Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7108. 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 10-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercis e 3\exo guess TS PM6.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; ---------------- exo guess TS PM6 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.74793 -1.09285 -0.46923 C -1.6062 -1.54837 0.10103 C -0.60187 -0.63391 0.63764 C -0.86473 0.79344 0.5264 C -2.09407 1.22065 -0.12568 C -3.00082 0.32619 -0.58972 H -3.50497 -1.7769 -0.85292 H -1.40643 -2.61466 0.19656 H -2.26213 2.29445 -0.21522 H -3.92903 0.64165 -1.0602 C 0.0984 1.71437 0.8737 H 0.88833 1.51539 1.59001 H 0.01352 2.76083 0.60178 C 0.60191 -1.11119 1.0933 H 1.23405 -0.56488 1.78275 H 0.83977 -2.16579 1.08211 O 1.44691 1.19551 -0.50916 S 1.98787 -0.15501 -0.61692 O 3.25469 -0.64799 -0.18318 Add virtual bond connecting atoms O17 and C11 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3551 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4464 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4604 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.089 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4556 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.3728 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4557 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3771 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3556 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0847 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0845 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.0 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0832 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0812 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4588 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4269 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8077 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.4878 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.7045 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5713 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3729 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0455 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4993 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.4843 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 121.6437 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.3277 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.6775 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4884 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6411 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.1221 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.2327 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1246 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 118.0276 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.8477 calculate D2E/DX2 analytically ! ! A19 A(4,11,12) 123.5853 calculate D2E/DX2 analytically ! ! A20 A(4,11,13) 121.8233 calculate D2E/DX2 analytically ! ! A21 A(4,11,17) 97.1052 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 113.5506 calculate D2E/DX2 analytically ! ! A23 A(12,11,17) 85.2962 calculate D2E/DX2 analytically ! ! A24 A(13,11,17) 97.4543 calculate D2E/DX2 analytically ! ! A25 A(3,14,15) 123.2062 calculate D2E/DX2 analytically ! ! A26 A(3,14,16) 121.9121 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 111.7245 calculate D2E/DX2 analytically ! ! A28 A(11,17,18) 122.7703 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 128.8011 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.2003 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9943 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -178.8661 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0722 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2438 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.6469 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.8201 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.2892 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5975 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -173.7041 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.4413 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,14) 7.4521 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8869 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -172.7636 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) 172.1347 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,11) 0.258 calculate D2E/DX2 analytically ! ! D17 D(2,3,14,15) -158.9967 calculate D2E/DX2 analytically ! ! D18 D(2,3,14,16) -0.7551 calculate D2E/DX2 analytically ! ! D19 D(4,3,14,15) 28.1873 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,16) -173.5712 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.8561 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -178.8664 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 173.7487 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,9) -6.9738 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,12) -25.9803 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,13) 166.4475 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,17) 63.0783 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,12) 162.3188 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,13) -5.2533 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,17) -108.6225 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.3091 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 178.8045 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.443 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.4434 calculate D2E/DX2 analytically ! ! D35 D(4,11,17,18) -57.7424 calculate D2E/DX2 analytically ! ! D36 D(12,11,17,18) 65.562 calculate D2E/DX2 analytically ! ! D37 D(13,11,17,18) 178.7382 calculate D2E/DX2 analytically ! ! D38 D(11,17,18,19) -102.2377 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 -2.747931 -1.092848 -0.469233 2 6 0 -1.606204 -1.548370 0.101031 3 6 0 -0.601874 -0.633913 0.637638 4 6 0 -0.864725 0.793439 0.526396 5 6 0 -2.094067 1.220645 -0.125684 6 6 0 -3.000817 0.326187 -0.589717 7 1 0 -3.504970 -1.776904 -0.852919 8 1 0 -1.406433 -2.614660 0.196555 9 1 0 -2.262129 2.294452 -0.215217 10 1 0 -3.929033 0.641653 -1.060198 11 6 0 0.098402 1.714373 0.873701 12 1 0 0.888328 1.515392 1.590007 13 1 0 0.013516 2.760825 0.601780 14 6 0 0.601912 -1.111186 1.093301 15 1 0 1.234051 -0.564881 1.782752 16 1 0 0.839771 -2.165791 1.082111 17 8 0 1.446907 1.195509 -0.509164 18 16 0 1.987872 -0.155012 -0.616918 19 8 0 3.254690 -0.647991 -0.183183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355080 0.000000 3 C 2.457915 1.460431 0.000000 4 C 2.845316 2.492949 1.455610 0.000000 5 C 2.428542 2.820790 2.499737 1.455677 0.000000 6 C 1.446419 2.436399 2.860615 2.454979 1.355573 7 H 1.090071 2.137185 3.457767 3.934472 3.391875 8 H 2.135135 1.089040 2.182940 3.466610 3.909763 9 H 3.431374 3.911206 3.472626 2.180772 1.090561 10 H 2.180077 3.397085 3.947113 3.454027 2.139077 11 C 4.217295 3.761408 2.461820 1.377082 2.459565 12 H 4.926029 4.222129 2.783383 2.173863 3.453281 13 H 4.860396 4.630702 3.450252 2.155829 2.709846 14 C 3.696390 2.459981 1.372778 2.469818 3.767182 15 H 4.605037 3.444196 2.164872 2.797914 4.231619 16 H 4.053330 2.706755 2.150011 3.459938 4.640487 17 O 4.778581 4.150024 2.976482 2.564700 3.561767 18 S 4.830029 3.921005 2.917198 3.216215 4.335432 19 O 6.025876 4.951742 3.942972 4.421629 5.666066 6 7 8 9 10 6 C 0.000000 7 H 2.178632 0.000000 8 H 3.436403 2.491403 0.000000 9 H 2.135410 4.304330 5.000115 0.000000 10 H 1.087408 2.464186 4.306566 2.494856 0.000000 11 C 3.697812 5.306083 4.632881 2.663520 4.594663 12 H 4.614201 6.009007 4.925948 3.713643 5.567223 13 H 4.053804 5.923418 5.574612 2.462427 4.774595 14 C 4.228268 4.593194 2.664214 4.638245 5.314082 15 H 4.935253 5.556445 3.699969 4.938718 6.016272 16 H 4.873918 4.772038 2.455835 5.585572 5.934031 17 O 4.532600 5.785715 4.812170 3.879566 5.432414 18 S 5.011917 5.732150 4.270002 4.921762 5.986730 19 O 6.343947 6.885927 5.073269 6.252543 7.351069 11 12 13 14 15 11 C 0.000000 12 H 1.084745 0.000000 13 H 1.084531 1.814660 0.000000 14 C 2.878460 2.688431 3.947185 0.000000 15 H 2.703899 2.117596 3.734263 1.083232 0.000000 16 H 3.955848 3.716372 5.018462 1.081154 1.791443 17 O 2.000000 2.195644 2.395625 2.933045 2.897785 18 S 3.047399 2.978215 3.726313 2.400001 2.548461 19 O 4.081657 3.663891 4.768795 2.980133 2.820424 16 17 18 19 16 H 0.000000 17 O 3.768170 0.000000 18 S 2.871945 1.458822 0.000000 19 O 3.120340 2.602467 1.426878 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.747931 -1.092848 -0.469233 2 6 0 -1.606204 -1.548370 0.101031 3 6 0 -0.601874 -0.633913 0.637638 4 6 0 -0.864725 0.793439 0.526396 5 6 0 -2.094067 1.220645 -0.125684 6 6 0 -3.000817 0.326187 -0.589717 7 1 0 -3.504970 -1.776904 -0.852919 8 1 0 -1.406433 -2.614660 0.196555 9 1 0 -2.262129 2.294452 -0.215217 10 1 0 -3.929033 0.641653 -1.060198 11 6 0 0.098402 1.714373 0.873701 12 1 0 0.888328 1.515392 1.590007 13 1 0 0.013516 2.760825 0.601780 14 6 0 0.601912 -1.111186 1.093301 15 1 0 1.234051 -0.564881 1.782752 16 1 0 0.839771 -2.165791 1.082111 17 8 0 1.446907 1.195509 -0.509164 18 16 0 1.987872 -0.155012 -0.616918 19 8 0 3.254690 -0.647991 -0.183183 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0170390 0.6904767 0.5923480 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 337.4687057420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.356312029663E-02 A.U. after 22 cycles NFock= 21 Conv=0.69D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=6.