0.00856 0.98836 D37 3.14148 0.00000 0.00000 0.00938 0.00939 -3.13232 D38 -1.17913 0.00031 0.00000 0.01097 0.01092 -1.16822 Item Value Threshold Converged? Maximum Force 0.005472 0.000450 NO RMS Force 0.001172 0.000300 NO Maximum Displacement 0.062883 0.001800 NO RMS Displacement 0.012442 0.001200 NO Predicted change in Energy=-5.853564D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.609486 0.629672 0.631982 2 6 0 -0.867987 -0.803102 0.537208 3 1 0 -1.414430 2.602649 0.156756 4 6 0 -1.611453 1.534616 0.073654 5 6 0 -2.094269 -1.239717 -0.120446 6 6 0 -2.995975 -0.352948 -0.604919 7 6 0 -2.746151 1.069428 -0.501039 8 1 0 -2.259919 -2.315026 -0.196160 9 1 0 -3.919495 -0.674841 -1.080798 10 1 0 -3.501237 1.746245 -0.901297 11 8 0 3.238465 0.750636 -0.147143 12 8 0 1.496030 -1.145708 -0.492585 13 16 0 1.985151 0.221249 -0.580271 14 6 0 0.589057 1.114852 1.090413 15 1 0 0.816452 2.173236 1.082898 16 1 0 1.212662 0.576904 1.796709 17 6 0 0.084251 -1.715982 0.911266 18 1 0 0.007244 -2.766479 0.655669 19 1 0 0.893717 -1.499792 1.599232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458988 0.000000 3 H 2.183211 3.470228 0.000000 4 C 1.461024 2.496508 1.089228 0.000000 5 C 2.503067 1.458392 3.911879 2.822713 0.000000 6 C 2.861956 2.456710 3.437585 2.437265 1.354307 7 C 2.458141 2.848127 2.134699 1.354331 2.429394 8 H 3.475772 2.182021 5.002292 3.913189 1.090624 9 H 3.948610 3.456312 4.306836 3.397281 2.138413 10 H 3.458309 3.937318 2.491519 2.136961 3.391940 11 O 3.927899 4.443578 5.017144 4.917832 5.692124 12 O 2.974865 2.601236 4.789843 4.142609 3.610759 13 S 2.892838 3.230859 4.215617 3.884342 4.357469 14 C 1.371884 2.471349 2.664435 2.460131 3.769671 15 H 2.149237 3.463193 2.453359 2.705759 4.644199 16 H 2.163238 2.796402 3.700635 3.444090 4.232186 17 C 2.461984 1.371141 4.633131 3.760771 2.457074 18 H 3.451775 2.152884 5.576522 4.632314 2.711035 19 H 2.780253 2.171836 4.923240 4.220295 3.457310 6 7 8 9 10 6 C 0.000000 7 C 1.447880 0.000000 8 H 2.135091 3.432769 0.000000 9 H 1.087642 2.180673 2.495392 0.000000 10 H 2.179390 1.090157 4.304882 2.463498 0.000000 11 O 6.347889 6.003540 6.295468 7.357994 6.854456 12 O 4.562806 4.785708 3.944912 5.467689 5.788188 13 S 5.014173 4.807380 4.959925 5.993192 5.703431 14 C 4.228599 3.695727 4.640690 5.314527 4.593046 15 H 4.874930 4.052085 5.589682 5.934840 4.770932 16 H 4.934073 4.603741 4.938989 6.015476 5.555848 17 C 3.693843 4.214771 2.660899 4.591544 5.303596 18 H 4.053830 4.861413 2.463625 4.775933 5.924378 19 H 4.615542 4.925511 3.719335 5.570467 6.008745 11 12 13 14 15 11 O 0.000000 12 O 2.598370 0.000000 13 S 1.427811 1.454475 0.000000 14 C 2.946788 2.904929 2.353464 0.000000 15 H 3.066420 3.736222 2.818198 1.082562 0.000000 16 H 2.812938 2.878985 2.524532 1.084954 1.792982 17 C 4.141678 2.071022 3.096929 2.881067 3.961262 18 H 4.843077 2.482312 3.790274 3.948701 5.023756 19 H 3.689457 2.205414 2.983863 2.681059 3.709947 16 17 18 19 16 H 0.000000 17 C 2.704561 0.000000 18 H 3.732722 1.083883 0.000000 19 H 2.110306 1.084098 1.811253 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.586860 -0.609118 0.645402 2 6 0 0.883505 0.813364 0.514281 3 1 0 1.344699 -2.614524 0.232559 4 6 0 1.570275 -1.554618 0.122414 5 6 0 2.127061 1.199952 -0.142245 6 6 0 3.010012 0.277233 -0.592948 7 6 0 2.722223 -1.134832 -0.452919 8 1 0 2.321393 2.268141 -0.245531 9 1 0 3.946172 0.561990 -1.067798 10 1 0 3.463264 -1.841651 -0.826694 11 8 0 -3.255205 -0.652265 -0.170116 12 8 0 -1.460695 1.188306 -0.549005 13 16 0 -1.984388 -0.167485 -0.604461 14 6 0 -0.628303 -1.050438 1.104404 15 1 0 -0.883109 -2.102415 1.123392 16 1 0 -1.244497 -0.477353 1.789241 17 6 0 -0.048210 1.760438 0.853379 18 1 0 0.058612 2.801164 0.570041 19 1 0 -0.869661 1.584208 1.538527 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0118690 0.6905951 0.5917779 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 337.3077075633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 TS opt try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005617 -0.000251 -0.002294 Ang= -0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372533968903E-02 A.U. after 15 cycles NFock= 14 Conv=0.70D-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 0.000035230 -0.000036277 -0.000143216 2 6 0.000107501 -0.000164748 0.000107914 3 1 0.000001551 0.000001803 -0.000001418 4 6 -0.000006629 0.000004416 0.000003825 5 6 -0.000019709 0.000005438 -0.000041698 6 6 0.000010899 -0.000012551 0.000008266 7 6 -0.000002746 0.000005577 -0.000001025 8 1 0.000000486 -0.000001635 -0.000002854 9 1 -0.000002735 -0.000000747 -0.000000095 10 1 -0.000000366 0.000000354 -0.000001696 11 8 -0.000041610 0.000020904 0.000021425 12 8 -0.000125687 0.000140120 0.000074142 13 16 -0.000215991 0.000073900 0.000284239 14 6 0.000157507 -0.000040725 -0.000086697 15 1 0.000097744 -0.000062590 -0.000084099 16 1 0.000070205 0.000014034 -0.000073371 17 6 -0.000020797 -0.000013697 0.000030909 18 1 0.000000461 0.000059263 -0.000072814 19 1 -0.000045313 0.000007159 -0.000021738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284239 RMS 0.000076149 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 0.001208537 RMS 0.000275269 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 --- -0.10461 0.00620 0.00756 0.00865 0.01099 Eigenvalues --- 0.01653 0.01975 0.02266 0.02283 0.02438 Eigenvalues --- 0.02602 0.02784 0.03052 0.03208 0.03659 Eigenvalues --- 0.05036 0.06316 0.06734 0.07855 0.08282 Eigenvalues --- 0.10214 0.10402 0.10622 0.10945 0.11163 Eigenvalues --- 0.11177 0.13735 0.14810 0.14956 0.16438 Eigenvalues --- 0.18412 0.22172 0.25774 0.26254 0.26331 Eigenvalues --- 0.26666 0.27294 0.27501 0.27796 0.28062 Eigenvalues --- 0.28769 0.40135 0.40930 0.42142 0.44914 Eigenvalues --- 0.49500 0.58848 0.64211 0.68065 0.70694 Eigenvalues --- 0.78842 Eigenvectors required to have negative eigenvalues: R15 D10 D19 D12 R14 1 -0.73596 -0.25670 0.21174 -0.20592 0.19076 D22 A19 A27 D17 A20 1 0.16265 -0.14553 0.14002 0.13988 -0.13785 RFO step: Lambda0=1.025182071D-05 Lambda=-1.48868546D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00252424 RMS(Int)= 0.00000271 Iteration 2 RMS(Cart)= 0.00000572 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75709 -0.00014 0.00000 0.00066 0.00066 2.75775 R2 2.76094 -0.00001 0.00000 0.00012 0.00012 2.76106 R3 2.59249 0.00017 0.00000 -0.00003 -0.00003 2.59246 R4 2.75596 -0.00001 0.00000 0.00055 0.00055 2.75651 R5 2.59108 -0.00042 0.00000 -0.00104 -0.00104 2.59004 R6 2.05834 0.00000 0.00000 0.00005 0.00005 2.05839 R7 2.55931 0.00004 0.00000 -0.00012 -0.00012 2.55920 R8 2.55927 0.00001 0.00000 -0.00022 -0.00022 2.55904 R9 2.06098 0.00000 0.00000 0.00002 0.00002 2.06101 R10 2.73610 0.00006 0.00000 0.00020 0.00020 2.73630 R11 2.05534 0.00000 0.00000 0.00005 0.00005 2.05540 R12 2.06010 0.00000 0.00000 0.00001 0.00001 2.06011 R13 2.69817 -0.00002 0.00000 0.00012 0.00012 2.69829 R14 2.74856 -0.00002 0.00000 -0.00093 -0.00093 2.74763 R15 3.91366 -0.00045 0.00000 0.01103 0.01103 3.92469 R16 2.04575 -0.00004 0.00000 0.00007 0.00007 2.04581 R17 2.05027 -0.00001 0.00000 0.00022 0.00022 2.05049 R18 2.04824 -0.00004 0.00000 -0.00020 -0.00020 2.04804 R19 2.04865 -0.00005 0.00000 -0.00032 -0.00032 2.04832 A1 2.05097 0.00001 0.00000 0.00002 0.00002 2.05099 A2 2.12211 -0.00023 0.00000 0.00033 0.00033 2.12244 A3 2.10342 0.00020 0.00000 -0.00034 -0.00034 2.10308 A4 2.06267 0.00011 0.00000 -0.00038 -0.00038 2.06229 A5 2.10953 -0.00062 0.00000 0.00059 0.00059 2.11012 A6 2.10326 0.00050 0.00000 -0.00025 -0.00025 2.10300 A7 2.04219 0.00003 0.00000 -0.00010 -0.00010 2.04209 A8 2.12233 -0.00006 0.00000 0.00014 0.00014 2.12247 A9 2.11849 0.00003 0.00000 -0.00004 -0.00004 2.11846 A10 2.12366 -0.00009 0.00000 0.00018 0.00018 2.12384 A11 2.04226 0.00005 0.00000 -0.00022 -0.00022 2.04205 A12 2.11720 0.00004 0.00000 0.00004 0.00004 2.11724 A13 2.09751 0.00001 0.00000 0.00007 0.00007 2.09759 A14 2.12712 0.00000 0.00000 0.00003 0.00003 2.12716 A15 2.05855 0.00000 0.00000 -0.00011 -0.00011 2.05844 A16 2.10882 0.00002 0.00000 -0.00004 -0.00004 2.10878 A17 2.12100 -0.00001 0.00000 0.00008 0.00008 2.12108 A18 2.05336 -0.00001 0.00000 -0.00004 -0.00004 2.05332 A19 2.12810 -0.00121 0.00000 0.00041 0.00041 2.12850 A20 2.24639 0.00006 0.00000 0.00048 0.00048 2.24687 A21 2.12581 0.00007 0.00000 0.00051 0.00051 2.12632 A22 2.14639 0.00006 0.00000 0.00018 0.00018 2.14657 A23 1.94823 -0.00007 0.00000 -0.00028 -0.00028 1.94795 A24 1.67616 -0.00118 0.00000 -0.00279 -0.00279 1.67337 A25 2.13128 0.00013 0.00000 -0.00004 -0.00004 2.13124 A26 2.16386 -0.00009 0.00000 0.00047 0.00046 2.16432 A27 1.72689 0.00085 0.00000 0.00160 0.00160 1.72849 A28 1.43665 0.00007 0.00000 -0.00345 -0.00345 1.43321 A29 1.97793 0.00001 0.00000 0.00032 0.00031 1.97824 D1 0.01373 0.00014 0.00000 0.00052 0.00052 0.01425 D2 3.02267 0.00001 0.00000 0.00012 0.00012 3.02279 D3 -3.00431 0.00029 0.00000 0.00039 0.00039 -3.00392 D4 0.00462 0.00016 0.00000 -0.00001 -0.00001 0.00462 D5 3.13235 0.00001 0.00000 -0.00035 -0.00035 3.13199 D6 0.01036 -0.00003 0.00000 -0.00043 -0.00044 0.00993 D7 -0.13140 -0.00017 0.00000 -0.00018 -0.00018 -0.13158 D8 3.02980 -0.00022 0.00000 -0.00026 -0.00026 3.02954 D9 3.04860 -0.00020 0.00000 -0.00037 -0.00037 3.04823 D10 -0.49762 0.00000 0.00000 0.00084 0.00084 -0.49678 D11 0.03422 -0.00003 0.00000 -0.00053 -0.00053 0.03369 D12 2.77118 0.00017 0.00000 0.00069 0.00069 2.77187 D13 -0.02938 -0.00015 0.00000 -0.00029 -0.00029 -0.02967 D14 3.12344 -0.00011 0.00000 -0.00032 -0.00032 3.12312 D15 -3.03881 0.00006 0.00000 0.00004 0.00004 -3.03877 D16 0.11400 0.00011 0.00000 0.00001 0.00001 0.11401 D17 -1.08161 0.00076 0.00000 0.00252 0.00252 -1.07909 D18 -2.90606 0.00049 0.00000 0.00248 0.00248 -2.90358 D19 0.39816 0.00006 0.00000 -0.00349 -0.00349 0.39467 D20 1.92425 0.00060 0.00000 0.00210 0.00210 1.92635 D21 0.09980 0.00033 0.00000 0.00207 0.00207 0.10187 D22 -2.87917 -0.00011 0.00000 -0.00390 -0.00390 -2.88307 D23 -0.02022 -0.00006 0.00000 0.00009 0.00009 -0.02013 D24 3.12224 0.00001 0.00000 0.00010 0.00010 3.12233 D25 -3.14135 -0.00011 0.00000 0.00000 0.00000 -3.14134 D26 0.00111 -0.00004 0.00000 0.00001 0.00001 0.00112 D27 0.02050 0.00006 0.00000 -0.00006 -0.00006 0.02044 D28 -3.12308 0.00005 0.00000 -0.00008 -0.00008 -3.12316 D29 -3.13279 0.00001 0.00000 -0.00003 -0.00003 -3.13282 D30 0.00681 0.00000 0.00000 -0.00005 -0.00005 0.00676 D31 0.00473 0.00004 0.00000 0.00017 0.00017 0.00490 D32 -3.13770 -0.00002 0.00000 0.00016 0.00016 -3.13753 D33 -3.13496 0.00006 0.00000 0.00019 0.00019 -3.13476 D34 0.00581 -0.00001 0.00000 0.00019 0.00019 0.00599 D35 1.82117 -0.00008 0.00000 -0.00062 -0.00062 1.82055 D36 0.98836 -0.00004 0.00000 -0.00039 -0.00038 0.98797 D37 -3.13232 -0.00001 0.00000 -0.00078 -0.00078 -3.13310 D38 -1.16822 -0.00006 0.00000 -0.00099 -0.00099 -1.16921 Item Value Threshold Converged? Maximum Force 0.001209 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.011099 0.001800 NO RMS Displacement 0.002528 0.001200 NO Predicted change in Energy=-2.316890D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.608836 0.628549 0.631934 2 6 0 -0.868581 -0.804445 0.538480 3 1 0 -1.412322 2.601817 0.155402 4 6 0 -1.610186 1.533864 0.072934 5 6 0 -2.095389 -1.240235 -0.119383 6 6 0 -2.996093 -0.353059 -0.604641 7 6 0 -2.745136 1.069286 -0.501608 8 1 0 -2.261929 -2.315466 -0.194440 9 1 0 -3.919768 -0.674415 -1.080643 10 1 0 -3.499654 1.746418 -0.902415 11 8 0 3.236648 0.756509 -0.145451 12 8 0 1.496854 -1.141581 -0.493905 13 16 0 1.984254 0.225593 -0.579566 14 6 0 0.589961 1.113595 1.089802 15 1 0 0.818534 2.171751 1.081071 16 1 0 1.213881 0.575810 1.796127 17 6 0 0.082039 -1.717995 0.912999 18 1 0 0.004682 -2.768069 0.656224 19 1 0 0.893667 -1.502035 1.598212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459339 0.000000 3 H 2.183222 3.470594 0.000000 4 C 1.461089 2.496878 1.089253 0.000000 5 C 2.503332 1.458683 3.911963 2.822771 0.000000 6 C 2.862110 2.456987 3.437628 2.437279 1.354188 7 C 2.458240 2.848527 2.134644 1.354268 2.429435 8 H 3.476037 2.182149 5.002388 3.913260 1.090637 9 H 3.948786 3.456619 4.306830 3.397265 2.138348 10 H 3.458423 3.937718 2.491513 2.136954 3.391931 11 O 3.925360 4.444912 5.010848 4.913632 5.693706 12 O 2.972340 2.602837 4.785179 4.139204 3.613060 13 S 2.890367 3.232595 4.209911 3.880377 4.359347 14 C 1.371870 2.471877 2.664029 2.459938 3.770113 15 H 2.149554 3.463885 2.453271 2.705905 4.644748 16 H 2.163428 2.797038 3.700490 3.444215 4.233021 17 C 2.462229 1.370590 4.633340 3.760841 2.456676 18 H 3.451667 2.152271 5.576235 4.631917 2.710376 19 H 2.780395 2.171447 4.923504 4.220479 3.457330 6 7 8 9 10 6 C 0.000000 7 C 1.447986 0.000000 8 H 2.135018 3.432840 0.000000 9 H 1.087668 2.180719 2.495363 0.000000 10 H 2.179460 1.090161 4.304892 2.463472 0.000000 11 O 6.347367 6.000535 6.298713 7.357746 6.850597 12 O 4.562960 4.783562 3.949193 5.468299 5.785543 13 S 5.013913 4.804688 4.963403 5.993210 5.700034 14 C 4.228712 3.695595 4.641230 5.314647 4.592858 15 H 4.875210 4.052165 5.590286 5.935080 4.770940 16 H 4.934609 4.604011 4.939948 6.016080 5.556065 17 C 3.693397 4.214613 2.660371 4.591092 5.303433 18 H 4.052987 4.860799 2.462925 4.775081 5.923708 19 H 4.615512 4.925629 3.719282 5.570492 6.008898 11 12 13 14 15 11 O 0.000000 12 O 2.598279 0.000000 13 S 1.427872 1.453982 0.000000 14 C 2.942501 2.901104 2.349338 0.000000 15 H 3.058520 3.730796 2.811432 1.082597 0.000000 16 H 2.809621 2.876414 2.521913 1.085073 1.792939 17 C 4.146691 2.076857 3.102210 2.882212 3.962423 18 H 4.848809 2.488943 3.795774 3.949412 5.024408 19 H 3.692011 2.206970 2.986101 2.681835 3.710766 16 17 18 19 16 H 0.000000 17 C 2.706016 0.000000 18 H 3.734042 1.083777 0.000000 19 H 2.111669 1.083927 1.811210 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.584863 -0.606611 0.646287 2 6 0 0.885249 0.815314 0.513742 3 1 0 1.337815 -2.614435 0.236204 4 6 0 1.566091 -1.555227 0.124655 5 6 0 2.130089 1.197594 -0.143519 6 6 0 3.010495 0.272047 -0.593043 7 6 0 2.719095 -1.139198 -0.451142 8 1 0 2.327184 2.265154 -0.248206 9 1 0 3.947369 0.553690 -1.068404 10 1 0 3.458391 -1.848358 -0.823948 11 8 0 -3.254886 -0.651663 -0.167806 12 8 0 -1.459664 1.186753 -0.553112 13 16 0 -1.984020 -0.168434 -0.603936 14 6 0 -0.631386 -1.044780 1.105387 15 1 0 -0.889191 -2.096047 1.125169 16 1 0 -1.247008 -0.469426 1.789025 17 6 0 -0.043232 1.765317 0.851280 18 1 0 0.065801 2.804830 0.564752 19 1 0 -0.867229 1.592079 1.533859 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113659 0.6908275 0.5919129 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 337.3152344436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 TS opt try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001209 0.000022 0.000557 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372776435171E-02 A.U. after 14 cycles NFock= 13 Conv=0.39D-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 0.000014224 -0.000006361 -0.000019956 2 6 -0.000014400 -0.000007866 0.000014514 3 1 0.000000296 -0.000000262 -0.000000111 4 6 -0.000001046 0.000001309 -0.000001565 5 6 0.000002919 0.000002166 -0.000002324 6 6 -0.000000705 -0.000000363 -0.000000416 7 6 0.000000452 -0.000000214 0.000000613 8 1 -0.000000095 -0.000000012 -0.000000322 9 1 0.000000072 0.000000054 0.000000334 10 1 -0.000000080 0.000000063 -0.000000171 11 8 0.000000131 0.000001575 -0.000003180 12 8 -0.000021001 -0.000012500 -0.000002729 13 16 -0.000025207 0.000024313 0.000049433 14 6 0.000011060 0.000002220 -0.000001019 15 1 0.000006161 -0.000007734 -0.000008354 16 1 0.000006143 0.000000954 -0.000011017 17 6 0.000035140 0.000006094 -0.000026754 18 1 -0.000009673 -0.000003990 0.000005085 19 1 -0.000004390 0.000000555 0.000007940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049433 RMS 0.000011918 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 0.000153520 RMS 0.000028587 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 --- -0.10098 0.00594 0.00745 0.00865 0.01099 Eigenvalues --- 0.01719 0.01998 0.02272 0.02283 0.02396 Eigenvalues --- 0.02663 0.02768 0.03053 0.03192 0.03698 Eigenvalues --- 0.05061 0.06330 0.06746 0.07844 0.08253 Eigenvalues --- 0.10157 0.10379 0.10622 0.10945 0.11163 Eigenvalues --- 0.11177 0.13733 0.14810 0.14952 0.16438 Eigenvalues --- 0.18404 0.21995 0.25700 0.26253 0.26320 Eigenvalues --- 0.26666 0.27259 0.27497 0.27792 0.28062 Eigenvalues --- 0.28628 0.40132 0.40927 0.42083 0.44912 Eigenvalues --- 0.49465 0.58755 0.64211 0.68047 0.70684 Eigenvalues --- 0.78763 Eigenvectors required to have negative eigenvalues: R15 D10 D12 D19 R14 1 -0.69158 -0.29877 -0.24564 0.19884 0.19202 D17 D22 A27 A20 A19 1 0.15666 0.15414 0.15249 -0.15214 -0.14176 RFO step: Lambda0=1.491442961D-07 Lambda=-1.82761126D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033056 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75775 -0.00001 0.00000 0.00009 0.00009 2.75784 R2 2.76106 0.00000 0.00000 0.00003 0.00003 2.76109 R3 2.59246 0.00001 0.00000 -0.00004 -0.00004 2.59242 R4 2.75651 0.00000 0.00000 0.00005 0.00005 2.75657 R5 2.59004 -0.00002 0.00000 -0.00010 -0.00010 2.58994 R6 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R7 2.55920 0.00000 0.00000 -0.00002 -0.00002 2.55917 R8 2.55904 0.00000 0.00000 -0.00003 -0.00003 2.55902 R9 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R10 2.73630 0.00000 0.00000 0.00003 0.00003 2.73633 R11 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.69829 0.00000 0.00000 0.00000 0.00000 2.69828 R14 2.74763 0.00001 0.00000 -0.00008 -0.00008 2.74755 R15 3.92469 -0.00006 0.00000 0.00125 0.00125 3.92594 R16 2.04581 -0.00001 0.00000 0.00000 0.00000 2.04581 R17 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R18 2.04804 0.00000 0.00000 0.00000 0.00000 2.04805 R19 2.04832 0.00000 0.00000 -0.00002 -0.00002 2.04831 A1 2.05099 0.00000 0.00000 -0.00001 -0.00001 2.05097 A2 2.12244 -0.00001 0.00000 0.00009 0.00009 2.12253 A3 2.10308 0.00001 0.00000 -0.00006 -0.00006 2.10302 A4 2.06229 0.00001 0.00000 -0.00004 -0.00004 2.06225 A5 2.11012 -0.00005 0.00000 0.00005 0.00005 2.11017 A6 2.10300 0.00004 0.00000 -0.00002 -0.00002 2.10298 A7 2.04209 0.00000 0.00000 -0.00002 -0.00002 2.04207 A8 2.12247 0.00000 0.00000 0.00002 0.00002 2.12249 A9 2.11846 0.00000 0.00000 0.00000 0.00000 2.11845 A10 2.12384 -0.00001 0.00000 0.00003 0.00003 2.12387 A11 2.04205 0.00000 0.00000 -0.00003 -0.00003 2.04202 A12 2.11724 0.00000 0.00000 0.00000 0.00000 2.11724 A13 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A14 2.12716 0.00000 0.00000 0.00001 0.00001 2.12717 A15 2.05844 0.00000 0.00000 -0.00001 -0.00001 2.05843 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 A18 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A19 2.12850 -0.00015 0.00000 -0.00028 -0.00028 2.12822 A20 2.24687 0.00001 0.00000 0.00010 0.00010 2.24697 A21 2.12632 0.00000 0.00000 0.00005 0.00005 2.12638 A22 2.14657 0.00001 0.00000 0.00006 0.00006 2.14663 A23 1.94795 0.00000 0.00000 0.00002 0.00002 1.94798 A24 1.67337 -0.00012 0.00000 -0.00026 -0.00026 1.67310 A25 2.13124 0.00001 0.00000 -0.00002 -0.00002 2.13122 A26 2.16432 0.00000 0.00000 0.00006 0.00006 2.16438 A27 1.72849 0.00009 0.00000 0.00045 0.00045 1.72894 A28 1.43321 0.00001 0.00000 -0.00035 -0.00035 1.43286 A29 1.97824 0.00000 0.00000 -0.00001 -0.00001 1.97823 D1 0.01425 0.00001 0.00000 -0.00012 -0.00012 0.01413 D2 3.02279 0.00000 0.00000 -0.00025 -0.00025 3.02254 D3 -3.00392 0.00003 0.00000 -0.00028 -0.00028 -3.00420 D4 0.00462 0.00001 0.00000 -0.00041 -0.00041 0.00421 D5 3.13199 0.00000 0.00000 0.00006 0.00006 3.13206 D6 0.00993 0.00000 0.00000 0.00007 0.00007 0.00999 D7 -0.13158 -0.00001 0.00000 0.00023 0.00023 -0.13135 D8 3.02954 -0.00002 0.00000 0.00023 0.00023 3.02977 D9 3.04823 -0.00002 0.00000 0.00008 0.00008 3.04830 D10 -0.49678 0.00000 0.00000 0.00052 0.00052 -0.49626 D11 0.03369 0.00000 0.00000 -0.00009 -0.00009 0.03360 D12 2.77187 0.00002 0.00000 0.00036 0.00036 2.77223 D13 -0.02967 -0.00001 0.00000 0.00010 0.00010 -0.02957 D14 3.12312 -0.00001 0.00000 0.00007 0.00007 3.12319 D15 -3.03877 0.00001 0.00000 0.00023 0.00023 -3.03854 D16 0.11401 0.00001 0.00000 0.00020 0.00020 0.11421 D17 -1.07909 0.00008 0.00000 0.00021 0.00021 -1.07888 D18 -2.90358 0.00004 0.00000 -0.00015 -0.00015 -2.90372 D19 0.39467 0.00001 0.00000 -0.00038 -0.00038 0.39429 D20 1.92635 0.00006 0.00000 0.00007 0.00007 1.92642 D21 0.10187 0.00002 0.00000 -0.00029 -0.00029 0.10158 D22 -2.88307 -0.00001 0.00000 -0.00052 -0.00052 -2.88359 D23 -0.02013 -0.00001 0.00000 0.00001 0.00001 -0.02012 D24 3.12233 0.00000 0.00000 0.00001 0.00001 3.12234 D25 -3.14134 -0.00001 0.00000 0.00001 0.00001 -3.14133 D26 0.00112 0.00000 0.00000 0.00001 0.00001 0.00113 D27 0.02044 0.00001 0.00000 -0.00002 -0.00002 0.02042 D28 -3.12316 0.00000 0.00000 -0.00003 -0.00003 -3.12319 D29 -3.13282 0.00000 0.00000 0.00001 0.00001 -3.13281 D30 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D31 0.00490 0.00000 0.00000 -0.00003 -0.00003 0.00487 D32 -3.13753 0.00000 0.00000 -0.00003 -0.00003 -3.13756 D33 -3.13476 0.00001 0.00000 -0.00003 -0.00003 -3.13479 D34 0.00599 0.00000 0.00000 -0.00002 -0.00002 0.00597 D35 1.82055 0.00001 0.00000 0.00026 0.00026 1.82081 D36 0.98797 0.00001 0.00000 0.00023 0.00023 0.98820 D37 -3.13310 0.00000 0.00000 0.00024 0.00024 -3.13286 D38 -1.16921 0.00000 0.00000 0.00015 0.00015 -1.16906 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001003 0.001800 YES RMS Displacement 0.000331 0.001200 YES Predicted change in Energy=-1.680834D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4593 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4611 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3719 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3706 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0893 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3543 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0906 -DE/DX = 0.0 ! ! R10 R(6,7) 1.448 -DE/DX = 0.0 ! ! R11 R(6,9) 1.0877 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0902 -DE/DX = 0.0 ! ! R13 R(11,13) 1.4279 -DE/DX = 0.0 ! ! R14 R(12,13) 1.454 -DE/DX = 0.0 ! ! R15 R(12,17) 2.0769 -DE/DX = -0.0001 ! ! R16 R(14,15) 1.0826 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0851 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0838 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0839 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.5128 -DE/DX = 0.0 ! ! A2 A(2,1,14) 121.6069 -DE/DX = 0.0 ! ! A3 A(4,1,14) 120.4974 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.1602 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.901 -DE/DX = -0.0001 ! ! A6 A(5,2,17) 120.4932 -DE/DX = 0.0 ! ! A7 A(1,4,3) 117.0032 -DE/DX = 0.0 ! ! A8 A(1,4,7) 121.6084 -DE/DX = 0.0 ! ! A9 A(3,4,7) 121.3787 -DE/DX = 0.0 ! ! A10 A(2,5,6) 121.6871 -DE/DX = 0.0 ! ! A11 A(2,5,8) 117.0006 -DE/DX = 0.0 ! ! A12 A(6,5,8) 121.3091 -DE/DX = 0.0 ! ! A13 A(5,6,7) 120.1828 -DE/DX = 0.0 ! ! A14 A(5,6,9) 121.8772 -DE/DX = 0.0 ! ! A15 A(7,6,9) 117.9399 -DE/DX = 0.0 ! ! A16 A(4,7,6) 120.8244 -DE/DX = 0.0 ! ! A17 A(4,7,10) 121.5291 -DE/DX = 0.0 ! ! A18 A(6,7,10) 117.6466 -DE/DX = 0.0 ! ! A19 A(13,12,17) 121.9542 -DE/DX = -0.0002 ! ! A20 A(11,13,12) 128.7361 -DE/DX = 0.0 ! ! A21 A(1,14,15) 121.8292 -DE/DX = 0.0 ! ! A22 A(1,14,16) 122.9894 -DE/DX = 0.0 ! ! A23 A(15,14,16) 111.6095 -DE/DX = 0.0 ! ! A24 A(2,17,12) 95.8768 -DE/DX = -0.0001 ! ! A25 A(2,17,18) 122.1111 -DE/DX = 0.0 ! ! A26 A(2,17,19) 124.0064 -DE/DX = 0.0 ! ! A27 A(12,17,18) 99.0349 -DE/DX = 0.0001 ! ! A28 A(12,17,19) 82.1168 -DE/DX = 0.0 ! ! A29 A(18,17,19) 113.3448 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 0.8165 -DE/DX = 0.0 ! ! D2 D(4,1,2,17) 173.1932 -DE/DX = 0.0 ! ! D3 D(14,1,2,5) -172.1121 -DE/DX = 0.0 ! ! D4 D(14,1,2,17) 0.2645 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 179.4501 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) 0.5689 -DE/DX = 0.0 ! ! D7 D(14,1,4,3) -7.5389 -DE/DX = 0.0 ! ! D8 D(14,1,4,7) 173.5799 -DE/DX = 0.0 ! ! D9 D(2,1,14,15) 174.6506 -DE/DX = 0.0 ! ! D10 D(2,1,14,16) -28.4634 -DE/DX = 0.0 ! ! D11 D(4,1,14,15) 1.9303 -DE/DX = 0.0 ! ! D12 D(4,1,14,16) 158.8164 -DE/DX = 0.0 ! ! D13 D(1,2,5,6) -1.6998 -DE/DX = 0.0 ! ! D14 D(1,2,5,8) 178.9414 -DE/DX = 0.0 ! ! D15 D(17,2,5,6) -174.1088 -DE/DX = 0.0 ! ! D16 D(17,2,5,8) 6.5324 -DE/DX = 0.0 ! ! D17 D(1,2,17,12) -61.8275 -DE/DX = 0.0001 ! ! D18 D(1,2,17,18) -166.3627 -DE/DX = 0.0 ! ! D19 D(1,2,17,19) 22.613 -DE/DX = 0.0 ! ! D20 D(5,2,17,12) 110.3717 -DE/DX = 0.0001 ! ! D21 D(5,2,17,18) 5.8365 -DE/DX = 0.0 ! ! D22 D(5,2,17,19) -165.1879 -DE/DX = 0.0 ! ! D23 D(1,4,7,6) -1.1534 -DE/DX = 0.0 ! ! D24 D(1,4,7,10) 178.8966 -DE/DX = 0.0 ! ! D25 D(3,4,7,6) -179.9858 -DE/DX = 0.0 ! ! D26 D(3,4,7,10) 0.0642 -DE/DX = 0.0 ! ! D27 D(2,5,6,7) 1.1712 -DE/DX = 0.0 ! ! D28 D(2,5,6,9) -178.9439 -DE/DX = 0.0 ! ! D29 D(8,5,6,7) -179.4974 -DE/DX = 0.0 ! ! D30 D(8,5,6,9) 0.3874 -DE/DX = 0.0 ! ! D31 D(5,6,7,4) 0.2807 -DE/DX = 0.0 ! ! D32 D(5,6,7,10) -179.7674 -DE/DX = 0.0 ! ! D33 D(9,6,7,4) -179.6086 -DE/DX = 0.0 ! ! D34 D(9,6,7,10) 0.3433 -DE/DX = 0.0 ! ! D35 D(17,12,13,11) 104.3101 -DE/DX = 0.0 ! ! D36 D(13,12,17,2) 56.6067 -DE/DX = 0.0 ! ! D37 D(13,12,17,18) -179.5135 -DE/DX = 0.0 ! ! D38 D(13,12,17,19) -66.9906 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.608836 0.628549 0.631934 2 6 0 -0.868581 -0.804445 0.538480 3 1 0 -1.412322 2.601817 0.155402 4 6 0 -1.610186 1.533864 0.072934 5 6 0 -2.095389 -1.240235 -0.119383 6 6 0 -2.996093 -0.353059 -0.604641 7 6 0 -2.745136 1.069286 -0.501608 8 1 0 -2.261929 -2.315466 -0.194440 9 1 0 -3.919768 -0.674415 -1.080643 10 1 0 -3.499654 1.746418 -0.902415 11 8 0 3.236648 0.756509 -0.145451 12 8 0 1.496854 -1.141581 -0.493905 13 16 0 1.984254 0.225593 -0.579566 14 6 0 0.589961 1.113595 1.089802 15 1 0 0.818534 2.171751 1.081071 16 1 0 1.213881 0.575810 1.796127 17 6 0 0.082039 -1.717995 0.912999 18 1 0 0.004682 -2.768069 0.656224 19 1 0 0.893667 -1.502035 1.598212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459339 0.000000 3 H 2.183222 3.470594 0.000000 4 C 1.461089 2.496878 1.089253 0.000000 5 C 2.503332 1.458683 3.911963 2.822771 0.000000 6 C 2.862110 2.456987 3.437628 2.437279 1.354188 7 C 2.458240 2.848527 2.134644 1.354268 2.429435 8 H 3.476037 2.182149 5.002388 3.913260 1.090637 9 H 3.948786 3.456619 4.306830 3.397265 2.138348 10 H 3.458423 3.937718 2.491513 2.136954 3.391931 11 O 3.925360 4.444912 5.010848 4.913632 5.693706 12 O 2.972340 2.602837 4.785179 4.139204 3.613060 13 S 2.890367 3.232595 4.209911 3.880377 4.359347 14 C 1.371870 2.471877 2.664029 2.459938 3.770113 15 H 2.149554 3.463885 2.453271 2.705905 4.644748 16 H 2.163428 2.797038 3.700490 3.444215 4.233021 17 C 2.462229 1.370590 4.633340 3.760841 2.456676 18 H 3.451667 2.152271 5.576235 4.631917 2.710376 19 H 2.780395 2.171447 4.923504 4.220479 3.457330 6 7 8 9 10 6 C 0.000000 7 C 1.447986 0.000000 8 H 2.135018 3.432840 0.000000 9 H 1.087668 2.180719 2.495363 0.000000 10 H 2.179460 1.090161 4.304892 2.463472 0.000000 11 O 6.347367 6.000535 6.298713 7.357746 6.850597 12 O 4.562960 4.783562 3.949193 5.468299 5.785543 13 S 5.013913 4.804688 4.963403 5.993210 5.700034 14 C 4.228712 3.695595 4.641230 5.314647 4.592858 15 H 4.875210 4.052165 5.590286 5.935080 4.770940 16 H 4.934609 4.604011 4.939948 6.016080 5.556065 17 C 3.693397 4.214613 2.660371 4.591092 5.303433 18 H 4.052987 4.860799 2.462925 4.775081 5.923708 19 H 4.615512 4.925629 3.719282 5.570492 6.008898 11 12 13 14 15 11 O 0.000000 12 O 2.598279 0.000000 13 S 1.427872 1.453982 0.000000 14 C 2.942501 2.901104 2.349338 0.000000 15 H 3.058520 3.730796 2.811432 1.082597 0.000000 16 H 2.809621 2.876414 2.521913 1.085073 1.792939 17 C 4.146691 2.076857 3.102210 2.882212 3.962423 18 H 4.848809 2.488943 3.795774 3.949412 5.024408 19 H 3.692011 2.206970 2.986101 2.681835 3.710766 16 17 18 19 16 H 0.000000 17 C 2.706016 0.000000 18 H 3.734042 1.083777 0.000000 19 H 2.111669 1.083927 1.811210 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.584863 -0.606611 0.646287 2 6 0 0.885249 0.815314 0.513742 3 1 0 1.337815 -2.614435 0.236204 4 6 0 1.566091 -1.555227 0.124655 5 6 0 2.130089 1.197594 -0.143519 6 6 0 3.010495 0.272047 -0.593043 7 6 0 2.719095 -1.139198 -0.451142 8 1 0 2.327184 2.265154 -0.248206 9 1 0 3.947369 0.553690 -1.068404 10 1 0 3.458391 -1.848358 -0.823948 11 8 0 -3.254886 -0.651663 -0.167806 12 8 0 -1.459664 1.186753 -0.553112 13 16 0 -1.984020 -0.168434 -0.603936 14 6 0 -0.631386 -1.044780 1.105387 15 1 0 -0.889191 -2.096047 1.125169 16 1 0 -1.247008 -0.469426 1.789025 17 6 0 -0.043232 1.765317 0.851280 18 1 0 0.065801 2.804830 0.564752 19 1 0 -0.867229 1.592079 1.533859 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113659 0.6908275 0.5919129 ********************************************************************** 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 -- -1.16874 -1.10167 -1.08056 -1.01844 -0.99241 Alpha occ. eigenvalues -- -0.90567 -0.84890 -0.77589 -0.74770 -0.71677 Alpha occ. eigenvalues -- -0.63685 -0.61352 -0.59374 -0.56143 -0.54491 Alpha occ. eigenvalues -- -0.54018 -0.53151 -0.51861 -0.51311 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45780 -0.44369 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40139 -0.38037 -0.34388 -0.31282 Alpha virt. eigenvalues -- -0.03881 -0.01314 0.02280 0.03064 0.04074 Alpha virt. eigenvalues -- 0.08867 0.10090 0.13866 0.14013 0.15609 Alpha virt. eigenvalues -- 0.16551 0.17959 0.18551 0.18987 0.20316 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21237 0.21970 Alpha virt. eigenvalues -- 0.22124 0.22270 0.23448 0.27918 0.28858 Alpha virt. eigenvalues -- 0.29448 0.29982 0.33103 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.795411 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142778 