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=9.05D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.76D-06 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.50D-06 Max=2.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.13D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.66D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.48D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.19D-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 -- -1.17033 -1.10102 -1.08254 -1.01649 -0.99011 Alpha occ. eigenvalues -- -0.90384 -0.84757 -0.77478 -0.75077 -0.71702 Alpha occ. eigenvalues -- -0.63538 -0.61214 -0.59171 -0.56592 -0.54706 Alpha occ. eigenvalues -- -0.54127 -0.52932 -0.51816 -0.51249 -0.49644 Alpha occ. eigenvalues -- -0.48080 -0.45684 -0.44771 -0.43499 -0.42976 Alpha occ. eigenvalues -- -0.39916 -0.37749 -0.34516 -0.31020 Alpha virt. eigenvalues -- -0.03512 -0.01763 0.02043 0.03125 0.04161 Alpha virt. eigenvalues -- 0.08915 0.09991 0.14111 0.14242 0.15937 Alpha virt. eigenvalues -- 0.16802 0.18096 0.18655 0.19130 0.20448 Alpha virt. eigenvalues -- 0.20628 0.20947 0.21163 0.21441 0.22160 Alpha virt. eigenvalues -- 0.22343 0.22484 0.23729 0.27426 0.28387 Alpha virt. eigenvalues -- 0.28942 0.29539 0.32618 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.054971 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.260884 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.792606 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.163086 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.063943 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.226291 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859628 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.840024 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858425 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846021 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.066189 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855718 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853307 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.548378 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.823955 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824847 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.628067 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808796 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.624864 Mulliken charges: 1 1 C -0.054971 2 C -0.260884 3 C 0.207394 4 C -0.163086 5 C -0.063943 6 C -0.226291 7 H 0.140372 8 H 0.159976 9 H 0.141575 10 H 0.153979 11 C -0.066189 12 H 0.144282 13 H 0.146693 14 C -0.548378 15 H 0.176045 16 H 0.175153 17 O -0.628067 18 S 1.191204 19 O -0.624864 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.085401 2 C -0.100908 3 C 0.207394 4 C -0.163086 5 C 0.077632 6 C -0.072312 11 C 0.224786 14 C -0.197180 17 O -0.628067 18 S 1.191204 19 O -0.624864 APT charges: 1 1 C -0.054971 2 C -0.260884 3 C 0.207394 4 C -0.163086 5 C -0.063943 6 C -0.226291 7 H 0.140372 8 H 0.159976 9 H 0.141575 10 H 0.153979 11 C -0.066189 12 H 0.144282 13 H 0.146693 14 C -0.548378 15 H 0.176045 16 H 0.175153 17 O -0.628067 18 S 1.191204 19 O -0.624864 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.085401 2 C -0.100908 3 C 0.207394 4 C -0.163086 5 C 0.077632 6 C -0.072312 11 C 0.224786 14 C -0.197180 17 O -0.628067 18 S 1.191204 19 O -0.624864 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4810 Y= 0.7217 Z= -0.5288 Tot= 2.6374 N-N= 3.374687057420D+02 E-N=-6.034590152122D+02 KE=-3.431260400450D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 130.185 -15.571 106.971 17.163 -1.729 38.808 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 0.000005234 -0.000008815 -0.000000435 2 6 -0.000019607 -0.000015173 -0.000014141 3 6 0.000025607 0.000029513 0.000005621 4 6 0.000013385 -0.000026766 -0.000000526 5 6 -0.000026161 0.000000758 -0.000016723 6 6 0.000006890 0.000020600 0.000004946 7 1 -0.000002594 0.000000821 0.000001919 8 1 0.000002871 -0.000001070 0.000002527 9 1 0.000004736 -0.000002699 0.000000108 10 1 0.000001429 -0.000001271 0.000002174 11 6 0.000674143 -0.000244406 -0.000692451 12 1 0.000003243 -0.000002475 -0.000005859 13 1 0.000001820 -0.000003587 0.000000535 14 6 0.002723339 0.001922614 -0.003337593 15 1 -0.000003294 -0.000021411 -0.000012632 16 1 0.000004627 -0.000019209 -0.000004925 17 8 -0.000673349 0.000201171 0.000707017 18 16 -0.002750652 -0.001829255 0.003356280 19 8 0.000008331 0.000000660 0.000004157 ------------------------------------------------------------------- Cartesian Forces: Max 0.003356280 RMS 0.000902462 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 0.012881761 RMS 0.002584790 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 --- -0.08594 0.00709 0.00851 0.00910 0.01120 Eigenvalues --- 0.01638 0.01983 0.02269 0.02292 0.02450 Eigenvalues --- 0.02544 0.02797 0.03045 0.03271 0.04343 Eigenvalues --- 0.04959 0.06423 0.07047 0.07880 0.08456 Eigenvalues --- 0.10268 0.10711 0.10933 0.10965 0.11182 Eigenvalues --- 0.11215 0.14195 0.14848 0.15034 0.16483 Eigenvalues --- 0.19995 0.23617 0.25801 0.26251 0.26372 Eigenvalues --- 0.26653 0.27392 0.27501 0.27958 0.28060 Eigenvalues --- 0.29283 0.40562 0.41590 0.42430 0.45498 Eigenvalues --- 0.49587 0.61740 0.63725 0.66888 0.70733 Eigenvalues --- 0.85475 Eigenvectors required to have negative eigenvalues: R15 D19 D17 R18 D25 1 -0.71058 0.30478 0.25660 0.21684 -0.18406 A29 R7 R9 D28 D27 1 -0.16322 0.15906 0.14214 -0.13894 -0.13780 RFO step: Lambda0=1.076916088D-03 Lambda=-1.44495378D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02802978 RMS(Int)= 0.00040136 Iteration 2 RMS(Cart)= 0.00056927 RMS(Int)= 0.00017880 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00017880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56073 0.00035 0.00000 -0.00159 -0.00160 2.55913 R2 2.73334 0.00059 0.00000 0.00303 0.00303 2.73637 R3 2.05994 0.00000 0.00000 0.00018 0.00018 2.06011 R4 2.75981 -0.00019 0.00000 0.00130 0.00130 2.76111 R5 2.05799 0.00000 0.00000 0.00043 0.00043 2.05842 R6 2.75070 -0.00220 0.00000 0.00707 0.00707 2.75777 R7 2.59417 0.00062 0.00000 -0.00140 -0.00140 2.59277 R8 2.75083 -0.00032 0.00000 0.00610 0.00610 2.75693 R9 2.60231 -0.00232 0.00000 -0.01293 -0.01293 2.58937 R10 2.56166 0.00023 0.00000 -0.00277 -0.00277 2.55889 R11 2.06086 0.00000 0.00000 0.00016 0.00016 2.06102 R12 2.05490 0.00000 0.00000 0.00052 0.00052 2.05543 R13 2.04987 0.00000 0.00000 -0.00195 -0.00195 2.04792 R14 2.04947 0.00000 0.00000 -0.00179 -0.00179 2.04768 R15 3.77945 -0.00469 0.00000 0.14424 0.14424 3.92369 R16 2.04701 -0.00002 0.00000 0.00363 0.00363 2.05065 R17 2.04308 0.00002 0.00000 0.00268 0.00268 2.04577 R18 2.75677 0.00043 0.00000 -0.00977 -0.00977 2.74701 R19 2.69641 0.00001 0.00000 0.00221 0.00221 2.69862 A1 2.10849 0.00010 0.00000 0.00024 0.00023 2.10873 A2 2.12036 -0.00005 0.00000 0.00078 0.00079 2.12115 A3 2.05433 -0.00005 0.00000 -0.00102 -0.00102 2.05331 A4 2.12182 -0.00066 0.00000 0.00077 0.00077 2.12259 A5 2.11836 0.00035 0.00000 0.00008 0.00008 2.11843 A6 2.04283 0.00031 0.00000 -0.00084 -0.00084 2.04199 A7 2.05075 0.00034 0.00000 0.00025 0.00025 2.05100 A8 2.10285 0.00238 0.00000 -0.00015 -0.00016 2.10269 A9 2.12308 -0.00288 0.00000 -0.00040 -0.00040 2.12268 A10 2.06521 0.00112 0.00000 -0.00312 -0.00312 2.06208 A11 2.10622 -0.00622 0.00000 0.00425 0.00425 2.11047 A12 2.10292 0.00495 0.00000 -0.00041 -0.00042 2.10250 A13 2.12304 -0.00093 0.00000 0.00091 0.00092 2.12395 A14 2.04417 0.00046 0.00000 -0.00228 -0.00229 2.04188 A15 2.11591 0.00047 0.00000 0.00138 0.00138 2.11729 A16 2.09657 0.00000 0.00000 0.00100 0.00100 2.09757 A17 2.05997 0.00000 0.00000 -0.00157 -0.00157 2.05840 A18 2.12664 0.00000 0.00000 0.00057 0.00057 2.12721 A19 2.15697 -0.00055 0.00000 0.00829 0.00719 2.16416 A20 2.12622 0.00137 0.00000 0.00534 0.00499 2.13120 A21 1.69481 -0.01004 0.00000 -0.02458 -0.02439 1.67042 A22 1.98183 -0.00025 0.00000 -0.00258 -0.00284 1.97899 A23 1.48870 0.00019 0.00000 -0.05245 -0.05229 1.43641 A24 1.70090 0.00780 0.00000 0.02368 0.02373 1.72463 A25 2.15035 0.00002 0.00000 -0.00385 -0.00392 2.14643 A26 2.12777 -0.00001 0.00000 -0.00137 -0.00145 2.12632 A27 1.94996 -0.00001 0.00000 -0.00194 -0.00202 1.94794 A28 2.14275 -0.01288 0.00000 -0.01386 -0.01386 2.12889 A29 2.24800 -0.00001 0.00000 -0.00149 -0.00149 2.24652 D1 0.02095 0.00051 0.00000 -0.00063 -0.00063 0.02032 D2 3.14149 0.00097 0.00000 -0.00002 -0.00002 3.14148 D3 -3.12180 -0.00009 0.00000 -0.00047 -0.00047 -3.12227 D4 -0.00126 0.00037 0.00000 0.00015 0.00015 -0.00111 D5 -0.00426 -0.00039 0.00000 -0.00079 -0.00079 -0.00505 D6 3.13543 -0.00049 0.00000 -0.00084 -0.00084 3.13459 D7 3.13845 0.00019 0.00000 -0.00095 -0.00095 3.13750 D8 -0.00505 0.00009 0.00000 -0.00100 -0.00100 -0.00605 D9 -0.01043 0.00028 0.00000 0.00090 0.00090 -0.00953 D10 -3.03171 0.00200 0.00000 0.00374 0.00374 -3.02797 D11 -3.13184 -0.00016 0.00000 0.00030 0.00030 -3.13154 D12 0.13006 0.00156 0.00000 0.00314 0.00314 0.13320 D13 -0.01548 -0.00118 0.00000 0.00024 0.00023 -0.01525 D14 -3.01529 -0.00032 0.00000 -0.00548 -0.00549 -3.02078 D15 3.00432 -0.00253 0.00000 -0.00262 -0.00262 3.00169 D16 0.00450 -0.00167 0.00000 -0.00834 -0.00834 -0.00384 D17 -2.77502 -0.00077 0.00000 0.00455 0.00454 -2.77048 D18 -0.01318 -0.00077 0.00000 -0.01961 -0.01959 -0.03277 D19 0.49196 0.00077 0.00000 0.00746 0.00745 0.49941 D20 -3.02939 0.00078 0.00000 -0.01669 -0.01668 -3.04607 D21 0.03240 0.00133 0.00000 -0.00166 -0.00165 0.03074 D22 -3.12181 0.00088 0.00000 -0.00065 -0.00064 -3.12245 D23 3.03249 -0.00047 0.00000 0.00444 0.00443 3.03692 D24 -0.12172 -0.00091 0.00000 0.00545 0.00544 -0.11627 D25 -0.45344 -0.00049 0.00000 0.05474 0.05484 -0.39861 D26 2.90506 -0.00387 0.00000 -0.01015 -0.01019 2.89486 D27 1.10092 -0.00697 0.00000 -0.02384 -0.02388 1.07704 D28 2.83300 0.00072 0.00000 0.04911 0.04919 2.88219 D29 -0.09169 -0.00266 0.00000 -0.01579 -0.01584 -0.10752 D30 -1.89582 -0.00576 0.00000 -0.02947 -0.02953 -1.92535 D31 -0.02285 -0.00054 0.00000 0.00191 0.00190 -0.02094 D32 3.12073 -0.00043 0.00000 0.00196 0.00196 3.12269 D33 3.13187 -0.00007 0.00000 0.00088 0.00088 3.13275 D34 -0.00774 0.00004 0.00000 0.00093 0.00093 -0.00681 D35 -1.00779 0.00069 0.00000 0.01308 0.01235 -0.99544 D36 1.14427 0.00032 0.00000 0.01686 0.01769 1.16197 D37 3.11957 -0.00017 0.00000 0.00784 0.00774 3.12731 D38 -1.78438 0.00000 0.00000 -0.02899 -0.02899 -1.81337 Item Value Threshold Converged? Maximum Force 0.012882 0.000450 NO RMS Force 0.002585 0.000300 NO Maximum Displacement 0.124451 0.001800 NO RMS Displacement 0.028286 0.001200 NO Predicted change in Energy=-1.936784D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738074 -1.092502 -0.475749 2 6 0 -1.592703 -1.541294 0.090524 3 6 0 -0.595490 -0.621941 0.633868 4 6 0 -0.871433 0.807623 0.534353 5 6 0 -2.109022 1.226130 -0.114974 6 6 0 -3.004973 0.326467 -0.585587 7 1 0 -3.489306 -1.780117 -0.864718 8 1 0 -1.382735 -2.606556 0.177912 9 1 0 -2.287493 2.299059 -0.195430 10 1 0 -3.936569 0.634956 -1.054651 11 6 0 0.073394 1.733618 0.891267 12 1 0 0.893273 1.531885 1.570634 13 1 0 -0.014528 2.779472 0.621787 14 6 0 0.613496 -1.091774 1.081186 15 1 0 1.238568 -0.544066 1.778941 16 1 0 0.853653 -2.147351 1.074603 17 8 0 1.474857 1.156173 -0.527746 18 16 0 1.979640 -0.205015 -0.601689 19 8 0 3.242710 -0.713848 -0.171492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354236 0.000000 3 C 2.458322 1.461118 0.000000 4 C 2.848707 2.496923 1.459350 0.000000 5 C 2.429387 2.822667 2.503380 1.458903 0.000000 6 C 1.448024 2.437245 2.862194 2.457187 1.354104 7 H 1.090165 2.136967 3.458512 3.937900 3.391876 8 H 2.134614 1.089269 2.183196 3.470605 3.911874 9 H 3.432826 3.913159 3.476040 2.182245 1.090643 10 H 2.180741 3.397234 3.948885 3.456849 2.138319 11 C 4.214266 3.760600 2.462177 1.370238 2.456217 12 H 4.925625 4.220810 2.780812 2.170857 3.456665 13 H 4.859472 4.630539 3.450691 2.151771 2.709721 14 C 3.695547 2.459836 1.372036 2.472195 3.770355 15 H 4.604139 3.444026 2.163568 2.797886 4.234013 16 H 4.051766 2.705619 2.149684 3.464053 4.644665 17 O 4.775776 4.131405 2.966037 2.598964 3.608249 18 S 4.802117 3.876395 2.886473 3.231817 4.359154 19 O 6.000478 4.912692 3.922861 4.442889 5.692780 6 7 8 9 10 6 C 0.000000 7 H 2.179493 0.000000 8 H 3.437617 2.491530 0.000000 9 H 2.134975 4.304879 5.002303 0.000000 10 H 1.087685 2.463473 4.306818 2.495386 0.000000 11 C 3.692900 5.303079 4.633173 2.659779 4.590583 12 H 4.615045 6.008935 4.924082 3.718173 5.569917 13 H 4.051881 5.922299 5.574792 2.462724 4.774075 14 C 4.228812 4.592749 2.663721 4.641469 5.314743 15 H 4.935227 5.556038 3.699783 4.941115 6.016759 16 H 4.874936 4.770443 2.452826 5.590202 5.934744 17 O 4.556383 5.777393 4.777229 3.946125 5.461944 18 S 5.012893 5.697325 4.204848 4.964258 5.992684 19 O 6.347226 6.851098 5.009908 6.297724 7.358077 11 12 13 14 15 11 C 0.000000 12 H 1.083715 0.000000 13 H 1.083587 1.811322 0.000000 14 C 2.882814 2.683547 3.948671 0.000000 15 H 2.708032 2.114756 3.735660 1.085155 0.000000 16 H 3.962870 3.712735 5.023183 1.082572 1.792980 17 O 2.076329 2.209660 2.484913 2.895491 2.875317 18 S 3.101772 2.985968 3.792197 2.341957 2.516256 19 O 4.142960 3.687571 4.841712 2.936801 2.801714 16 17 18 19 16 H 0.000000 17 O 3.723800 0.000000 18 S 2.801869 1.453653 0.000000 19 O 3.052094 2.597922 1.428050 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.717726 -1.140390 -0.449481 2 6 0 -1.563597 -1.555397 0.124723 3 6 0 -0.582735 -0.606053 0.645801 4 6 0 -0.884987 0.815644 0.514954 5 6 0 -2.130868 1.196839 -0.141453 6 6 0 -3.010755 0.270653 -0.590426 7 1 0 -3.456706 -1.850146 -0.821791 8 1 0 -1.334007 -2.614422 0.235447 9 1 0 -2.329098 2.264260 -0.245472 10 1 0 -3.948448 0.551498 -1.064680 11 6 0 0.043140 1.766513 0.849588 12 1 0 0.867442 1.595020 1.531903 13 1 0 -0.064299 2.804316 0.557045 14 6 0 0.635234 -1.043579 1.101440 15 1 0 1.251034 -0.469100 1.785785 16 1 0 0.894712 -2.094465 1.117950 17 8 0 1.453165 1.183357 -0.558565 18 16 0 1.982746 -0.169667 -0.603039 19 8 0 3.255484 -0.645567 -0.163739 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0147572 0.6914843 0.5924001 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 337.4075020711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo guess TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 0.013692 -0.000002 -0.005628 Ang= 1.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372352272831E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103141 0.000148746 -0.000052194 2 6 0.000158749 0.000041343 0.000123130 3 6 -0.000533918 0.000196307 -0.000048824 4 6 -0.000659849 -0.000633458 -0.000332925 5 6 0.000188078 0.000020140 0.000171661 6 6 -0.000070935 -0.000193776 -0.000035438 7 1 0.000002331 -0.000001127 -0.000000440 8 1 -0.000003864 0.000002022 -0.000000675 9 1 -0.000000541 -0.000002503 -0.000003648 10 1 0.000007146 0.000000530 -0.000004292 11 6 0.000813291 0.000129964 -0.000379507 12 1 0.000074289 0.000019110 0.000100765 13 1 -0.000128752 0.000187851 0.000194748 14 6 0.000420167 0.000002537 -0.000097701 15 1 -0.000091048 -0.000022862 0.000208960 16 1 -0.000078755 -0.000097769 0.000130092 17 8 -0.000250587 0.000770271 0.000241589 18 16 0.000159246 -0.000554703 -0.000241789 19 8 0.000098095 -0.000012622 0.000026489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813291 RMS 0.000257388 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 0.000877703 RMS 0.000186676 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 --- -0.08603 0.00707 0.00846 0.00909 0.01120 Eigenvalues --- 0.01651 0.01951 0.02275 0.02288 0.02472 Eigenvalues --- 0.02599 0.02784 0.03047 0.03260 0.04343 Eigenvalues --- 0.04958 0.06422 0.07049 0.07879 0.08460 Eigenvalues --- 0.10270 0.10715 0.10942 0.11009 0.11191 Eigenvalues --- 0.11217 0.14193 0.14848 0.15033 0.16483 Eigenvalues --- 0.20008 0.23622 0.25800 0.26251 0.26371 Eigenvalues --- 0.26651 0.27393 0.27501 0.27960 0.28060 Eigenvalues --- 0.29266 0.40562 0.41595 0.42431 0.45497 Eigenvalues --- 0.49619 0.61779 0.63725 0.66905 0.70738 Eigenvalues --- 0.85798 Eigenvectors required to have negative eigenvalues: R15 D19 D17 R18 D25 1 -0.70936 0.30523 0.25541 0.21408 -0.18631 A29 R7 D27 R9 D28 1 -0.16279 0.15838 -0.14187 0.13916 -0.13883 RFO step: Lambda0=7.459931569D-07 Lambda=-1.11540175D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00331844 RMS(Int)= 0.00000710 Iteration 2 RMS(Cart)= 0.00000902 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55913 0.00008 0.00000 0.00009 0.00009 2.55922 R2 2.73637 -0.00015 0.00000 -0.00010 -0.00010 2.73627 R3 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R4 2.76111 -0.00011 0.00000 -0.00009 -0.00009 2.76102 R5 2.05842 0.00000 0.00000 -0.00004 -0.00004 2.05838 R6 2.75777 -0.00014 0.00000 -0.00011 -0.00011 2.75766 R7 2.59277 0.00034 0.00000 -0.00024 -0.00024 2.59254 R8 2.75693 -0.00014 0.00000 -0.00049 -0.00049 2.75644 R9 2.58937 0.00088 0.00000 0.00080 0.00080 2.59017 R10 2.55889 0.00011 0.00000 0.00019 0.00019 2.55908 R11 2.06102 0.00000 0.00000 -0.00002 -0.00002 2.06100 R12 2.05543 0.00000 0.00000 -0.00004 -0.00004 2.05539 R13 2.04792 0.00012 0.00000 0.00046 0.00046 2.04839 R14 2.04768 0.00014 0.00000 0.00036 0.00036 2.04804 R15 3.92369 -0.00007 0.00000 -0.00088 -0.00088 3.92281 R16 2.05065 0.00007 0.00000 -0.00015 -0.00015 2.05050 R17 2.04577 0.00008 0.00000 0.00005 0.00005 2.04581 R18 2.74701 0.00063 0.00000 0.00082 0.00082 2.74782 R19 2.69862 0.00010 