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.839411 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.259829 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069710 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221201 7 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 4.055076 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856691 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845515 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858734 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.633141 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.638799 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.801835 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.543563 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.823315 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.821425 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.088905 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852241 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.852419 Mulliken charges: 1 1 C 0.204589 2 C -0.142778 3 H 0.160589 4 C -0.259829 5 C -0.069710 6 C -0.221201 7 C -0.055076 8 H 0.143309 9 H 0.154485 10 H 0.141266 11 O -0.633141 12 O -0.638799 13 S 1.198165 14 C -0.543563 15 H 0.176685 16 H 0.178575 17 C -0.088905 18 H 0.147759 19 H 0.147581 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.204589 2 C -0.142778 4 C -0.099240 5 C 0.073599 6 C -0.066716 7 C 0.086190 11 O -0.633141 12 O -0.638799 13 S 1.198165 14 C -0.188303 17 C 0.206435 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8192 Y= 0.5605 Z= -0.3818 Tot= 2.8997 N-N= 3.373152344436D+02 E-N=-6.031474961603D+02 KE=-3.430469406390D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RPM6|ZDO|C8H8O2S1|RS5215|16-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-0.6088357635,0.6285488499,0.6 31933973|C,-0.8685806043,-0.8044445367,0.5384798431|H,-1.4123224388,2. 601816692,0.1554016862|C,-1.610186022,1.5338644101,0.072933938|C,-2.09 53886775,-1.2402354606,-0.1193834743|C,-2.9960932826,-0.3530594014,-0. 6046413995|C,-2.7451356045,1.069286059,-0.5016081643|H,-2.2619285206,- 2.3154659619,-0.1944399713|H,-3.9197680495,-0.6744150729,-1.0806433511 |H,-3.4996539675,1.7464177826,-0.9024150023|O,3.2366483733,0.756509388 4,-0.1454513245|O,1.496853734,-1.1415814517,-0.4939054808|S,1.98425415 4,0.2255933752,-0.5795660699|C,0.5899611788,1.1135948743,1.0898023401| H,0.8185339724,2.1717509428,1.0810709092|H,1.2138806546,0.57580996,1.7 961271183|C,0.0820388471,-1.7179946724,0.9129989091|H,0.0046815885,-2. 7680690313,0.6562243013|H,0.8936674282,-1.5020347452,1.5982122196||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=3.850e-009|RMSF=1.1 92e-005|Dipole=-1.1010295,-0.2555761,-0.154484|PG=C01 [X(C8H8O2S1)]||@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 14:25:31 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 TS opt try 1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6088357635,0.6285488499,0.631933973 C,0,-0.8685806043,-0.8044445367,0.5384798431 H,0,-1.4123224388,2.601816692,0.1554016862 C,0,-1.610186022,1.5338644101,0.072933938 C,0,-2.0953886775,-1.2402354606,-0.1193834743 C,0,-2.9960932826,-0.3530594014,-0.6046413995 C,0,-2.7451356045,1.069286059,-0.5016081643 H,0,-2.2619285206,-2.3154659619,-0.1944399713 H,0,-3.9197680495,-0.6744150729,-1.0806433511 H,0,-3.4996539675,1.7464177826,-0.9024150023 O,0,3.2366483733,0.7565093884,-0.1454513245 O,0,1.496853734,-1.1415814517,-0.4939054808 S,0,1.984254154,0.2255933752,-0.5795660699 C,0,0.5899611788,1.1135948743,1.0898023401 H,0,0.8185339724,2.1717509428,1.0810709092 H,0,1.2138806546,0.57580996,1.7961271183 C,0,0.0820388471,-1.7179946724,0.9129989091 H,0,0.0046815885,-2.7680690313,0.6562243013 H,0,0.8936674282,-1.5020347452,1.5982122196 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4593 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4611 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.3719 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.4587 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.3706 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0893 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.3543 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.0906 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.448 calculate D2E/DX2 analytically ! ! R11 R(6,9) 1.0877 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.4279 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.454 calculate D2E/DX2 analytically ! ! R15 R(12,17) 2.0769 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0826 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0851 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0838 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0839 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.5128 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 121.6069 calculate D2E/DX2 analytically ! ! A3 A(4,1,14) 120.4974 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 118.1602 calculate D2E/DX2 analytically ! ! A5 A(1,2,17) 120.901 calculate D2E/DX2 analytically ! ! A6 A(5,2,17) 120.4932 calculate D2E/DX2 analytically ! ! A7 A(1,4,3) 117.0032 calculate D2E/DX2 analytically ! ! A8 A(1,4,7) 121.6084 calculate D2E/DX2 analytically ! ! A9 A(3,4,7) 121.3787 calculate D2E/DX2 analytically ! ! A10 A(2,5,6) 121.6871 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 117.0006 calculate D2E/DX2 analytically ! ! A12 A(6,5,8) 121.3091 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 120.1828 calculate D2E/DX2 analytically ! ! A14 A(5,6,9) 121.8772 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 117.9399 calculate D2E/DX2 analytically ! ! A16 A(4,7,6) 120.8244 calculate D2E/DX2 analytically ! ! A17 A(4,7,10) 121.5291 calculate D2E/DX2 analytically ! ! A18 A(6,7,10) 117.6466 calculate D2E/DX2 analytically ! ! A19 A(13,12,17) 121.9542 calculate D2E/DX2 analytically ! ! A20 A(11,13,12) 128.7361 calculate D2E/DX2 analytically ! ! A21 A(1,14,15) 121.8292 calculate D2E/DX2 analytically ! ! A22 A(1,14,16) 122.9894 calculate D2E/DX2 analytically ! ! A23 A(15,14,16) 111.6095 calculate D2E/DX2 analytically ! ! A24 A(2,17,12) 95.8768 calculate D2E/DX2 analytically ! ! A25 A(2,17,18) 122.1111 calculate D2E/DX2 analytically ! ! A26 A(2,17,19) 124.0064 calculate D2E/DX2 analytically ! ! A27 A(12,17,18) 99.0349 calculate D2E/DX2 analytically ! ! A28 A(12,17,19) 82.1168 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 113.3448 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) 0.8165 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,17) 173.1932 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,5) -172.1121 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,17) 0.2645 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 179.4501 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) 0.5689 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,3) -7.5389 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,7) 173.5799 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,15) 174.6506 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,16) -28.4634 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,15) 1.9303 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,16) 158.8164 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,6) -1.6998 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,8) 178.9414 calculate D2E/DX2 analytically ! ! D15 D(17,2,5,6) -174.1088 calculate D2E/DX2 analytically ! ! D16 D(17,2,5,8) 6.5324 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,12) -61.8275 calculate D2E/DX2 analytically ! ! D18 D(1,2,17,18) -166.3627 calculate D2E/DX2 analytically ! ! D19 D(1,2,17,19) 22.613 calculate D2E/DX2 analytically ! ! D20 D(5,2,17,12) 110.3717 calculate D2E/DX2 analytically ! ! D21 D(5,2,17,18) 5.8365 calculate D2E/DX2 analytically ! ! D22 D(5,2,17,19) -165.1879 calculate D2E/DX2 analytically ! ! D23 D(1,4,7,6) -1.1534 calculate D2E/DX2 analytically ! ! D24 D(1,4,7,10) 178.8966 calculate D2E/DX2 analytically ! ! D25 D(3,4,7,6) -179.9858 calculate D2E/DX2 analytically ! ! D26 D(3,4,7,10) 0.0642 calculate D2E/DX2 analytically ! ! D27 D(2,5,6,7) 1.1712 calculate D2E/DX2 analytically ! ! D28 D(2,5,6,9) -178.9439 calculate D2E/DX2 analytically ! ! D29 D(8,5,6,7) -179.4974 calculate D2E/DX2 analytically ! ! D30 D(8,5,6,9) 0.3874 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,4) 0.2807 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,10) -179.7674 calculate D2E/DX2 analytically ! ! D33 D(9,6,7,4) -179.6086 calculate D2E/DX2 analytically ! ! D34 D(9,6,7,10) 0.3433 calculate D2E/DX2 analytically ! ! D35 D(17,12,13,11) 104.3101 calculate D2E/DX2 analytically ! ! D36 D(13,12,17,2) 56.6067 calculate D2E/DX2 analytically ! ! D37 D(13,12,17,18) -179.5135 calculate D2E/DX2 analytically ! ! D38 D(13,12,17,19) -66.9906 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 -0.608836 0.628549 0.631934 2 6 0 -0.868581 -0.804445 0.538480 3 1 0 -1.412322 2.601817 0.155402 4 6 0 -1.610186 1.533864 0.072934 5 6 0 -2.095389 -1.240235 -0.119383 6 6 0 -2.996093 -0.353059 -0.604641 7 6 0 -2.745136 1.069286 -0.501608 8 1 0 -2.261929 -2.315466 -0.194440 9 1 0 -3.919768 -0.674415 -1.080643 10 1 0 -3.499654 1.746418 -0.902415 11 8 0 3.236648 0.756509 -0.145451 12 8 0 1.496854 -1.141581 -0.493905 13 16 0 1.984254 0.225593 -0.579566 14 6 0 0.589961 1.113595 1.089802 15 1 0 0.818534 2.171751 1.081071 16 1 0 1.213881 0.575810 1.796127 17 6 0 0.082039 -1.717995 0.912999 18 1 0 0.004682 -2.768069 0.656224 19 1 0 0.893667 -1.502035 1.598212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459339 0.000000 3 H 2.183222 3.470594 0.000000 4 C 1.461089 2.496878 1.089253 0.000000 5 C 2.503332 1.458683 3.911963 2.822771 0.000000 6 C 2.862110 2.456987 3.437628 2.437279 1.354188 7 C 2.458240 2.848527 2.134644 1.354268 2.429435 8 H 3.476037 2.182149 5.002388 3.913260 1.090637 9 H 3.948786 3.456619 4.306830 3.397265 2.138348 10 H 3.458423 3.937718 2.491513 2.136954 3.391931 11 O 3.925360 4.444912 5.010848 4.913632 5.693706 12 O 2.972340 2.602837 4.785179 4.139204 3.613060 13 S 2.890367 3.232595 4.209911 3.880377 4.359347 14 C 1.371870 2.471877 2.664029 2.459938 3.770113 15 H 2.149554 3.463885 2.453271 2.705905 4.644748 16 H 2.163428 2.797038 3.700490 3.444215 4.233021 17 C 2.462229 1.370590 4.633340 3.760841 2.456676 18 H 3.451667 2.152271 5.576235 4.631917 2.710376 19 H 2.780395 2.171447 4.923504 4.220479 3.457330 6 7 8 9 10 6 C 0.000000 7 C 1.447986 0.000000 8 H 2.135018 3.432840 0.000000 9 H 1.087668 2.180719 2.495363 0.000000 10 H 2.179460 1.090161 4.304892 2.463472 0.000000 11 O 6.347367 6.000535 6.298713 7.357746 6.850597 12 O 4.562960 4.783562 3.949193 5.468299 5.785543 13 S 5.013913 4.804688 4.963403 5.993210 5.700034 14 C 4.228712 3.695595 4.641230 5.314647 4.592858 15 H 4.875210 4.052165 5.590286 5.935080 4.770940 16 H 4.934609 4.604011 4.939948 6.016080 5.556065 17 C 3.693397 4.214613 2.660371 4.591092 5.303433 18 H 4.052987 4.860799 2.462925 4.775081 5.923708 19 H 4.615512 4.925629 3.719282 5.570492 6.008898 11 12 13 14 15 11 O 0.000000 12 O 2.598279 0.000000 13 S 1.427872 1.453982 0.000000 14 C 2.942501 2.901104 2.349338 0.000000 15 H 3.058520 3.730796 2.811432 1.082597 0.000000 16 H 2.809621 2.876414 2.521913 1.085073 1.792939 17 C 4.146691 2.076857 3.102210 2.882212 3.962423 18 H 4.848809 2.488943 3.795774 3.949412 5.024408 19 H 3.692011 2.206970 2.986101 2.681835 3.710766 16 17 18 19 16 H 0.000000 17 C 2.706016 0.000000 18 H 3.734042 1.083777 0.000000 19 H 2.111669 1.083927 1.811210 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.584863 -0.606611 0.646287 2 6 0 0.885249 0.815314 0.513742 3 1 0 1.337815 -2.614435 0.236204 4 6 0 1.566091 -1.555227 0.124655 5 6 0 2.130089 1.197594 -0.143519 6 6 0 3.010495 0.272047 -0.593043 7 6 0 2.719095 -1.139198 -0.451142 8 1 0 2.327184 2.265154 -0.248206 9 1 0 3.947369 0.553690 -1.068404 10 1 0 3.458391 -1.848358 -0.823948 11 8 0 -3.254886 -0.651663 -0.167806 12 8 0 -1.459664 1.186753 -0.553112 13 16 0 -1.984020 -0.168434 -0.603936 14 6 0 -0.631386 -1.044780 1.105387 15 1 0 -0.889191 -2.096047 1.125169 16 1 0 -1.247008 -0.469426 1.789025 17 6 0 -0.043232 1.765317 0.851280 18 1 0 0.065801 2.804830 0.564752 19 1 0 -0.867229 1.592079 1.533859 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113659 0.6908275 0.5919129 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 337.3152344436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 TS opt try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372776435518E-02 A.U. after 2 cycles NFock= 1 Conv=0.48D-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=7.45D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.64D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.24D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.49D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.15D-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= 24 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.88D-09 Max=3.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16874 -1.10167 -1.08056 -1.01844 -0.99241 Alpha occ. eigenvalues -- -0.90567 -0.84890 -0.77589 -0.74770 -0.71677 Alpha occ. eigenvalues -- -0.63685 -0.61352 -0.59374 -0.56143 -0.54491 Alpha occ. eigenvalues -- -0.54018 -0.53151 -0.51861 -0.51311 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45780 -0.44369 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40139 -0.38037 -0.34388 -0.31282 Alpha virt. eigenvalues -- -0.03881 -0.01314 0.02280 0.03064 0.04074 Alpha virt. eigenvalues -- 0.08867 0.10090 0.13866 0.14013 0.15609 Alpha virt. eigenvalues -- 0.16551 0.17959 0.18551 0.18987 0.20316 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21237 0.21970 Alpha virt. eigenvalues -- 0.22124 0.22270 0.23448 0.27918 0.28858 Alpha virt. eigenvalues -- 0.29448 0.29982 0.33103 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.795411 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142778 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.839411 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.259829 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069710 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221201 7 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 4.055076 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856691 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845515 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858734 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.633141 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.638799 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.801835 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.543563 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.823315 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.821425 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.088905 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852241 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.852419 Mulliken charges: 1 1 C 0.204589 2 C -0.142778 3 H 0.160589 4 C -0.259829 5 C -0.069710 6 C -0.221201 7 C -0.055076 8 H 0.143309 9 H 0.154485 10 H 0.141266 11 O -0.633141 12 O -0.638799 13 S 1.198165 14 C -0.543563 15 H 0.176685 16 H 0.178575 17 C -0.088905 18 H 0.147759 19 H 0.147581 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.204589 2 C -0.142778 4 C -0.099240 5 C 0.073599 6 C -0.066716 7 C 0.086190 11 O -0.633141 12 O -0.638799 13 S 1.198165 14 C -0.188303 17 C 0.206435 APT charges: 1 1 C 0.489183 2 C -0.430580 3 H 0.183937 4 C -0.407878 5 C 0.039394 6 C -0.439179 7 C 0.118691 8 H 0.161236 9 H 0.201012 10 H 0.172888 11 O -0.835908 12 O -0.536528 13 S 1.399931 14 C -0.885714 15 H 0.227687 16 H 0.186791 17 C 0.039921 18 H 0.185692 19 H 0.129401 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.489183 2 C -0.430580 4 C -0.223941 5 C 0.200630 6 C -0.238167 7 C 0.291578 11 O -0.835908 12 O -0.536528 13 S 1.399931 14 C -0.471236 17 C 0.355014 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8192 Y= 0.5605 Z= -0.3818 Tot= 2.8997 N-N= 3.373152344436D+02 E-N=-6.031474961609D+02 KE=-3.430469406267D+01 Exact polarizability: 159.991 11.113 117.254 -17.437 0.058 47.195 Approx polarizability: 127.280 14.943 106.615 -18.792 -1.828 37.931 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -352.2909 -0.5491 -0.3069 -0.0273 0.4753 1.2649 Low frequencies --- 2.1957 66.1448 96.0401 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.3292276 37.3514690 41.2752790 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -352.2909 66.1448 96.0401 Red. masses -- 7.2614 7.5130 5.8403 Frc consts -- 0.5310 0.0194 0.0317 IR Inten -- 33.3954 3.0331 0.9190 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 2 6 -0.02 -0.06 -0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 3 1 0.00 0.02 0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 4 6 -0.02 0.02 0.02 0.04 0.01 -0.14 0.18 -0.04 0.12 5 6 -0.05 -0.01 0.01 0.10 0.03 0.16 -0.01 -0.03 -0.17 6 6 -0.01 -0.01 0.02 0.16 0.06 0.21 0.11 -0.02 0.03 7 6 0.01 0.02 0.01 0.11 0.05 0.03 0.22 -0.02 0.22 8 1 -0.05 -0.01 0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 9 1 0.00 0.03 0.05 0.23 0.09 0.38 0.11 0.00 0.04 10 1 0.00 0.00 0.03 0.14 0.08 0.04 0.34 -0.01 0.43 11 8 0.02 0.05 0.02 -0.12 0.22 0.34 -0.09 -0.04 -0.03 12 8 0.24 0.06 0.24 0.04 -0.11 -0.24 -0.18 0.11 0.17 13 16 0.12 -0.04 0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 14 6 -0.20 0.08 -0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 15 1 -0.14 0.06 -0.26 0.04 -0.07 -0.18 0.06 -0.07 -0.18 16 1 0.04 -0.06 0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 17 6 -0.31 -0.10 -0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 18 1 -0.39 -0.14 -0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 19 1 0.02 -0.04 0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 4 5 6 A A A Frequencies -- 107.8167 158.3771 218.2961 Red. masses -- 5.0053 13.1260 5.5457 Frc consts -- 0.0343 0.1940 0.1557 IR Inten -- 3.9415 6.9501 38.9084 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.08 -0.10 -0.04 -0.05 0.05 -0.10 0.06 2 6 -0.06 -0.06 0.06 -0.11 -0.03 -0.01 -0.09 -0.09 -0.07 3 1 0.27 -0.04 0.32 -0.07 -0.05 0.05 0.02 -0.06 -0.21 4 6 0.13 -0.02 0.16 -0.07 -0.05 0.03 0.03 -0.05 -0.09 5 6 -0.17 0.01 -0.11 -0.11 -0.04 -0.02 -0.06 -0.03 0.03 6 6 -0.14 0.07 -0.16 -0.09 -0.05 0.04 0.03 0.02 0.10 7 6 0.04 0.05 0.04 -0.05 -0.05 0.08 0.02 0.01 -0.06 8 1 -0.29 0.02 -0.22 -0.12 -0.04 -0.06 -0.09 -0.02 0.07 9 1 -0.24 0.12 -0.33 -0.08 -0.04 0.04 0.08 0.08 0.25 10 1 0.11 0.09 0.08 0.00 -0.05 0.16 0.01 0.05 -0.16 11 8 -0.03 0.25 0.04 0.47 -0.23 0.49 0.04 0.00 -0.08 12 8 0.16 -0.04 -0.10 -0.12 0.22 -0.12 -0.04 0.13 -0.09 13 16 0.03 0.01 -0.06 0.11 0.14 -0.18 0.01 0.13 0.06 14 6 0.03 -0.14 0.02 -0.11 -0.04 -0.13 0.18 -0.13 0.32 15 1 0.07 -0.15 -0.02 -0.16 -0.04 -0.20 0.18 -0.13 0.37 16 1 -0.06 -0.17 -0.05 -0.17 -0.08 -0.15 0.15 -0.08 0.22 17 6 -0.07 -0.10 0.12 -0.07 -0.03 0.05 -0.18 -0.11 -0.22 18 1 -0.11 -0.09 0.17 -0.04 -0.01 0.14 -0.22 -0.13 -0.33 19 1 -0.06 -0.16 0.12 -0.11 -0.06 0.00 -0.12 -0.06 -0.13 7 8 9 A A A Frequencies -- 239.3249 291.8363 303.9627 Red. masses -- 3.7037 10.5616 10.8797 Frc consts -- 0.1250 0.5300 0.5923 IR Inten -- 8.3465 42.1873 109.4694 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.13 0.05 0.02 0.06 0.01 0.03 0.03 2 6 0.08 -0.01 0.12 0.01 0.02 -0.06 0.04 0.01 -0.02 3 1 0.22 0.00 0.38 -0.04 0.00 -0.04 -0.10 0.03 -0.16 4 6 0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 0.02 -0.05 5 6 0.12 -0.01 0.19 0.03 0.00 -0.01 -0.01 0.03 -0.07 6 6 -0.03 -0.01 -0.12 0.05 -0.02 0.06 0.04 0.02 0.04 7 6 -0.04 -0.01 -0.15 -0.03 -0.01 -0.06 -0.01 0.02 0.01 8 1 0.24 -0.01 0.42 0.07 0.00 0.03 -0.05 0.03 -0.16 9 1 -0.10 0.00 -0.25 0.12 -0.03 0.18 0.08 0.00 0.11 