0.00000 -0.00031 -0.00031 2.69832 A1 2.10873 -0.00003 0.00000 0.00007 0.00007 2.10880 A2 2.12115 0.00001 0.00000 -0.00008 -0.00008 2.12107 A3 2.05331 0.00002 0.00000 0.00001 0.00001 2.05332 A4 2.12259 0.00001 0.00000 -0.00014 -0.00014 2.12245 A5 2.11843 -0.00001 0.00000 0.00002 0.00002 2.11845 A6 2.04199 0.00000 0.00000 0.00012 0.00012 2.04211 A7 2.05100 0.00002 0.00000 -0.00004 -0.00004 2.05097 A8 2.10269 -0.00004 0.00000 0.00045 0.00045 2.10314 A9 2.12268 0.00003 0.00000 -0.00027 -0.00027 2.12241 A10 2.06208 0.00000 0.00000 0.00028 0.00028 2.06236 A11 2.11047 0.00015 0.00000 -0.00046 -0.00046 2.11001 A12 2.10250 -0.00014 0.00000 0.00052 0.00052 2.10302 A13 2.12395 0.00003 0.00000 -0.00016 -0.00016 2.12380 A14 2.04188 -0.00001 0.00000 0.00019 0.00019 2.04208 A15 2.11729 -0.00002 0.00000 -0.00003 -0.00003 2.11726 A16 2.09757 -0.00003 0.00000 0.00000 0.00000 2.09757 A17 2.05840 0.00002 0.00000 0.00006 0.00006 2.05846 A18 2.12721 0.00001 0.00000 -0.00006 -0.00006 2.12716 A19 2.16416 0.00001 0.00000 0.00004 0.00004 2.16420 A20 2.13120 -0.00003 0.00000 0.00026 0.00025 2.13146 A21 1.67042 0.00061 0.00000 0.00280 0.00280 1.67322 A22 1.97899 -0.00002 0.00000 -0.00093 -0.00093 1.97806 A23 1.43641 -0.00002 0.00000 -0.00201 -0.00201 1.43439 A24 1.72463 -0.00032 0.00000 0.00333 0.00332 1.72796 A25 2.14643 -0.00008 0.00000 0.00011 0.00011 2.14654 A26 2.12632 -0.00006 0.00000 -0.00007 -0.00007 2.12626 A27 1.94794 0.00003 0.00000 0.00000 0.00000 1.94794 A28 2.12889 0.00050 0.00000 -0.00092 -0.00092 2.12797 A29 2.24652 -0.00006 0.00000 0.00016 0.00016 2.24667 D1 0.02032 -0.00004 0.00000 -0.00018 -0.00018 0.02013 D2 3.14148 -0.00007 0.00000 -0.00013 -0.00013 3.14135 D3 -3.12227 0.00001 0.00000 -0.00006 -0.00006 -3.12233 D4 -0.00111 -0.00003 0.00000 -0.00001 -0.00001 -0.00112 D5 -0.00505 0.00003 0.00000 0.00016 0.00016 -0.00489 D6 3.13459 0.00003 0.00000 0.00016 0.00016 3.13474 D7 3.13750 -0.00001 0.00000 0.00004 0.00004 3.13754 D8 -0.00605 -0.00001 0.00000 0.00004 0.00004 -0.00601 D9 -0.00953 -0.00002 0.00000 -0.00043 -0.00043 -0.00996 D10 -3.02797 -0.00014 0.00000 -0.00169 -0.00169 -3.02965 D11 -3.13154 0.00001 0.00000 -0.00048 -0.00048 -3.13202 D12 0.13320 -0.00011 0.00000 -0.00173 -0.00173 0.13147 D13 -0.01525 0.00009 0.00000 0.00103 0.00103 -0.01422 D14 -3.02078 -0.00001 0.00000 -0.00186 -0.00186 -3.02264 D15 3.00169 0.00020 0.00000 0.00235 0.00235 3.00405 D16 -0.00384 0.00010 0.00000 -0.00053 -0.00053 -0.00437 D17 -2.77048 0.00025 0.00000 -0.00119 -0.00119 -2.77167 D18 -0.03277 -0.00008 0.00000 -0.00105 -0.00105 -0.03383 D19 0.49941 0.00013 0.00000 -0.00252 -0.00252 0.49689 D20 -3.04607 -0.00020 0.00000 -0.00238 -0.00238 -3.04845 D21 0.03074 -0.00010 0.00000 -0.00110 -0.00110 0.02965 D22 -3.12245 -0.00006 0.00000 -0.00064 -0.00064 -3.12309 D23 3.03692 0.00002 0.00000 0.00170 0.00170 3.03862 D24 -0.11627 0.00006 0.00000 0.00215 0.00215 -0.11412 D25 -0.39861 0.00001 0.00000 0.00368 0.00368 -0.39492 D26 2.89486 0.00042 0.00000 0.00910 0.00910 2.90397 D27 1.07704 0.00040 0.00000 0.00313 0.00313 1.08017 D28 2.88219 -0.00010 0.00000 0.00075 0.00075 2.88294 D29 -0.10752 0.00030 0.00000 0.00617 0.00617 -0.10135 D30 -1.92535 0.00028 0.00000 0.00020 0.00020 -1.92515 D31 -0.02094 0.00004 0.00000 0.00050 0.00050 -0.02044 D32 3.12269 0.00004 0.00000 0.00050 0.00050 3.12319 D33 3.13275 0.00000 0.00000 0.00003 0.00003 3.13278 D34 -0.00681 0.00000 0.00000 0.00003 0.00003 -0.00678 D35 -0.99544 0.00008 0.00000 0.00476 0.00476 -0.99068 D36 1.16197 0.00003 0.00000 0.00447 0.00447 1.16644 D37 3.12731 0.00003 0.00000 0.00303 0.00303 3.13033 D38 -1.81337 -0.00002 0.00000 -0.00505 -0.00505 -1.81843 Item Value Threshold Converged? Maximum Force 0.000878 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.013769 0.001800 NO RMS Displacement 0.003322 0.001200 NO Predicted change in Energy=-5.204026D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738636 -1.092935 -0.475644 2 6 0 -1.593594 -1.541996 0.091191 3 6 0 -0.596030 -0.622698 0.633852 4 6 0 -0.871008 0.806864 0.532508 5 6 0 -2.108363 1.225659 -0.116500 6 6 0 -3.004807 0.326034 -0.586538 7 1 0 -3.490168 -1.780463 -0.864177 8 1 0 -1.384276 -2.607293 0.179459 9 1 0 -2.286334 2.298603 -0.197750 10 1 0 -3.936189 0.634698 -1.055864 11 6 0 0.074176 1.732505 0.891015 12 1 0 0.894426 1.529530 1.569956 13 1 0 -0.016070 2.779956 0.627813 14 6 0 0.611936 -1.092371 1.083702 15 1 0 1.237056 -0.543211 1.780152 16 1 0 0.850909 -2.148261 1.080627 17 8 0 1.479069 1.161210 -0.526413 18 16 0 1.981361 -0.201068 -0.605573 19 8 0 3.243807 -0.713843 -0.178778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354282 0.000000 3 C 2.458224 1.461070 0.000000 4 C 2.848446 2.496805 1.459291 0.000000 5 C 2.429426 2.822772 2.503319 1.458647 0.000000 6 C 1.447970 2.437288 2.862105 2.456941 1.354205 7 H 1.090161 2.136957 3.458402 3.937637 3.391928 8 H 2.134651 1.089249 2.183214 3.470527 3.911959 9 H 3.432833 3.913257 3.476016 2.182134 1.090635 10 H 2.180712 3.397275 3.948777 3.456574 2.138361 11 C 4.214592 3.760789 2.462172 1.370661 2.456717 12 H 4.925540 4.220339 2.780258 2.171475 3.457342 13 H 4.860995 4.632043 3.451730 2.152463 2.710633 14 C 3.695659 2.460001 1.371911 2.471848 3.770117 15 H 4.604013 3.444233 2.163452 2.797008 4.232969 16 H 4.052225 2.705944 2.149554 3.463841 4.644754 17 O 4.782551 4.138843 2.972302 2.601872 3.611351 18 S 4.805276 3.881221 2.890828 3.232207 4.358966 19 O 6.001788 4.915198 3.925942 4.444117 5.693090 6 7 8 9 10 6 C 0.000000 7 H 2.179447 0.000000 8 H 3.437627 2.491507 0.000000 9 H 2.135039 4.304895 5.002381 0.000000 10 H 1.087664 2.463469 4.306831 2.495389 0.000000 11 C 3.693434 5.303413 4.633276 2.660429 4.591138 12 H 4.615505 6.008804 4.923339 3.719340 5.570502 13 H 4.053262 5.923919 5.576331 2.463200 4.775378 14 C 4.228759 4.592925 2.664114 4.641206 5.314692 15 H 4.934593 5.556070 3.700545 4.939866 6.016055 16 H 4.875255 4.771005 2.453337 5.590272 5.935129 17 O 4.561390 5.784535 4.785250 3.947144 5.466494 18 S 5.013987 5.700789 4.211141 4.962650 5.993218 19 O 6.347659 6.852289 5.013246 6.297432 7.358001 11 12 13 14 15 11 C 0.000000 12 H 1.083960 0.000000 13 H 1.083777 1.811133 0.000000 14 C 2.882055 2.681531 3.949322 0.000000 15 H 2.705871 2.111358 3.733852 1.085078 0.000000 16 H 3.962273 3.710455 5.024342 1.082599 1.792938 17 O 2.075863 2.207313 2.487572 2.902244 2.878171 18 S 3.100941 2.984848 3.794400 2.350191 2.522446 19 O 4.144350 3.689225 4.846031 2.943448 2.809550 16 17 18 19 16 H 0.000000 17 O 3.732260 0.000000 18 S 2.812961 1.454085 0.000000 19 O 3.060983 2.598263 1.427887 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.719862 -1.137852 -0.451746 2 6 0 -1.567091 -1.555081 0.123681 3 6 0 -0.585205 -0.607498 0.645901 4 6 0 -0.884649 0.814667 0.514331 5 6 0 -2.129233 1.198311 -0.142538 6 6 0 -3.010322 0.273671 -0.592645 7 1 0 -3.459661 -1.846257 -0.824992 8 1 0 -1.339536 -2.614519 0.234467 9 1 0 -2.325572 2.266079 -0.246493 10 1 0 -3.947026 0.556288 -1.067752 11 6 0 0.044687 1.763769 0.852343 12 1 0 0.868544 1.589368 1.534848 13 1 0 -0.063572 2.803676 0.566955 14 6 0 0.630790 -1.046748 1.104764 15 1 0 1.246678 -0.472259 1.788896 16 1 0 0.887799 -2.098221 1.124005 17 8 0 1.458624 1.186510 -0.553630 18 16 0 1.984129 -0.168355 -0.604123 19 8 0 3.255326 -0.650250 -0.167434 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0117935 0.6907845 0.5919412 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 337.3183902308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo guess TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000759 0.000210 0.000461 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372757620869E-02 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000423 0.000000615 0.000001219 2 6 -0.000000955 -0.000003048 -0.000004069 3 6 0.000045808 0.000003041 -0.000017254 4 6 -0.000018787 0.000021926 0.000021184 5 6 0.000002049 -0.000006278 0.000001752 6 6 0.000001272 -0.000001948 -0.000000519 7 1 0.000000399 -0.000000001 -0.000000005 8 1 0.000000669 -0.000000014 -0.000000543 9 1 -0.000000574 -0.000000340 0.000000076 10 1 -0.000000185 0.000000329 0.000000507 11 6 0.000066661 -0.000000720 -0.000041144 12 1 -0.000017094 0.000000830 0.000006515 13 1 -0.000028683 -0.000002053 -0.000007721 14 6 0.000016906 0.000036698 -0.000019635 15 1 0.000008310 -0.000008903 -0.000033398 16 1 0.000020457 0.000028324 -0.000032162 17 8 -0.000010239 -0.000026341 0.000052321 18 16 -0.000064690 -0.000043145 0.000072153 19 8 -0.000020900 0.000001026 0.000000723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072153 RMS 0.000023654 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 0.000338031 RMS 0.000078262 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 --- -0.08052 0.00386 0.00740 0.00899 0.01117 Eigenvalues --- 0.01655 0.01677 0.02192 0.02281 0.02387 Eigenvalues --- 0.02634 0.02768 0.03046 0.03254 0.04347 Eigenvalues --- 0.04960 0.06459 0.07049 0.07883 0.08476 Eigenvalues --- 0.10278 0.10722 0.10945 0.11123 0.11211 Eigenvalues --- 0.11334 0.14197 0.14848 0.15032 0.16483 Eigenvalues --- 0.20053 0.23715 0.25813 0.26252 0.26371 Eigenvalues --- 0.26651 0.27396 0.27501 0.27966 0.28061 Eigenvalues --- 0.29223 0.40562 0.41603 0.42469 0.45496 Eigenvalues --- 0.49680 0.61948 0.63725 0.66928 0.70759 Eigenvalues --- 0.86769 Eigenvectors required to have negative eigenvalues: R15 D19 D17 R18 A29 1 -0.72743 0.29455 0.25124 0.21647 -0.16461 D25 R7 R9 R6 A24 1 -0.15932 0.15641 0.13969 -0.13667 0.13450 RFO step: Lambda0=7.838765115D-07 Lambda=-1.51997609D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00187849 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55922 0.00001 0.00000 -0.00004 -0.00004 2.55918 R2 2.73627 0.00002 0.00000 0.00006 0.00006 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76102 0.00000 0.00000 0.00005 0.00005 2.76107 R5 2.05838 0.00000 0.00000 0.00001 0.00001 2.05839 R6 2.75766 -0.00006 0.00000 0.00017 0.00017 2.75783 R7 2.59254 -0.00001 0.00000 -0.00010 -0.00010 2.59244 R8 2.75644 -0.00001 0.00000 0.00013 0.00013 2.75657 R9 2.59017 -0.00008 0.00000 -0.00029 -0.00029 2.58989 R10 2.55908 0.00001 0.00000 -0.00006 -0.00006 2.55902 R11 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R12 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R13 2.04839 -0.00001 0.00000 -0.00009 -0.00009 2.04830 R14 2.04804 0.00000 0.00000 0.00001 0.00001 2.04805 R15 3.92281 -0.00013 0.00000 0.00378 0.00378 3.92659 R16 2.05050 -0.00002 0.00000 0.00001 0.00001 2.05051 R17 2.04581 -0.00002 0.00000 -0.00001 -0.00001 2.04581 R18 2.74782 0.00001 0.00000 -0.00028 -0.00028 2.74754 R19 2.69832 -0.00002 0.00000 -0.00004 -0.00004 2.69827 A1 2.10880 0.00000 0.00000 -0.00002 -0.00002 2.10878 A2 2.12107 0.00000 0.00000 0.00002 0.00002 2.12109 A3 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A4 2.12245 -0.00002 0.00000 0.00001 0.00001 2.12246 A5 2.11845 0.00001 0.00000 0.00001 0.00001 2.11846 A6 2.04211 0.00001 0.00000 -0.00002 -0.00002 2.04209 A7 2.05097 0.00001 0.00000 0.00005 0.00005 2.05101 A8 2.10314 0.00007 0.00000 -0.00009 -0.00009 2.10305 A9 2.12241 -0.00008 0.00000 0.00005 0.00005 2.12246 A10 2.06236 0.00003 0.00000 -0.00014 -0.00014 2.06223 A11 2.11001 -0.00020 0.00000 0.00021 0.00021 2.11022 A12 2.10302 0.00016 0.00000 -0.00001 -0.00001 2.10301 A13 2.12380 -0.00003 0.00000 0.00006 0.00006 2.12386 A14 2.04208 0.00001 0.00000 -0.00004 -0.00004 2.04203 A15 2.11726 0.00001 0.00000 -0.00002 -0.00002 2.11724 A16 2.09757 0.00000 0.00000 0.00003 0.00003 2.09760 A17 2.05846 0.00000 0.00000 -0.00003 -0.00003 2.05843 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12716 A19 2.16420 -0.00003 0.00000 0.00042 0.00042 2.16462 A20 2.13146 0.00003 0.00000 -0.00040 -0.00040 2.13106 A21 1.67322 -0.00031 0.00000 -0.00020 -0.00020 1.67302 A22 1.97806 0.00001 0.00000 0.00004 0.00004 1.97810 A23 1.43439 0.00001 0.00000 -0.00254 -0.00254 1.43186 A24 1.72796 0.00026 0.00000 0.00246 0.00246 1.73042 A25 2.14654 0.00002 0.00000 0.00011 0.00011 2.14665 A26 2.12626 0.00001 0.00000 0.00015 0.00015 2.12640 A27 1.94794 -0.00001 0.00000 -0.00003 -0.00003 1.94791 A28 2.12797 -0.00034 0.00000 0.00033 0.00033 2.12830 A29 2.24667 0.00001 0.00000 0.00041 0.00041 2.24709 D1 0.02013 0.00002 0.00000 0.00018 0.00018 0.02031 D2 3.14135 0.00003 0.00000 0.00028 0.00028 -3.14156 D3 -3.12233 0.00000 0.00000 0.00006 0.00006 -3.12227 D4 -0.00112 0.00001 0.00000 0.00016 0.00016 -0.00095 D5 -0.00489 -0.00001 0.00000 -0.00002 -0.00002 -0.00491 D6 3.13474 -0.00002 0.00000 -0.00009 -0.00009 3.13465 D7 3.13754 0.00001 0.00000 0.00010 0.00010 3.13764 D8 -0.00601 0.00000 0.00000 0.00002 0.00002 -0.00599 D9 -0.00996 0.00001 0.00000 -0.00022 -0.00022 -0.01018 D10 -3.02965 0.00006 0.00000 -0.00030 -0.00030 -3.02995 D11 -3.13202 -0.00001 0.00000 -0.00033 -0.00033 -3.13234 D12 0.13147 0.00005 0.00000 -0.00041 -0.00041 0.13106 D13 -0.01422 -0.00003 0.00000 0.00012 0.00012 -0.01410 D14 -3.02264 0.00000 0.00000 -0.00049 -0.00049 -3.02312 D15 3.00405 -0.00008 0.00000 0.00019 0.00019 3.00424 D16 -0.00437 -0.00005 0.00000 -0.00041 -0.00041 -0.00478 D17 -2.77167 -0.00005 0.00000 -0.00070 -0.00070 -2.77237 D18 -0.03383 0.00001 0.00000 0.00000 0.00000 -0.03383 D19 0.49689 0.00000 0.00000 -0.00078 -0.00078 0.49611 D20 -3.04845 0.00006 0.00000 -0.00009 -0.00009 -3.04854 D21 0.02965 0.00004 0.00000 0.00003 0.00003 0.02968 D22 -3.12309 0.00003 0.00000 0.00011 0.00011 -3.12299 D23 3.03862 -0.00002 0.00000 0.00065 0.00065 3.03927 D24 -0.11412 -0.00003 0.00000 0.00072 0.00072 -0.11340 D25 -0.39492 -0.00003 0.00000 0.00166 0.00166 -0.39326 D26 2.90397 -0.00012 0.00000 0.00121 0.00121 2.90518 D27 1.08017 -0.00023 0.00000 -0.00152 -0.00152 1.07864 D28 2.88294 0.00001 0.00000 0.00105 0.00105 2.88399 D29 -0.10135 -0.00007 0.00000 0.00060 0.00060 -0.10075 D30 -1.92515 -0.00018 0.00000 -0.00213 -0.00213 -1.92728 D31 -0.02044 -0.00002 0.00000 -0.00008 -0.00008 -0.02053 D32 3.12319 -0.00001 0.00000 -0.00001 -0.00001 3.12318 D33 3.13278 0.00000 0.00000 -0.00016 -0.00016 3.13261 D34 -0.00678 0.00000 0.00000 -0.00009 -0.00009 -0.00687 D35 -0.99068 0.00003 0.00000 0.00441 0.00441 -0.98627 D36 1.16644 0.00003 0.00000 0.00477 0.00477 1.17120 D37 3.13033 0.00002 0.00000 0.00431 0.00431 3.13464 D38 -1.81843 0.00002 0.00000 -0.00502 -0.00502 -1.82345 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.010726 0.001800 NO RMS Displacement 0.001877 0.001200 NO Predicted change in Energy=-3.681037D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738057 -1.093046 -0.475869 2 6 0 -1.592814 -1.541679 0.090843 3 6 0 -0.595678 -0.622025 0.633756 4 6 0 -0.871172 0.807539 0.532556 5 6 0 -2.108765 1.225802 -0.116497 6 6 0 -3.004814 0.325859 -0.586586 7 1 0 -3.489288 -1.780827 -0.864541 8 1 0 -1.382918 -2.606899 0.178752 9 1 0 -2.287152 2.298680 -0.197773 10 1 0 -3.936321 0.634174 -1.055911 11 6 0 0.073138 1.733585 0.891743 12 1 0 0.894050 1.531008 1.569931 13 1 0 -0.018490 2.781133 0.629388 14 6 0 0.612297 -1.091369 1.083765 15 1 0 1.237509 -0.541891 1.779891 16 1 0 0.851717 -2.147153 1.080702 17 8 0 1.481564 1.160436 -0.524359 18 16 0 1.980290 -0.202889 -0.605248 19 8 0 3.242167 -0.719519 -0.181505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.458235 1.461095 0.000000 4 C 2.848580 2.496940 1.459380 0.000000 5 C 2.429446 2.822791 2.503352 1.458715 0.000000 6 C 1.448001 2.437284 2.862106 2.457015 1.354173 7 H 1.090163 2.136952 3.458423 3.937772 3.391935 8 H 2.134639 1.089256 2.183232 3.470656 3.911985 9 H 3.432850 3.913281 3.476067 2.182173 1.090640 10 H 2.180727 3.397265 3.948785 3.456649 2.138337 11 C 4.214620 3.760877 2.462269 1.370510 2.456643 12 H 4.925765 4.220616 2.780515 2.171534 3.457468 13 H 4.860751 4.631979 3.451760 2.152095 2.710102 14 C 3.695583 2.459916 1.371859 2.471915 3.770158 15 H 4.604058 3.444298 2.163475 2.797024 4.233034 16 H 4.052226 2.705948 2.149589 3.463960 4.644843 17 O 4.783904 4.139047 2.972092 2.603262 3.614013 18 S 4.803324 3.878656 2.889016 3.232089 4.358945 19 O 5.999104 4.911941 3.924692 4.445373 5.693941 6 7 8 9 10 6 C 0.000000 7 H 2.179472 0.000000 8 H 3.437639 2.491516 0.000000 9 H 2.135003 4.304891 5.002411 0.000000 10 H 1.087672 2.463471 4.306833 2.495344 0.000000 11 C 3.693364 5.303442 4.633385 2.660328 4.591059 12 H 4.615635 6.009039 4.923641 3.719427 5.570623 13 H 4.052788 5.923659 5.576345 2.462475 4.774837 14 C 4.228723 4.592847 2.663975 4.641291 5.314662 15 H 4.934623 5.556131 3.700614 4.939963 6.016097 16 H 4.875292 4.771005 2.453258 5.590388 5.935167 17 O 4.563768 5.785855 4.784605 3.950377 5.469276 18 S 5.013101 5.698543 4.207741 4.963360 5.992500 19 O 6.346784 6.848751 5.008333 6.299457 7.357157 11 12 13 14 15 11 C 0.000000 12 H 1.083915 0.000000 13 H 1.083781 1.811121 0.000000 14 C 2.882348 2.681904 3.949762 0.000000 15 H 2.705985 2.111625 3.734123 1.085085 0.000000 16 H 3.962577 3.710796 5.024833 1.082595 1.792922 17 O 2.077862 2.206478 2.491576 2.900400 2.875248 18 S 3.102924 2.986255 3.797872 2.348098 2.521018 19 O 4.148773 3.694056 4.852215 2.942006 2.810210 16 17 18 19 16 H 0.000000 17 O 3.730024 0.000000 18 S 2.810030 1.453935 0.000000 19 O 3.057050 2.598365 1.427864 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718129 -1.140485 -0.450525 2 6 0 -1.564828 -1.555386 0.125470 3 6 0 -0.584283 -0.605786 0.646614 4 6 0 -0.885532 0.815906 0.513077 5 6 0 -2.130643 1.196909 -0.144484 6 6 0 -3.010452 0.270493 -0.593341 7 1 0 -3.456945 -1.850364 -0.822919 8 1 0 -1.335738 -2.614372 0.237468 9 1 0 -2.328365 2.264269 -0.250047 10 1 0 -3.947496 0.551204 -1.068926 11 6 0 0.042030 1.766757 0.850434 12 1 0 0.866647 1.594505 1.532495 13 1 0 -0.068541 2.806235 0.564356 14 6 0 0.632081 -1.042918 1.106365 15 1 0 1.247478 -0.466548 1.789369 16 1 0 0.890495 -2.094012 1.127181 17 8 0 1.460168 1.186966 -0.553217 18 16 0 1.983368 -0.168642 -0.603381 19 8 0 3.254470 -0.652666 -0.168850 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0109010 0.6910067 0.5919998 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 337.3187621160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo guess TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000743 0.000013 -0.000240 