10 1 -0.13 -0.01 -0.33 -0.10 -0.02 -0.19 -0.02 0.02 0.00 11 8 -0.02 -0.06 0.02 0.00 0.31 0.11 0.01 -0.22 0.09 12 8 -0.05 0.03 -0.01 -0.26 0.00 0.39 0.47 -0.19 0.20 13 16 -0.08 0.04 -0.04 0.08 -0.16 -0.30 -0.25 0.13 -0.20 14 6 0.00 0.00 -0.08 0.09 0.06 0.18 0.05 0.12 0.18 15 1 0.00 0.00 -0.16 0.11 0.08 0.43 -0.03 0.15 0.34 16 1 -0.06 -0.04 -0.11 0.02 0.23 -0.03 0.02 0.30 -0.02 17 6 -0.03 -0.02 -0.14 -0.07 -0.05 -0.06 -0.05 -0.07 0.01 18 1 -0.06 -0.05 -0.28 -0.23 -0.06 -0.18 -0.19 -0.07 -0.04 19 1 -0.06 0.05 -0.14 0.05 -0.10 0.09 0.14 -0.14 0.24 10 11 12 A A A Frequencies -- 348.0813 419.6598 436.5923 Red. masses -- 2.7375 2.6541 2.5805 Frc consts -- 0.1954 0.2754 0.2898 IR Inten -- 15.6088 4.4659 8.3216 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.04 0.06 0.15 0.03 -0.03 -0.07 0.01 2 6 0.06 -0.02 -0.02 0.00 0.15 -0.06 -0.08 -0.07 -0.14 3 1 0.04 -0.03 0.03 -0.12 0.06 0.14 0.23 -0.04 0.29 4 6 0.03 -0.03 0.00 -0.03 0.04 0.07 0.08 -0.02 0.13 5 6 0.04 0.01 0.00 0.04 0.01 -0.08 -0.06 0.01 -0.05 6 6 0.02 -0.01 -0.03 0.03 -0.10 0.08 0.07 0.05 0.13 7 6 0.03 -0.01 -0.01 -0.07 -0.09 -0.06 -0.08 0.05 -0.15 8 1 0.05 0.01 0.03 0.13 -0.02 -0.16 -0.08 0.02 0.02 9 1 0.01 -0.01 -0.05 0.14 -0.16 0.24 0.24 0.07 0.47 10 1 0.04 0.00 0.00 -0.20 -0.14 -0.22 -0.21 0.07 -0.48 11 8 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 12 8 -0.05 0.04 -0.09 0.01 0.00 -0.03 0.02 -0.01 0.00 13 16 0.00 -0.01 0.02 0.00 0.01 0.01 0.01 0.00 0.01 14 6 -0.03 0.24 0.01 0.11 -0.08 -0.06 -0.08 0.03 -0.02 15 1 -0.21 0.29 0.20 0.34 -0.14 -0.22 -0.13 0.04 0.13 16 1 0.14 0.46 0.00 -0.06 -0.31 -0.04 -0.08 0.15 -0.11 17 6 -0.10 -0.21 0.11 -0.13 -0.01 0.09 0.09 0.01 0.03 18 1 -0.28 -0.14 0.30 -0.36 0.04 0.22 0.20 0.02 0.09 19 1 -0.06 -0.48 0.10 -0.04 -0.28 0.13 0.11 0.07 0.06 13 14 15 A A A Frequencies -- 448.2914 489.4191 558.2184 Red. masses -- 2.8237 4.8026 6.7797 Frc consts -- 0.3343 0.6778 1.2447 IR Inten -- 7.6207 0.5061 1.3804 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.22 -0.18 0.02 0.08 -0.15 0.05 0.05 2 6 0.10 -0.03 0.19 0.15 -0.07 -0.10 -0.16 0.02 0.06 3 1 -0.16 0.01 -0.39 -0.03 0.11 0.03 0.13 0.31 0.00 4 6 -0.02 0.02 -0.06 -0.13 0.14 0.06 0.12 0.33 -0.05 5 6 -0.07 -0.02 -0.14 0.18 0.06 -0.07 -0.03 -0.35 0.02 6 6 0.07 0.01 0.08 0.17 0.08 -0.11 0.24 -0.08 -0.12 7 6 0.00 0.02 -0.02 -0.12 0.16 0.08 0.25 -0.04 -0.13 8 1 -0.30 -0.01 -0.52 0.11 0.08 0.03 -0.01 -0.33 0.05 9 1 0.08 0.03 0.12 0.18 -0.08 -0.14 0.18 0.17 -0.07 10 1 -0.11 0.02 -0.24 -0.18 0.03 0.17 0.10 -0.22 -0.05 11 8 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 12 8 -0.04 0.02 -0.04 -0.02 0.02 -0.01 0.00 0.01 -0.01 13 16 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 14 6 -0.05 0.04 -0.07 -0.14 -0.15 0.09 -0.15 0.00 0.09 15 1 -0.14 0.05 -0.26 0.03 -0.20 -0.05 -0.13 0.00 0.11 16 1 -0.05 -0.02 -0.01 -0.28 -0.36 0.13 -0.15 -0.01 0.10 17 6 0.03 -0.03 -0.02 0.07 -0.20 -0.04 -0.12 0.08 0.09 18 1 -0.05 -0.09 -0.29 -0.11 -0.16 0.07 -0.07 0.09 0.12 19 1 0.07 0.08 0.05 0.15 -0.41 0.00 -0.14 0.10 0.08 16 17 18 A A A Frequencies -- 707.7119 712.7381 747.4671 Red. masses -- 1.4415 1.6988 1.1257 Frc consts -- 0.4254 0.5084 0.3706 IR Inten -- 21.2963 0.8510 7.5078 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.10 0.07 -0.01 0.16 -0.03 0.00 -0.05 2 6 0.06 0.01 0.11 -0.07 0.00 -0.13 0.02 0.01 0.05 3 1 0.05 0.01 0.13 -0.22 -0.01 -0.48 -0.04 0.01 -0.08 4 6 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 0.01 0.01 5 6 0.01 0.00 -0.02 0.02 0.00 0.03 0.01 0.00 0.01 6 6 0.03 0.00 0.04 -0.01 0.00 -0.03 0.01 0.00 0.01 7 6 -0.02 0.00 -0.02 0.03 0.00 0.05 0.00 0.00 0.01 8 1 -0.18 0.00 -0.37 0.04 0.00 0.08 -0.05 0.00 -0.10 9 1 -0.02 -0.01 -0.08 -0.10 0.00 -0.21 -0.05 -0.01 -0.10 10 1 -0.08 -0.01 -0.14 -0.06 0.01 -0.13 -0.05 0.00 -0.09 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 0.00 0.03 0.01 -0.01 0.02 0.00 0.01 -0.01 13 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 14 6 0.01 -0.01 0.01 -0.02 0.01 -0.05 0.00 -0.04 -0.04 15 1 0.05 -0.02 0.14 0.10 -0.02 0.15 0.28 -0.09 0.62 16 1 0.02 0.03 -0.01 -0.23 0.07 -0.28 -0.29 0.19 -0.47 17 6 -0.03 -0.02 -0.07 -0.01 0.01 -0.02 0.00 0.00 0.01 18 1 0.31 0.08 0.42 0.23 0.11 0.45 -0.15 -0.05 -0.24 19 1 -0.40 -0.07 -0.52 -0.21 -0.10 -0.28 0.13 0.04 0.18 19 20 21 A A A Frequencies -- 813.7823 822.3870 855.4478 Red. masses -- 1.2857 5.2282 2.8845 Frc consts -- 0.5016 2.0833 1.2437 IR Inten -- 51.6370 5.3884 28.9029 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.05 0.09 -0.04 -0.07 0.07 0.11 -0.04 2 6 0.01 0.00 0.05 -0.11 0.02 0.04 0.01 -0.13 -0.02 3 1 0.11 -0.01 0.21 0.00 -0.21 -0.10 -0.17 0.15 0.04 4 6 -0.04 -0.01 -0.05 -0.09 -0.19 0.07 -0.06 0.14 0.04 5 6 -0.03 -0.02 -0.06 0.03 -0.22 0.01 -0.11 -0.10 0.05 6 6 0.00 0.01 -0.07 0.29 0.09 -0.12 -0.05 -0.01 0.02 7 6 -0.04 0.02 -0.03 -0.21 0.22 0.12 -0.04 0.04 0.02 8 1 0.14 -0.01 0.29 -0.14 -0.17 -0.01 -0.18 -0.08 0.14 9 1 0.30 0.00 0.53 0.19 -0.03 -0.31 -0.08 0.11 0.05 10 1 0.21 0.00 0.47 -0.33 0.12 -0.01 -0.12 -0.05 0.04 11 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.08 -0.04 0.02 12 8 0.00 -0.01 0.01 0.00 0.00 -0.01 0.03 0.12 -0.03 13 16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 14 6 0.01 0.01 -0.03 0.14 0.01 -0.06 0.11 0.09 -0.04 15 1 0.11 -0.01 0.15 -0.04 0.06 -0.08 0.56 -0.04 0.05 16 1 -0.15 0.08 -0.24 0.34 0.16 0.01 0.10 -0.18 0.15 17 6 -0.02 -0.01 -0.01 -0.11 0.10 0.07 0.07 -0.12 -0.01 18 1 0.09 0.01 0.08 -0.08 0.06 -0.07 0.50 -0.13 0.03 19 1 -0.15 0.02 -0.17 -0.09 0.25 0.12 0.13 0.14 0.11 22 23 24 A A A Frequencies -- 893.2384 897.8311 945.4815 Red. masses -- 4.4863 1.5961 1.5380 Frc consts -- 2.1090 0.7581 0.8101 IR Inten -- 84.3989 15.8465 6.2930 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.01 0.04 -0.01 0.08 0.03 -0.02 0.02 2 6 0.04 0.06 0.05 -0.03 0.00 -0.06 0.02 0.00 -0.01 3 1 -0.02 -0.13 -0.33 0.31 -0.04 0.53 -0.08 0.09 -0.02 4 6 0.06 -0.12 0.03 -0.04 -0.04 -0.11 -0.02 0.10 0.03 5 6 0.06 0.09 -0.07 0.04 0.00 0.07 -0.03 -0.04 0.05 6 6 0.01 0.00 -0.07 0.04 0.00 0.06 -0.04 -0.02 0.00 7 6 0.04 -0.01 0.00 -0.03 0.00 -0.07 -0.03 0.02 -0.01 8 1 0.25 0.07 0.09 -0.22 0.00 -0.42 -0.10 -0.04 -0.12 9 1 0.21 -0.10 0.25 -0.16 0.01 -0.33 0.00 0.03 0.11 10 1 0.08 0.06 -0.08 0.20 0.03 0.33 -0.02 -0.06 0.18 11 8 -0.19 -0.09 0.06 -0.04 -0.02 0.01 -0.01 -0.01 0.00 12 8 0.10 0.29 -0.03 0.02 0.05 -0.01 0.01 0.02 0.00 13 16 0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 14 6 -0.10 -0.08 0.04 -0.02 0.01 0.00 0.05 -0.11 -0.05 15 1 -0.03 -0.09 0.35 0.10 -0.02 0.02 -0.42 0.05 0.18 16 1 0.14 -0.12 0.31 -0.15 -0.06 -0.06 0.46 0.40 -0.05 17 6 -0.07 0.11 0.02 0.00 0.03 0.00 0.06 0.04 -0.06 18 1 0.05 0.18 0.30 -0.03 0.06 0.10 -0.24 0.12 0.20 19 1 0.05 0.10 0.16 0.08 -0.04 0.08 0.17 -0.38 0.02 25 26 27 A A A Frequencies -- 955.6491 962.5798 985.6923 Red. masses -- 1.5447 1.5123 1.6817 Frc consts -- 0.8312 0.8256 0.9627 IR Inten -- 3.0121 1.4643 3.7762 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 0.02 2 6 -0.03 -0.01 -0.01 0.03 0.01 0.04 -0.01 0.00 -0.02 3 1 0.04 0.08 0.23 0.20 -0.02 0.32 0.18 0.01 0.38 4 6 -0.04 0.08 -0.03 -0.03 -0.02 -0.07 -0.05 0.01 -0.09 5 6 0.03 0.08 -0.07 -0.09 -0.04 -0.10 0.04 0.01 0.07 6 6 0.03 -0.02 0.05 0.02 0.00 0.07 -0.06 0.00 -0.12 7 6 0.00 -0.02 0.01 0.03 0.02 0.07 0.07 0.00 0.14 8 1 0.21 0.06 0.16 0.23 -0.03 0.55 -0.13 0.01 -0.27 9 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 0.23 -0.02 0.43 10 1 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 -0.30 -0.01 -0.57 11 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 12 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 0.01 0.00 13 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 0.02 -0.08 -0.03 0.00 0.01 0.00 0.01 -0.01 0.00 15 1 -0.31 0.04 0.12 0.04 -0.01 0.00 -0.06 0.01 -0.02 16 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 -0.01 0.05 -0.07 17 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 -0.01 -0.01 0.01 18 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 0.04 -0.01 -0.01 19 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 -0.01 0.05 0.02 28 29 30 A A A Frequencies -- 1040.4970 1058.0706 1106.3789 Red. masses -- 1.3833 1.2670 1.7928 Frc consts -- 0.8824 0.8357 1.2929 IR Inten -- 122.5326 19.9199 4.0098 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.04 0.00 0.00 -0.01 0.01 -0.04 -0.01 2 6 0.00 0.00 0.00 0.01 0.00 0.04 0.02 0.03 -0.01 3 1 -0.07 0.02 -0.07 -0.01 0.00 0.01 0.53 -0.07 -0.28 4 6 0.01 0.01 0.02 0.00 0.00 0.00 0.03 0.06 -0.01 5 6 -0.01 -0.01 0.01 0.01 0.02 -0.01 0.01 -0.06 0.00 6 6 0.00 0.01 0.00 0.01 0.00 0.00 -0.10 -0.13 0.05 7 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 0.16 0.02 8 1 -0.04 -0.01 -0.01 0.03 0.01 0.02 0.49 -0.18 -0.27 9 1 -0.01 0.02 0.00 0.01 -0.04 -0.02 -0.04 -0.34 0.02 10 1 -0.01 -0.02 0.03 0.00 -0.01 0.00 0.07 0.29 -0.03 11 8 -0.07 -0.03 0.02 0.04 0.02 -0.01 0.01 0.00 0.00 12 8 0.03 0.05 0.01 -0.02 -0.03 -0.02 0.00 0.00 0.00 13 16 0.03 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 14 6 0.08 -0.01 0.09 0.02 -0.01 0.03 0.00 0.02 0.01 15 1 -0.31 0.08 -0.54 -0.11 0.02 -0.13 0.05 0.00 -0.05 16 1 -0.43 0.20 -0.55 -0.11 0.06 -0.15 -0.06 -0.02 -0.02 17 6 0.01 -0.02 0.01 -0.08 -0.01 -0.09 -0.01 -0.01 0.01 18 1 -0.06 -0.04 -0.11 0.38 0.10 0.47 0.05 -0.02 -0.02 19 1 -0.07 -0.02 -0.10 0.43 0.16 0.56 -0.02 0.05 0.01 31 32 33 A A A Frequencies -- 1166.9244 1178.4842 1194.4466 Red. masses -- 1.3702 11.5159 1.0587 Frc consts -- 1.0993 9.4231 0.8899 IR Inten -- 12.0214 266.8382 1.8227 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 0.02 0.01 -0.02 -0.01 0.01 -0.04 -0.01 2 6 0.05 0.06 -0.04 0.00 -0.04 -0.01 0.03 0.03 -0.01 3 1 -0.29 0.02 0.15 0.11 -0.02 -0.07 0.24 -0.08 -0.12 4 6 -0.01 -0.07 0.00 0.00 0.01 0.00 -0.02 0.00 0.01 5 6 -0.01 -0.07 0.01 0.00 0.04 0.00 -0.01 0.01 0.01 6 6 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 8 1 0.28 -0.13 -0.15 -0.18 0.07 0.10 0.27 -0.05 -0.14 9 1 -0.13 0.53 0.07 0.05 -0.21 -0.03 -0.15 0.63 0.08 10 1 0.34 0.45 -0.17 -0.13 -0.19 0.07 -0.36 -0.48 0.18 11 8 0.02 0.01 -0.01 0.47 0.18 -0.16 0.00 0.00 0.00 12 8 0.00 0.01 0.00 0.11 0.30 0.01 0.00 0.00 0.00 13 16 -0.01 -0.01 0.00 -0.29 -0.24 0.07 0.00 0.00 0.00 14 6 -0.01 -0.05 0.00 0.01 0.00 0.04 0.00 0.01 0.00 15 1 -0.18 0.01 0.07 0.03 -0.01 -0.25 0.02 -0.01 0.00 16 1 0.04 0.05 -0.01 -0.11 0.12 -0.20 -0.03 -0.03 0.01 17 6 0.00 -0.05 0.01 0.04 0.05 0.06 -0.01 0.00 0.00 18 1 0.16 -0.07 -0.08 -0.18 0.02 -0.14 0.03 0.00 -0.01 19 1 -0.02 0.05 -0.01 -0.19 -0.09 -0.24 0.00 0.04 0.01 34 35 36 A A A Frequencies -- 1271.4456 1301.9368 1322.5570 Red. masses -- 1.3233 1.1477 1.2028 Frc consts -- 1.2604 1.1462 1.2395 IR Inten -- 1.0053 27.1073 23.0553 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.10 0.03 0.05 0.03 -0.02 0.03 -0.06 -0.02 2 6 0.06 0.07 -0.04 0.03 0.04 -0.02 0.04 -0.03 -0.02 3 1 0.60 -0.19 -0.30 -0.06 0.01 0.03 -0.07 0.05 0.04 4 6 -0.01 -0.03 0.01 0.03 -0.02 -0.01 -0.02 0.04 0.01 5 6 0.00 -0.03 0.00 -0.03 -0.03 0.02 0.04 0.00 -0.02 6 6 -0.01 -0.02 0.00 -0.01 0.00 0.01 -0.01 -0.06 0.01 7 6 -0.01 -0.03 0.00 0.00 0.04 0.00 -0.02 0.02 0.01 8 1 -0.57 0.11 0.29 -0.12 0.00 0.06 -0.21 0.05 0.11 9 1 -0.03 0.08 0.02 0.02 -0.16 -0.01 -0.08 0.23 0.04 10 1 0.05 0.05 -0.03 -0.13 -0.15 0.06 0.08 0.14 -0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.03 0.00 0.03 0.00 -0.01 0.02 0.02 0.00 15 1 -0.05 -0.01 0.00 -0.57 0.16 0.36 -0.10 0.04 0.07 16 1 0.11 0.13 -0.01 -0.33 -0.51 0.10 -0.11 -0.16 0.02 17 6 -0.01 -0.03 0.01 0.00 -0.01 0.01 0.01 -0.01 -0.01 18 1 0.10 -0.04 -0.03 0.15 -0.04 -0.09 -0.52 0.14 0.33 19 1 -0.01 0.08 0.01 0.01 -0.09 -0.01 -0.12 0.61 -0.01 37 38 39 A A A Frequencies -- 1359.6928 1382.1715 1448.1499 Red. masses -- 1.9057 1.9551 6.5214 Frc consts -- 2.0758 2.2006 8.0578 IR Inten -- 7.1992 14.5751 16.7003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.09 0.03 -0.04 0.09 0.02 -0.11 0.35 0.06 2 6 0.08 0.06 -0.05 -0.07 -0.07 0.03 -0.25 -0.28 0.12 3 1 -0.21 0.01 0.11 0.45 -0.13 -0.22 -0.07 -0.02 0.04 4 6 0.08 -0.09 -0.04 -0.06 0.01 0.03 0.18 -0.15 -0.09 5 6 -0.10 -0.06 0.05 -0.05 0.02 0.03 0.22 0.06 -0.12 6 6 -0.03 0.07 0.01 0.04 0.14 -0.02 -0.07 -0.18 0.03 7 6 0.04 0.07 -0.02 -0.01 -0.14 0.01 0.00 0.19 0.00 8 1 0.13 -0.09 -0.06 0.48 -0.10 -0.25 -0.02 0.05 0.02 9 1 0.08 -0.42 -0.04 0.09 -0.15 -0.05 -0.15 0.39 0.08 10 1 -0.28 -0.36 0.14 0.14 0.09 -0.07 -0.29 -0.25 0.14 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 -0.06 -0.04 0.02 0.08 0.02 -0.04 0.05 -0.02 -0.03 15 1 0.11 -0.07 -0.09 -0.24 0.10 0.15 -0.22 0.09 0.10 16 1 0.13 0.23 -0.02 -0.04 -0.17 0.03 0.06 0.04 0.00 17 6 0.04 -0.07 -0.01 0.06 -0.05 -0.03 0.05 0.01 -0.02 18 1 -0.27 0.03 0.20 -0.29 0.03 0.17 -0.22 0.02 0.09 19 1 -0.06 0.45 -0.02 0.01 0.20 -0.02 0.02 -0.12 -0.02 40 41 42 A A A Frequencies -- 1572.5324 1650.9604 1658.6976 Red. masses -- 8.3313 9.6257 9.8555 Frc consts -- 12.1385 15.4581 15.9757 IR Inten -- 140.3789 98.6140 18.1997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 -0.25 0.13 0.44 0.10 -0.19 0.21 0.05 -0.09 2 6 -0.24 0.39 0.09 -0.37 0.26 0.15 0.06 -0.09 -0.02 3 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 0.09 0.16 -0.04 4 6 0.17 0.03 -0.08 -0.03 0.02 0.01 0.32 0.13 -0.16 5 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 0.25 -0.26 -0.13 6 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 -0.20 0.37 0.10 7 6 -0.10 -0.04 0.05 -0.04 0.00 0.02 -0.35 -0.24 0.17 8 1 -0.22 0.01 0.10 -0.07 0.08 0.02 0.01 -0.18 0.00 9 1 -0.07 0.08 0.03 0.06 0.09 -0.03 -0.17 0.10 0.09 10 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 -0.19 0.03 0.10 11 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 13 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 14 6 0.20 0.14 -0.14 -0.32 -0.12 0.14 -0.18 -0.06 0.08 15 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 -0.09 -0.03 16 1 0.15 -0.18 0.13 -0.15 0.14 0.05 -0.10 0.07 0.04 17 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 -0.08 0.08 0.03 18 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 0.05 -0.02 19 1 0.22 0.06 0.05 0.19 0.07 -0.08 -0.06 -0.02 0.03 43 44 45 A A A Frequencies -- 1734.2268 2707.7399 2709.9144 Red. masses -- 9.6142 1.0962 1.0939 Frc consts -- 17.0363 4.7355 4.7331 IR Inten -- 48.7621 34.8113 63.6099 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.04 0.18 0.02 0.00 0.01 0.00 -0.01 -0.05 0.01 4 6 0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.36 -0.14 0.18 0.00 0.00 0.00 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 0.09 0.25 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 10 1 0.02 0.27 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 0.01 -0.01 0.00 0.01 0.01 0.03 -0.07 -0.04 15 1 0.00 0.02 0.00 -0.02 -0.07 0.00 0.16 0.52 -0.03 16 1 0.02 0.01 0.01 0.07 -0.06 -0.07 -0.49 0.40 0.53 17 6 -0.01 0.02 0.01 0.05 0.05 -0.05 0.01 0.01 -0.01 18 1 0.01 0.02 0.00 -0.03 -0.59 0.14 0.00 -0.09 0.02 19 1 -0.01 0.01 -0.01 -0.59 -0.08 0.49 -0.08 -0.01 0.07 46 47 48 A A A Frequencies -- 2743.9015 2746.8404 2756.4992 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7558 4.7993 IR Inten -- 62.5228 50.1944 71.7494 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.07 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 4 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 5 6 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 7 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 8 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 9 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 10 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 15 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 16 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 19 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 49 50 51 A A A Frequencies -- 2761.2103 2765.5660 2775.9887 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7462 4.8426 4.7895 IR Inten -- 225.0826 209.6054 111.9124 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 0.04 0.17 -0.02 4 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 6 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 0.01 0.00 0.00 7 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.01 0.00 8 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 -0.01 -0.08 0.01 9 1 -0.18 -0.05 0.09 0.65 0.19 -0.33 -0.11 -0.03 0.05 10 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 -0.08 0.08 0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.04 -0.04 0.03 15 1 0.03 0.11 0.00 0.06 0.23 0.00 0.19 0.76 -0.01 16 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 0.29 -0.28 -0.33 17 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 18 1 0.07 0.70 -0.19 0.02 0.21 -0.06 -0.02 -0.17 0.05 19 1 -0.44 -0.10 0.37 -0.13 -0.03 0.11 0.10 0.02 -0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.271462612.433913048.99785 X 0.99981 -0.00228 -0.01922 Y 0.00237 0.99999 0.00491 Z 0.01921 -0.00496 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 0.03315 0.02841 Rotational constants (GHZ): 2.01137 0.69083 0.59191 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.4 (Joules/Mol) 82.76777 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.17 138.18 155.12 227.87 314.08 (Kelvin) 344.33 419.89 437.33 500.81 603.80 628.16 644.99 704.16 803.15 1018.24 1025.47 1075.44 1170.85 1183.23 1230.80 1285.17 1291.78 1360.34 1374.96 1384.94 1418.19 1497.04 1522.33 1591.83 1678.94 1695.57 1718.54 1829.32 1873.19 1902.86 1956.29 1988.63 2083.56 2262.52 2375.36 2386.49 2495.16 3895.83 3898.96 3947.86 3952.09 3965.98 3972.76 3979.03 3994.02 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= 0.095806 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139342 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 99.475 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.261 27.862 Vibration 1 0.598 1.970 4.265 Vibration 2 0.603 1.952 3.533 Vibration 3 0.606 1.943 3.308 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.390 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.855741D-44 -44.067658 -101.469532 Total V=0 0.399456D+17 16.601469 38.226296 Vib (Bot) 0.104452D-57 -57.981082 -133.506374 Vib (Bot) 1 0.311964D+01 0.494104 1.137717 Vib (Bot) 2 0.213850D+01 0.330110 0.760105 Vib (Bot) 3 0.190050D+01 0.278868 0.642118 Vib (Bot) 4 0.127712D+01 0.106231 0.244605 Vib (Bot) 5 0.906771D+00 -0.042502 -0.097866 Vib (Bot) 6 0.819560D+00 -0.086419 -0.198987 Vib (Bot) 7 0.654618D+00 -0.184012 -0.423703 Vib (Bot) 8 0.624256D+00 -0.204637 -0.471195 Vib (Bot) 9 0.530706D+00 -0.275146 -0.633547 Vib (Bot) 10 0.418518D+00 -0.378286 -0.871036 Vib (Bot) 11 0.397027D+00 -0.401180 -0.923750 Vib (Bot) 12 0.383065D+00 -0.416727 -0.959550 Vib (Bot) 13 0.338953D+00 -0.469861 -1.081894 Vib (Bot) 14 0.278909D+00 -0.554538 -1.276871 Vib (V=0) 0.487580D+03 2.688046 6.189454 Vib (V=0) 1 0.365945D+01 0.563416 1.297314 Vib (V=0) 2 0.269618D+01 0.430748 0.991834 Vib (V=0) 3 0.246517D+01 0.391847 0.902262 Vib (V=0) 4 0.187151D+01 0.272191 0.626743 Vib (V=0) 5 0.153549D+01 0.186246 0.428848 Vib (V=0) 6 0.146004D+01 0.164365 0.378465 Vib (V=0) 7 0.132373D+01 0.121798 0.280451 Vib (V=0) 8 0.129981D+01 0.113880 0.262218 Vib (V=0) 9 0.122914D+01 0.089602 0.206317 Vib (V=0) 10 0.115204D+01 0.061468 0.141535 Vib (V=0) 11 0.113846D+01 0.056318 0.129676 Vib (V=0) 12 0.112987D+01 0.053029 0.122105 Vib (V=0) 13 0.110406D+01 0.042993 0.098995 Vib (V=0) 14 0.107253D+01 0.030409 0.070020 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956995D+06 5.980910 13.771553 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014222 -0.000006361 -0.000019957 2 6 -0.000014402 -0.000007865 0.000014513 3 1 0.000000296 -0.000000262 -0.000000111 4 6 -0.000001045 0.000001308 -0.000001564 5 6 0.000002921 0.000002166 -0.000002324 6 6 -0.000000706 -0.000000362 -0.000000416 7 6 0.000000451 -0.000000215 0.000000613 8 1 -0.000000095 -0.000000012 -0.000000322 9 1 0.000000072 0.000000054 0.000000334 10 1 -0.000000080 0.000000063 -0.000000170 11 8 0.000000131 0.000001576 -0.000003179 