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372756042253E-02 A.U. after 14 cycles NFock= 13 Conv=0.52D-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 0.000001208 0.000000141 -0.000004876 2 6 0.000002513 0.000001131 0.000001071 3 6 -0.000015996 0.000001944 -0.000012170 4 6 -0.000016939 -0.000010905 0.000036367 5 6 0.000000839 0.000001647 -0.000005547 6 6 0.000000099 0.000000484 -0.000001180 7 1 -0.000000344 0.000000130 0.000000213 8 1 -0.000002766 -0.000000283 0.000005715 9 1 -0.000001476 0.000000141 0.000004162 10 1 -0.000000660 -0.000000321 0.000000803 11 6 -0.000009654 0.000015860 0.000029893 12 1 -0.000011006 -0.000008092 0.000012205 13 1 0.000031349 -0.000003932 -0.000034516 14 6 0.000002103 -0.000013148 0.000005857 15 1 -0.000009872 -0.000000443 0.000023994 16 1 -0.000005650 -0.000012189 0.000003503 17 8 -0.000022863 0.000008241 -0.000024472 18 16 0.000053980 0.000023054 -0.000055544 19 8 0.000005134 -0.000003459 0.000014522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055544 RMS 0.000016264 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 0.000178085 RMS 0.000036973 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 --- -0.08914 0.00606 0.00754 0.00896 0.01117 Eigenvalues --- 0.01639 0.01934 0.02251 0.02277 0.02423 Eigenvalues --- 0.02557 0.02780 0.03044 0.03264 0.04343 Eigenvalues --- 0.04960 0.06458 0.07055 0.07898 0.08479 Eigenvalues --- 0.10281 0.10723 0.10945 0.11128 0.11212 Eigenvalues --- 0.11355 0.14196 0.14848 0.15033 0.16483 Eigenvalues --- 0.20061 0.23859 0.25836 0.26252 0.26374 Eigenvalues --- 0.26662 0.27400 0.27501 0.27969 0.28061 Eigenvalues --- 0.29310 0.40566 0.41604 0.42506 0.45499 Eigenvalues --- 0.49692 0.62026 0.63725 0.66930 0.70767 Eigenvalues --- 0.87061 Eigenvectors required to have negative eigenvalues: R15 D19 D17 R18 D25 1 -0.73735 0.28059 0.23714 0.21472 -0.17145 A29 R7 R9 D28 R6 1 -0.15926 0.15475 0.13890 -0.13845 -0.13585 RFO step: Lambda0=1.282611965D-07 Lambda=-5.86024485D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00095602 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00000 0.00000 0.00000 0.00000 2.55918 R2 2.73633 -0.00001 0.00000 -0.00001 -0.00001 2.73632 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76107 0.00000 0.00000 0.00001 0.00001 2.76108 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75783 0.00003 0.00000 0.00000 0.00000 2.75782 R7 2.59244 0.00001 0.00000 0.00000 0.00000 2.59244 R8 2.75657 0.00001 0.00000 -0.00001 -0.00001 2.75656 R9 2.58989 0.00004 0.00000 0.00006 0.00006 2.58995 R10 2.55902 0.00000 0.00000 0.00000 0.00000 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R14 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R15 3.92659 0.00006 0.00000 -0.00086 -0.00086 3.92573 R16 2.05051 0.00001 0.00000 -0.00002 -0.00002 2.05050 R17 2.04581 0.00001 0.00000 0.00000 0.00000 2.04581 R18 2.74754 0.00000 0.00000 0.00002 0.00002 2.74755 R19 2.69827 0.00001 0.00000 0.00002 0.00002 2.69829 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12246 0.00001 0.00000 0.00002 0.00002 2.12248 A5 2.11846 0.00000 0.00000 -0.00001 -0.00001 2.11845 A6 2.04209 0.00000 0.00000 -0.00002 -0.00002 2.04208 A7 2.05101 0.00000 0.00000 -0.00004 -0.00004 2.05098 A8 2.10305 -0.00003 0.00000 -0.00003 -0.00003 2.10302 A9 2.12246 0.00004 0.00000 0.00006 0.00006 2.12252 A10 2.06223 -0.00001 0.00000 0.00003 0.00003 2.06225 A11 2.11022 0.00008 0.00000 -0.00007 -0.00007 2.11015 A12 2.10301 -0.00007 0.00000 -0.00003 -0.00003 2.10299 A13 2.12386 0.00001 0.00000 0.00001 0.00001 2.12386 A14 2.04203 -0.00001 0.00000 -0.00001 -0.00001 2.04202 A15 2.11724 -0.00001 0.00000 0.00001 0.00001 2.11724 A16 2.09760 0.00000 0.00000 -0.00001 -0.00001 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12716 0.00000 0.00000 0.00001 0.00001 2.12717 A19 2.16462 0.00000 0.00000 -0.00024 -0.00024 2.16438 A20 2.13106 -0.00001 0.00000 0.00015 0.00015 2.13121 A21 1.67302 0.00015 0.00000 0.00001 0.00001 1.67302 A22 1.97810 0.00000 0.00000 0.00013 0.00013 1.97823 A23 1.43186 0.00000 0.00000 0.00116 0.00116 1.43302 A24 1.73042 -0.00014 0.00000 -0.00151 -0.00151 1.72891 A25 2.14665 -0.00001 0.00000 -0.00003 -0.00003 2.14662 A26 2.12640 -0.00001 0.00000 -0.00004 -0.00004 2.12636 A27 1.94791 0.00001 0.00000 0.00005 0.00005 1.94796 A28 2.12830 0.00018 0.00000 -0.00004 -0.00004 2.12826 A29 2.24709 -0.00001 0.00000 -0.00016 -0.00016 2.24692 D1 0.02031 -0.00001 0.00000 -0.00018 -0.00018 0.02013 D2 -3.14156 -0.00001 0.00000 -0.00029 -0.00029 3.14134 D3 -3.12227 0.00000 0.00000 -0.00006 -0.00006 -3.12233 D4 -0.00095 -0.00001 0.00000 -0.00017 -0.00017 -0.00113 D5 -0.00491 0.00001 0.00000 0.00005 0.00005 -0.00486 D6 3.13465 0.00001 0.00000 0.00014 0.00014 3.13479 D7 3.13764 0.00000 0.00000 -0.00006 -0.00006 3.13758 D8 -0.00599 0.00000 0.00000 0.00003 0.00003 -0.00596 D9 -0.01018 0.00000 0.00000 0.00016 0.00016 -0.01002 D10 -3.02995 -0.00002 0.00000 0.00019 0.00019 -3.02976 D11 -3.13234 0.00001 0.00000 0.00026 0.00026 -3.13208 D12 0.13106 -0.00002 0.00000 0.00030 0.00030 0.13136 D13 -0.01410 0.00001 0.00000 -0.00002 -0.00002 -0.01412 D14 -3.02312 0.00001 0.00000 0.00061 0.00061 -3.02251 D15 3.00424 0.00003 0.00000 -0.00006 -0.00006 3.00418 D16 -0.00478 0.00003 0.00000 0.00057 0.00057 -0.00422 D17 -2.77237 0.00003 0.00000 0.00028 0.00028 -2.77209 D18 -0.03383 0.00000 0.00000 0.00022 0.00022 -0.03361 D19 0.49611 0.00001 0.00000 0.00032 0.00032 0.49643 D20 -3.04854 -0.00002 0.00000 0.00026 0.00026 -3.04828 D21 0.02968 -0.00001 0.00000 -0.00010 -0.00010 0.02958 D22 -3.12299 -0.00001 0.00000 -0.00019 -0.00019 -3.12318 D23 3.03927 0.00000 0.00000 -0.00073 -0.00073 3.03854 D24 -0.11340 0.00000 0.00000 -0.00082 -0.00082 -0.11422 D25 -0.39326 -0.00001 0.00000 -0.00112 -0.00112 -0.39438 D26 2.90518 0.00002 0.00000 -0.00150 -0.00150 2.90368 D27 1.07864 0.00009 0.00000 0.00028 0.00028 1.07892 D28 2.88399 -0.00001 0.00000 -0.00048 -0.00048 2.88351 D29 -0.10075 0.00001 0.00000 -0.00086 -0.00086 -0.10161 D30 -1.92728 0.00009 0.00000 0.00092 0.00092 -1.92637 D31 -0.02053 0.00001 0.00000 0.00009 0.00009 -0.02044 D32 3.12318 0.00000 0.00000 0.00000 0.00000 3.12318 D33 3.13261 0.00000 0.00000 0.00019 0.00019 3.13280 D34 -0.00687 0.00000 0.00000 0.00010 0.00010 -0.00677 D35 -0.98627 -0.00001 0.00000 -0.00235 -0.00235 -0.98863 D36 1.17120 -0.00002 0.00000 -0.00256 -0.00256 1.16864 D37 3.13464 -0.00001 0.00000 -0.00217 -0.00217 3.13247 D38 -1.82345 0.00002 0.00000 0.00318 0.00318 -1.82027 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.004721 0.001800 NO RMS Displacement 0.000956 0.001200 YES Predicted change in Energy=-2.288822D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738240 -1.092958 -0.475887 2 6 0 -1.593090 -1.541749 0.090888 3 6 0 -0.595823 -0.622251 0.633846 4 6 0 -0.871215 0.807339 0.532784 5 6 0 -2.108782 1.225783 -0.116188 6 6 0 -3.004884 0.325977 -0.586443 7 1 0 -3.489526 -1.780633 -0.864636 8 1 0 -1.383406 -2.607001 0.178912 9 1 0 -2.287144 2.298686 -0.197178 10 1 0 -3.936377 0.634423 -1.055707 11 6 0 0.073520 1.733234 0.891367 12 1 0 0.894178 1.530546 1.569829 13 1 0 -0.017263 2.780592 0.627968 14 6 0 0.612129 -1.091803 1.083699 15 1 0 1.237313 -0.542586 1.780045 16 1 0 0.851458 -2.147606 1.080273 17 8 0 1.480402 1.160329 -0.525699 18 16 0 1.981021 -0.202383 -0.605369 19 8 0 3.242995 -0.717021 -0.179463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.458257 1.461103 0.000000 4 C 2.848567 2.496917 1.459378 0.000000 5 C 2.429437 2.822774 2.503363 1.458709 0.000000 6 C 1.447999 2.437282 2.862136 2.457015 1.354175 7 H 1.090162 2.136951 3.458441 3.937758 3.391927 8 H 2.134634 1.089255 2.183227 3.470631 3.911967 9 H 3.432844 3.913264 3.476067 2.182158 1.090639 10 H 2.180726 3.397263 3.948812 3.456648 2.138342 11 C 4.214587 3.760834 2.462244 1.370543 2.456647 12 H 4.925667 4.220518 2.780414 2.171429 3.457355 13 H 4.860721 4.631881 3.451682 2.152213 2.710286 14 C 3.695576 2.459902 1.371858 2.471954 3.770184 15 H 4.604038 3.444236 2.163447 2.797114 4.233105 16 H 4.052142 2.705876 2.149564 3.463965 4.644814 17 O 4.782962 4.138570 2.972011 2.602900 3.613063 18 S 4.804302 3.879813 2.889994 3.232674 4.359523 19 O 6.000365 4.913348 3.925173 4.444963 5.693857 6 7 8 9 10 6 C 0.000000 7 H 2.179467 0.000000 8 H 3.437633 2.491509 0.000000 9 H 2.135008 4.304889 5.002395 0.000000 10 H 1.087670 2.463469 4.306828 2.495359 0.000000 11 C 3.693354 5.303405 4.633342 2.660339 4.591052 12 H 4.615537 6.008943 4.923548 3.719296 5.570524 13 H 4.052877 5.923618 5.576213 2.462815 4.774962 14 C 4.228742 4.592828 2.663948 4.641319 5.314679 15 H 4.934663 5.556087 3.700486 4.940044 6.016137 16 H 4.875237 4.770900 2.453184 5.590369 5.935104 17 O 4.562634 5.784836 4.784417 3.949454 5.467996 18 S 5.013858 5.699559 4.209115 4.963789 5.993216 19 O 6.347399 6.850371 5.010394 6.298987 7.357825 11 12 13 14 15 11 C 0.000000 12 H 1.083915 0.000000 13 H 1.083780 1.811198 0.000000 14 C 2.882347 2.681900 3.949590 0.000000 15 H 2.706200 2.111826 3.734267 1.085077 0.000000 16 H 3.962549 3.710835 5.024579 1.082595 1.792945 17 O 2.077405 2.207251 2.489819 2.901062 2.876711 18 S 3.102481 2.985926 3.796366 2.349017 2.521713 19 O 4.146806 3.691683 4.849177 2.942363 2.809424 16 17 18 19 16 H 0.000000 17 O 3.730571 0.000000 18 S 2.810906 1.453943 0.000000 19 O 3.058261 2.598280 1.427875 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718749 -1.139528 -0.451114 2 6 0 -1.565627 -1.555281 0.124625 3 6 0 -0.584631 -0.606444 0.646331 4 6 0 -0.885359 0.815451 0.513804 5 6 0 -2.130373 1.197408 -0.143371 6 6 0 -3.010545 0.271660 -0.592902 7 1 0 -3.457859 -1.848858 -0.823968 8 1 0 -1.337060 -2.614436 0.236088 9 1 0 -2.327756 2.264923 -0.247993 10 1 0 -3.947521 0.553071 -1.068201 11 6 0 0.042937 1.765662 0.851077 12 1 0 0.867293 1.592642 1.533259 13 1 0 -0.066491 2.805148 0.564592 14 6 0 0.631611 -1.044428 1.105590 15 1 0 1.247200 -0.468913 1.789128 16 1 0 0.889619 -2.095642 1.125394 17 8 0 1.459266 1.186486 -0.553979 18 16 0 1.983937 -0.168575 -0.603789 19 8 0 3.254984 -0.651202 -0.167511 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113770 0.6908586 0.5919452 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 337.3166173406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo guess TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000276 -0.000002 0.000066 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778326994E-02 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001392 0.000002014 -0.000000584 2 6 0.000001826 0.000000298 0.000001146 3 6 -0.000003703 0.000002984 -0.000003165 4 6 -0.000009594 -0.000009414 -0.000000278 5 6 0.000003074 0.000000855 0.000002847 6 6 -0.000000746 -0.000002909 -0.000000669 7 1 0.000000053 0.000000004 -0.000000016 8 1 0.000000017 0.000000046 -0.000000133 9 1 -0.000000092 -0.000000067 0.000000029 10 1 0.000000082 0.000000007 0.000000002 11 6 0.000018638 0.000000704 -0.000014726 12 1 -0.000001399 -0.000000227 0.000003431 13 1 -0.000002660 0.000001754 0.000003009 14 6 0.000006706 0.000003498 -0.000001145 15 1 -0.000000426 -0.000000811 -0.000001148 16 1 0.000000334 0.000001135 -0.000000875 17 8 -0.000008002 0.000012735 0.000007335 18 16 -0.000002055 -0.000012477 0.000004352 19 8 -0.000000660 -0.000000128 0.000000587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018638 RMS 0.000004907 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 0.000025176 RMS 0.000005217 Search for a saddle point. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08574 0.00544 0.00735 0.00884 0.01114 Eigenvalues --- 0.01656 0.01880 0.02242 0.02280 0.02430 Eigenvalues --- 0.02587 0.02776 0.03045 0.03252 0.04323 Eigenvalues --- 0.04960 0.06452 0.07045 0.07895 0.08482 Eigenvalues --- 0.10282 0.10723 0.10945 0.11136 0.11212 Eigenvalues --- 0.11421 0.14196 0.14848 0.15032 0.16483 Eigenvalues --- 0.20071 0.23874 0.25838 0.26252 0.26374 Eigenvalues --- 0.26662 0.27399 0.27501 0.27972 0.28061 Eigenvalues --- 0.29294 0.40567 0.41607 0.42511 0.45498 Eigenvalues --- 0.49706 0.62062 0.63725 0.66934 0.70771 Eigenvalues --- 0.87278 Eigenvectors required to have negative eigenvalues: R15 D19 D17 R18 A29 1 -0.72570 0.28795 0.24489 0.21510 -0.16534 D25 R7 R9 R6 D28 1 -0.16422 0.15472 0.13794 -0.13502 -0.13074 RFO step: Lambda0=8.937223045D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008526 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R2 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76108 0.00000 0.00000 0.00001 0.00001 2.76109 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75782 -0.00001 0.00000 0.00002 0.00002 2.75784 R7 2.59244 0.00000 0.00000 -0.00003 -0.00003 2.59241 R8 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R9 2.58995 0.00001 0.00000 -0.00001 -0.00001 2.58994 R10 2.55902 0.00000 0.00000 0.00000 0.00000 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R14 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R15 3.92573 -0.00002 0.00000 0.00020 0.00020 3.92593 R16 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R17 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R18 2.74755 0.00001 0.00000 -0.00002 -0.00002 2.74754 R19 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10302 0.00001 0.00000 0.00000 0.00000 2.10302 A9 2.12252 -0.00001 0.00000 0.00000 0.00000 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11015 -0.00001 0.00000 0.00001 0.00001 2.11016 A12 2.10299 0.00001 0.00000 0.00000 0.00000 2.10298 A13 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11724 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A20 2.13121 0.00000 0.00000 0.00000 0.00000 2.13121 A21 1.67302 -0.00002 0.00000 0.00005 0.00005 1.67307 A22 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A23 1.43302 0.00000 0.00000 -0.00010 -0.00010 1.43291 A24 1.72891 0.00002 0.00000 0.00008 0.00008 1.72899 A25 2.14662 0.00000 0.00000 0.00002 0.00002 2.14664 A26 2.12636 0.00000 0.00000 0.00002 0.00002 2.12638 A27 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A28 2.12826 -0.00003 0.00000 0.00000 0.00000 2.12826 A29 2.24692 0.00000 0.00000 0.00004 0.00004 2.24696 D1 0.02013 0.00000 0.00000 0.00000 0.00000 0.02013 D2 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D3 -3.12233 0.00000 0.00000 0.00000 0.00000 -3.12233 D4 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D5 -0.00486 0.00000 0.00000 0.00001 0.00001 -0.00485 D6 3.13479 0.00000 0.00000 0.00001 0.00001 3.13480 D7 3.13758 0.00000 0.00000 0.00001 0.00001 3.13759 D8 -0.00596 0.00000 0.00000 0.00001 0.00001 -0.00595 D9 -0.01002 0.00000 0.00000 -0.00002 -0.00002 -0.01004 D10 -3.02976 0.00000 0.00000 -0.00005 -0.00005 -3.02981 D11 -3.13208 0.00000 0.00000 -0.00002 -0.00002 -3.13210 D12 0.13136 0.00000 0.00000 -0.00005 -0.00005 0.13131 D13 -0.01412 0.00000 0.00000 0.00003 0.00003 -0.01409 D14 -3.02251 0.00000 0.00000 0.00001 0.00001 -3.02250 D15 3.00418 0.00000 0.00000 0.00006 0.00006 3.00424 D16 -0.00422 0.00000 0.00000 0.00005 0.00005 -0.00417 D17 -2.77209 0.00000 0.00000 -0.00013 -0.00013 -2.77222 D18 -0.03361 0.00000 0.00000 0.00003 0.00003 -0.03359 D19 0.49643 0.00000 0.00000 -0.00016 -0.00016 0.49627 D20 -3.04828 0.00000 0.00000 -0.00001 -0.00001 -3.04829 D21 0.02958 0.00000 0.00000 -0.00002 -0.00002 0.02955 D22 -3.12318 0.00000 0.00000 -0.00002 -0.00002 -3.12320 D23 3.03854 0.00000 0.00000 -0.00001 -0.00001 3.03853 D24 -0.11422 0.00000 0.00000 0.00000 0.00000 -0.11422 D25 -0.39438 0.00000 0.00000 0.00005 0.00005 -0.39434 D26 2.90368 0.00000 0.00000 0.00008 0.00008 2.90376 D27 1.07892 -0.00001 0.00000 -0.00005 -0.00005 1.07888 D28 2.88351 0.00000 0.00000 0.00003 0.00003 2.88354 D29 -0.10161 0.00000 0.00000 0.00006 0.00006 -0.10155 D30 -1.92637 -0.00001 0.00000 -0.00006 -0.00006 -1.92643 D31 -0.02044 0.00000 0.00000 0.00000 0.00000 -0.02044 D32 3.12318 0.00000 0.00000 0.00000 0.00000 3.12318 D33 3.13280 0.00000 0.00000 0.00000 0.00000 3.13280 D34 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D35 -0.98863 0.00000 0.00000 0.00023 0.00023 -0.98840 D36 1.16864 0.00000 0.00000 0.00022 0.00022 1.16887 D37 3.13247 0.00000 0.00000 0.00020 0.00020 3.13268 D38 -1.82027 0.00000 0.00000 -0.00021 -0.00021 -1.82047 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000441 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy= 1.374046D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,14) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0877 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0839 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0838 -DE/DX = 0.0 ! ! R15 R(11,17) 2.0774 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0851 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0826 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4539 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8243 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5295 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6461 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6094 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3785 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0024 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5123 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.4943 -DE/DX = 0.0 ! ! A9 A(4,3,14) 121.6114 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1584 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9028 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4922 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.9992 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1829 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.9394 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8776 -DE/DX = 0.0 ! ! A19 A(4,11,12) 124.0099 -DE/DX = 0.0 ! ! A20 A(4,11,13) 122.1093 -DE/DX = 0.0 ! ! A21 A(4,11,17) 95.8571 -DE/DX = 0.0 ! ! A22 A(12,11,13) 113.3444 -DE/DX = 0.0 ! ! A23 A(12,11,17) 82.1057 -DE/DX = 0.0 ! ! A24 A(13,11,17) 99.0592 -DE/DX = 0.0 ! ! A25 A(3,14,15) 122.992 -DE/DX = 0.0 ! ! A26 A(3,14,16) 121.8315 -DE/DX = 0.0 ! ! A27 A(15,14,16) 111.61 -DE/DX = 0.0 ! ! A28 A(11,17,18) 121.9403 -DE/DX = 0.0 ! ! A29 A(17,18,19) 128.7391 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1536 