12 8 -0.000020999 -0.000012500 -0.000002730 13 16 -0.000025209 0.000024312 0.000049432 14 6 0.000011061 0.000002220 -0.000001018 15 1 0.000006160 -0.000007734 -0.000008354 16 1 0.000006143 0.000000954 -0.000011018 17 6 0.000035140 0.000006093 -0.000026754 18 1 -0.000009673 -0.000003990 0.000005085 19 1 -0.000004390 0.000000554 0.000007940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049432 RMS 0.000011918 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000153527 RMS 0.000028588 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 --- -0.04943 0.00560 0.00718 0.00865 0.01095 Eigenvalues --- 0.01711 0.01973 0.02252 0.02277 0.02339 Eigenvalues --- 0.02620 0.02789 0.03048 0.03307 0.04260 Eigenvalues --- 0.04720 0.06361 0.07157 0.08027 0.08477 Eigenvalues --- 0.10302 0.10760 0.10943 0.11130 0.11242 Eigenvalues --- 0.11377 0.14279 0.14805 0.14990 0.16466 Eigenvalues --- 0.20330 0.24759 0.26093 0.26240 0.26409 Eigenvalues --- 0.26898 0.27405 0.27553 0.27992 0.28045 Eigenvalues --- 0.31104 0.40354 0.41659 0.43513 0.45665 Eigenvalues --- 0.49728 0.64041 0.64503 0.67268 0.71101 Eigenvalues --- 0.96816 Eigenvectors required to have negative eigenvalues: R15 D10 D12 D19 R14 1 -0.74571 -0.32279 -0.27503 0.20999 0.16827 D22 A20 R3 R1 R5 1 0.16610 -0.15408 0.12924 -0.11391 0.11312 Angle between quadratic step and forces= 86.71 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036507 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75775 -0.00001 0.00000 0.00010 0.00010 2.75785 R2 2.76106 0.00000 0.00000 0.00004 0.00004 2.76110 R3 2.59246 0.00001 0.00000 -0.00006 -0.00006 2.59240 R4 2.75651 0.00000 0.00000 0.00006 0.00006 2.75657 R5 2.59004 -0.00002 0.00000 -0.00011 -0.00011 2.58993 R6 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R7 2.55920 0.00000 0.00000 -0.00002 -0.00002 2.55917 R8 2.55904 0.00000 0.00000 -0.00003 -0.00003 2.55901 R9 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R10 2.73630 0.00000 0.00000 0.00003 0.00003 2.73633 R11 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 R14 2.74763 0.00001 0.00000 -0.00010 -0.00010 2.74753 R15 3.92469 -0.00006 0.00000 0.00133 0.00133 3.92602 R16 2.04581 -0.00001 0.00000 -0.00001 -0.00001 2.04580 R17 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R18 2.04804 0.00000 0.00000 0.00000 0.00000 2.04805 R19 2.04832 0.00000 0.00000 -0.00002 -0.00002 2.04830 A1 2.05099 0.00000 0.00000 -0.00001 -0.00001 2.05097 A2 2.12244 -0.00001 0.00000 0.00008 0.00008 2.12252 A3 2.10308 0.00001 0.00000 -0.00005 -0.00005 2.10303 A4 2.06229 0.00001 0.00000 -0.00004 -0.00004 2.06225 A5 2.11012 -0.00005 0.00000 0.00004 0.00004 2.11016 A6 2.10300 0.00004 0.00000 -0.00001 -0.00001 2.10299 A7 2.04209 0.00000 0.00000 -0.00002 -0.00002 2.04207 A8 2.12247 0.00000 0.00000 0.00002 0.00002 2.12249 A9 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A10 2.12384 -0.00001 0.00000 0.00003 0.00003 2.12387 A11 2.04205 0.00000 0.00000 -0.00003 -0.00003 2.04202 A12 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A13 2.09759 0.00000 0.00000 0.00001 0.00001 2.09759 A14 2.12716 0.00000 0.00000 0.00001 0.00001 2.12717 A15 2.05844 0.00000 0.00000 -0.00001 -0.00001 2.05843 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 A18 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A19 2.12850 -0.00015 0.00000 -0.00027 -0.00027 2.12823 A20 2.24687 0.00001 0.00000 0.00010 0.00010 2.24697 A21 2.12632 0.00000 0.00000 0.00006 0.00006 2.12638 A22 2.14657 0.00001 0.00000 0.00007 0.00007 2.14664 A23 1.94795 0.00000 0.00000 0.00002 0.00002 1.94797 A24 1.67337 -0.00012 0.00000 -0.00032 -0.00032 1.67305 A25 2.13124 0.00001 0.00000 -0.00003 -0.00003 2.13122 A26 2.16432 0.00000 0.00000 0.00006 0.00006 2.16438 A27 1.72849 0.00009 0.00000 0.00054 0.00054 1.72903 A28 1.43321 0.00001 0.00000 -0.00032 -0.00032 1.43289 A29 1.97824 0.00000 0.00000 -0.00001 -0.00001 1.97823 D1 0.01425 0.00001 0.00000 -0.00018 -0.00018 0.01407 D2 3.02279 0.00000 0.00000 -0.00030 -0.00030 3.02249 D3 -3.00392 0.00003 0.00000 -0.00034 -0.00034 -3.00426 D4 0.00462 0.00001 0.00000 -0.00046 -0.00046 0.00415 D5 3.13199 0.00000 0.00000 0.00011 0.00011 3.13211 D6 0.00993 0.00000 0.00000 0.00012 0.00012 0.01004 D7 -0.13158 -0.00001 0.00000 0.00028 0.00028 -0.13130 D8 3.02954 -0.00002 0.00000 0.00029 0.00029 3.02983 D9 3.04823 -0.00002 0.00000 0.00007 0.00007 3.04830 D10 -0.49678 0.00000 0.00000 0.00055 0.00055 -0.49622 D11 0.03369 0.00000 0.00000 -0.00010 -0.00010 0.03359 D12 2.77187 0.00002 0.00000 0.00038 0.00038 2.77225 D13 -0.02967 -0.00001 0.00000 0.00013 0.00013 -0.02953 D14 3.12312 -0.00001 0.00000 0.00010 0.00010 3.12322 D15 -3.03877 0.00001 0.00000 0.00025 0.00025 -3.03852 D16 0.11401 0.00001 0.00000 0.00022 0.00022 0.11423 D17 -1.07909 0.00008 0.00000 0.00021 0.00021 -1.07889 D18 -2.90358 0.00004 0.00000 -0.00023 -0.00023 -2.90380 D19 0.39467 0.00001 0.00000 -0.00039 -0.00039 0.39428 D20 1.92635 0.00006 0.00000 0.00008 0.00008 1.92643 D21 0.10187 0.00002 0.00000 -0.00035 -0.00035 0.10151 D22 -2.88307 -0.00001 0.00000 -0.00052 -0.00052 -2.88359 D23 -0.02013 -0.00001 0.00000 0.00000 0.00000 -0.02013 D24 3.12233 0.00000 0.00000 0.00000 0.00000 3.12234 D25 -3.14134 -0.00001 0.00000 0.00001 0.00001 -3.14134 D26 0.00112 0.00000 0.00000 0.00001 0.00001 0.00113 D27 0.02044 0.00001 0.00000 -0.00001 -0.00001 0.02043 D28 -3.12316 0.00000 0.00000 -0.00003 -0.00003 -3.12319 D29 -3.13282 0.00000 0.00000 0.00002 0.00002 -3.13280 D30 0.00676 0.00000 0.00000 0.00001 0.00001 0.00677 D31 0.00490 0.00000 0.00000 -0.00006 -0.00006 0.00484 D32 -3.13753 0.00000 0.00000 -0.00006 -0.00006 -3.13759 D33 -3.13476 0.00001 0.00000 -0.00005 -0.00005 -3.13481 D34 0.00599 0.00000 0.00000 -0.00005 -0.00005 0.00595 D35 1.82055 0.00001 0.00000 -0.00014 -0.00014 1.82042 D36 0.98797 0.00001 0.00000 0.00048 0.00048 0.98845 D37 -3.13310 0.00000 0.00000 0.00049 0.00049 -3.13261 D38 -1.16921 0.00000 0.00000 0.00040 0.00040 -1.16881 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001337 0.001800 YES RMS Displacement 0.000365 0.001200 YES Predicted change in Energy=-1.693749D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4593 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4611 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3719 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3706 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0893 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3543 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0906 -DE/DX = 0.0 ! ! R10 R(6,7) 1.448 -DE/DX = 0.0 ! ! R11 R(6,9) 1.0877 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0902 -DE/DX = 0.0 ! ! R13 R(11,13) 1.4279 -DE/DX = 0.0 ! ! R14 R(12,13) 1.454 -DE/DX = 0.0 ! ! R15 R(12,17) 2.0769 -DE/DX = -0.0001 ! ! R16 R(14,15) 1.0826 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0851 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0838 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0839 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.5128 -DE/DX = 0.0 ! ! A2 A(2,1,14) 121.6069 -DE/DX = 0.0 ! ! A3 A(4,1,14) 120.4974 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.1602 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.901 -DE/DX = -0.0001 ! ! A6 A(5,2,17) 120.4932 -DE/DX = 0.0 ! ! A7 A(1,4,3) 117.0032 -DE/DX = 0.0 ! ! A8 A(1,4,7) 121.6084 -DE/DX = 0.0 ! ! A9 A(3,4,7) 121.3787 -DE/DX = 0.0 ! ! A10 A(2,5,6) 121.6871 -DE/DX = 0.0 ! ! A11 A(2,5,8) 117.0006 -DE/DX = 0.0 ! ! A12 A(6,5,8) 121.3091 -DE/DX = 0.0 ! ! A13 A(5,6,7) 120.1828 -DE/DX = 0.0 ! ! A14 A(5,6,9) 121.8772 -DE/DX = 0.0 ! ! A15 A(7,6,9) 117.9399 -DE/DX = 0.0 ! ! A16 A(4,7,6) 120.8244 -DE/DX = 0.0 ! ! A17 A(4,7,10) 121.5291 -DE/DX = 0.0 ! ! A18 A(6,7,10) 117.6466 -DE/DX = 0.0 ! ! A19 A(13,12,17) 121.9542 -DE/DX = -0.0002 ! ! A20 A(11,13,12) 128.7361 -DE/DX = 0.0 ! ! A21 A(1,14,15) 121.8292 -DE/DX = 0.0 ! ! A22 A(1,14,16) 122.9894 -DE/DX = 0.0 ! ! A23 A(15,14,16) 111.6095 -DE/DX = 0.0 ! ! A24 A(2,17,12) 95.8768 -DE/DX = -0.0001 ! ! A25 A(2,17,18) 122.1111 -DE/DX = 0.0 ! ! A26 A(2,17,19) 124.0064 -DE/DX = 0.0 ! ! A27 A(12,17,18) 99.0349 -DE/DX = 0.0001 ! ! A28 A(12,17,19) 82.1168 -DE/DX = 0.0 ! ! A29 A(18,17,19) 113.3448 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 0.8165 -DE/DX = 0.0 ! ! D2 D(4,1,2,17) 173.1932 -DE/DX = 0.0 ! ! D3 D(14,1,2,5) -172.1121 -DE/DX = 0.0 ! ! D4 D(14,1,2,17) 0.2645 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 179.4501 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) 0.5689 -DE/DX = 0.0 ! ! D7 D(14,1,4,3) -7.5389 -DE/DX = 0.0 ! ! D8 D(14,1,4,7) 173.5799 -DE/DX = 0.0 ! ! D9 D(2,1,14,15) 174.6506 -DE/DX = 0.0 ! ! D10 D(2,1,14,16) -28.4634 -DE/DX = 0.0 ! ! D11 D(4,1,14,15) 1.9303 -DE/DX = 0.0 ! ! D12 D(4,1,14,16) 158.8164 -DE/DX = 0.0 ! ! D13 D(1,2,5,6) -1.6998 -DE/DX = 0.0 ! ! D14 D(1,2,5,8) 178.9414 -DE/DX = 0.0 ! ! D15 D(17,2,5,6) -174.1088 -DE/DX = 0.0 ! ! D16 D(17,2,5,8) 6.5324 -DE/DX = 0.0 ! ! D17 D(1,2,17,12) -61.8275 -DE/DX = 0.0001 ! ! D18 D(1,2,17,18) -166.3627 -DE/DX = 0.0 ! ! D19 D(1,2,17,19) 22.613 -DE/DX = 0.0 ! ! D20 D(5,2,17,12) 110.3717 -DE/DX = 0.0001 ! ! D21 D(5,2,17,18) 5.8365 -DE/DX = 0.0 ! ! D22 D(5,2,17,19) -165.1879 -DE/DX = 0.0 ! ! D23 D(1,4,7,6) -1.1534 -DE/DX = 0.0 ! ! D24 D(1,4,7,10) 178.8966 -DE/DX = 0.0 ! ! D25 D(3,4,7,6) -179.9858 -DE/DX = 0.0 ! ! D26 D(3,4,7,10) 0.0642 -DE/DX = 0.0 ! ! D27 D(2,5,6,7) 1.1712 -DE/DX = 0.0 ! ! D28 D(2,5,6,9) -178.9439 -DE/DX = 0.0 ! ! D29 D(8,5,6,7) -179.4974 -DE/DX = 0.0 ! ! D30 D(8,5,6,9) 0.3874 -DE/DX = 0.0 ! ! D31 D(5,6,7,4) 0.2807 -DE/DX = 0.0 ! ! D32 D(5,6,7,10) -179.7674 -DE/DX = 0.0 ! ! D33 D(9,6,7,4) -179.6086 -DE/DX = 0.0 ! ! D34 D(9,6,7,10) 0.3433 -DE/DX = 0.0 ! ! D35 D(17,12,13,11) 104.3101 -DE/DX = 0.0 ! ! D36 D(13,12,17,2) 56.6067 -DE/DX = 0.0 ! ! D37 D(13,12,17,18) -179.5135 -DE/DX = 0.0 ! ! 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THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 14:25:38 2017.