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9856 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.8965 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0645 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2783 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.6102 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.77 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.3415 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5741 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -173.5926 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.4549 -DE/DX = 0.0 ! ! D12 D(8,2,3,14) 7.5266 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8091 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.1773 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 172.1266 -DE/DX = 0.0 ! ! D16 D(14,3,4,11) -0.2416 -DE/DX = 0.0 ! ! D17 D(2,3,14,15) -158.8288 -DE/DX = 0.0 ! ! D18 D(2,3,14,16) -1.9259 -DE/DX = 0.0 ! ! D19 D(4,3,14,15) 28.4435 -DE/DX = 0.0 ! ! D20 D(4,3,14,16) -174.6536 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6947 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -178.945 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.0955 -DE/DX = 0.0 ! ! D24 D(11,4,5,9) -6.5443 -DE/DX = 0.0 ! ! D25 D(3,4,11,12) -22.5964 -DE/DX = 0.0 ! ! D26 D(3,4,11,13) 166.3685 -DE/DX = 0.0 ! ! D27 D(3,4,11,17) 61.8177 -DE/DX = 0.0 ! ! D28 D(5,4,11,12) 165.2132 -DE/DX = 0.0 ! ! D29 D(5,4,11,13) -5.8219 -DE/DX = 0.0 ! ! D30 D(5,4,11,17) -110.3727 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1712 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 178.9448 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.496 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.388 -DE/DX = 0.0 ! ! D35 D(4,11,17,18) -56.6441 -DE/DX = 0.0 ! ! D36 D(12,11,17,18) 66.9583 -DE/DX = 0.0 ! ! D37 D(13,11,17,18) 179.4776 -DE/DX = 0.0 ! ! D38 D(11,17,18,19) -104.2935 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738240 -1.092958 -0.475887 2 6 0 -1.593090 -1.541749 0.090888 3 6 0 -0.595823 -0.622251 0.633846 4 6 0 -0.871215 0.807339 0.532784 5 6 0 -2.108782 1.225783 -0.116188 6 6 0 -3.004884 0.325977 -0.586443 7 1 0 -3.489526 -1.780633 -0.864636 8 1 0 -1.383406 -2.607001 0.178912 9 1 0 -2.287144 2.298686 -0.197178 10 1 0 -3.936377 0.634423 -1.055707 11 6 0 0.073520 1.733234 0.891367 12 1 0 0.894178 1.530546 1.569829 13 1 0 -0.017263 2.780592 0.627968 14 6 0 0.612129 -1.091803 1.083699 15 1 0 1.237313 -0.542586 1.780045 16 1 0 0.851458 -2.147606 1.080273 17 8 0 1.480402 1.160329 -0.525699 18 16 0 1.981021 -0.202383 -0.605369 19 8 0 3.242995 -0.717021 -0.179463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.458257 1.461103 0.000000 4 C 2.848567 2.496917 1.459378 0.000000 5 C 2.429437 2.822774 2.503363 1.458709 0.000000 6 C 1.447999 2.437282 2.862136 2.457015 1.354175 7 H 1.090162 2.136951 3.458441 3.937758 3.391927 8 H 2.134634 1.089255 2.183227 3.470631 3.911967 9 H 3.432844 3.913264 3.476067 2.182158 1.090639 10 H 2.180726 3.397263 3.948812 3.456648 2.138342 11 C 4.214587 3.760834 2.462244 1.370543 2.456647 12 H 4.925667 4.220518 2.780414 2.171429 3.457355 13 H 4.860721 4.631881 3.451682 2.152213 2.710286 14 C 3.695576 2.459902 1.371858 2.471954 3.770184 15 H 4.604038 3.444236 2.163447 2.797114 4.233105 16 H 4.052142 2.705876 2.149564 3.463965 4.644814 17 O 4.782962 4.138570 2.972011 2.602900 3.613063 18 S 4.804302 3.879813 2.889994 3.232674 4.359523 19 O 6.000365 4.913348 3.925173 4.444963 5.693857 6 7 8 9 10 6 C 0.000000 7 H 2.179467 0.000000 8 H 3.437633 2.491509 0.000000 9 H 2.135008 4.304889 5.002395 0.000000 10 H 1.087670 2.463469 4.306828 2.495359 0.000000 11 C 3.693354 5.303405 4.633342 2.660339 4.591052 12 H 4.615537 6.008943 4.923548 3.719296 5.570524 13 H 4.052877 5.923618 5.576213 2.462815 4.774962 14 C 4.228742 4.592828 2.663948 4.641319 5.314679 15 H 4.934663 5.556087 3.700486 4.940044 6.016137 16 H 4.875237 4.770900 2.453184 5.590369 5.935104 17 O 4.562634 5.784836 4.784417 3.949454 5.467996 18 S 5.013858 5.699559 4.209115 4.963789 5.993216 19 O 6.347399 6.850371 5.010394 6.298987 7.357825 11 12 13 14 15 11 C 0.000000 12 H 1.083915 0.000000 13 H 1.083780 1.811198 0.000000 14 C 2.882347 2.681900 3.949590 0.000000 15 H 2.706200 2.111826 3.734267 1.085077 0.000000 16 H 3.962549 3.710835 5.024579 1.082595 1.792945 17 O 2.077405 2.207251 2.489819 2.901062 2.876711 18 S 3.102481 2.985926 3.796366 2.349017 2.521713 19 O 4.146806 3.691683 4.849177 2.942363 2.809424 16 17 18 19 16 H 0.000000 17 O 3.730571 0.000000 18 S 2.810906 1.453943 0.000000 19 O 3.058261 2.598280 1.427875 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718749 -1.139528 -0.451114 2 6 0 -1.565627 -1.555281 0.124625 3 6 0 -0.584631 -0.606444 0.646331 4 6 0 -0.885359 0.815451 0.513804 5 6 0 -2.130373 1.197408 -0.143371 6 6 0 -3.010545 0.271660 -0.592902 7 1 0 -3.457859 -1.848858 -0.823968 8 1 0 -1.337060 -2.614436 0.236088 9 1 0 -2.327756 2.264923 -0.247993 10 1 0 -3.947521 0.553071 -1.068201 11 6 0 0.042937 1.765662 0.851077 12 1 0 0.867293 1.592642 1.533259 13 1 0 -0.066491 2.805148 0.564592 14 6 0 0.631611 -1.044428 1.105590 15 1 0 1.247200 -0.468913 1.789128 16 1 0 0.889619 -2.095642 1.125394 17 8 0 1.459266 1.186486 -0.553979 18 16 0 1.983937 -0.168575 -0.603789 19 8 0 3.254984 -0.651202 -0.167511 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113770 0.6908586 0.5919452 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28861 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055095 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259803 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795476 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142572 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069767 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221148 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858728 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839413 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856679 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845513 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089120 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852408 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852235 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.543477 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.821415 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823307 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.638809 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.801844 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.633191 Mulliken charges: 1 1 C -0.055095 2 C -0.259803 3 C 0.204524 4 C -0.142572 5 C -0.069767 6 C -0.221148 7 H 0.141272 8 H 0.160587 9 H 0.143321 10 H 0.154487 11 C -0.089120 12 H 0.147592 13 H 0.147765 14 C -0.543477 15 H 0.178585 16 H 0.176693 17 O -0.638809 18 S 1.198156 19 O -0.633191 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086177 2 C -0.099215 3 C 0.204524 4 C -0.142572 5 C 0.073554 6 C -0.066661 11 C 0.206237 14 C -0.188199 17 O -0.638809 18 S 1.198156 19 O -0.633191 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9004 N-N= 3.373166173406D+02 E-N=-6.031500294144D+02 KE=-3.430472222248D+01 1|1| IMPERIAL COLLEGE-CHWS-140|FTS|RPM6|ZDO|C8H8O2S1|TP1414|10-Feb-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||exo guess TS PM6||0,1|C,-2.7382404517,-1.0929582129,-0.47 58874165|C,-1.5930902504,-1.5417493465,0.0908877985|C,-0.5958229993,-0 .6222513881,0.6338462517|C,-0.8712151159,0.807339272,0.5327835076|C,-2 .1087818199,1.2257832476,-0.1161881481|C,-3.004884201,0.3259774933,-0. 5864434364|H,-3.4895261048,-1.7806332924,-0.8646361685|H,-1.3834057386 ,-2.6070005886,0.1789124011|H,-2.2871439399,2.2986863993,-0.1971778204 |H,-3.9363765729,0.6344225578,-1.0557074542|C,0.0735201544,1.733233784 ,0.8913669453|H,0.8941781205,1.5305462468,1.5698285478|H,-0.0172628449 ,2.7805918146,0.6279683917|C,0.6121288256,-1.0918027027,1.0836988184|H ,1.2373126792,-0.5425859473,1.780044625|H,0.8514581564,-2.147606204,1. 0802734091|O,1.4804019797,1.1603294063,-0.5256991793|S,1.9810207553,-0 .202382942,-0.6053688397|O,3.242995368,-0.717020597,-0.1794632331||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=3.781e-009|RMSF=4.9 07e-006|Dipole=-1.105531,0.2426042,-0.1450659|PG=C01 [X(C8H8O2S1)]||@ MISERY NO LONGER LOVES COMPANY. NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 10 14:45:04 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo guess TS PM6.chk" ---------------- exo guess TS PM6 ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.7382404517,-1.0929582129,-0.4758874165 C,0,-1.5930902504,-1.5417493465,0.0908877985 C,0,-0.5958229993,-0.6222513881,0.6338462517 C,0,-0.8712151159,0.807339272,0.5327835076 C,0,-2.1087818199,1.2257832476,-0.1161881481 C,0,-3.004884201,0.3259774933,-0.5864434364 H,0,-3.4895261048,-1.7806332924,-0.8646361685 H,0,-1.3834057386,-2.6070005886,0.1789124011 H,0,-2.2871439399,2.2986863993,-0.1971778204 H,0,-3.9363765729,0.6344225578,-1.0557074542 C,0,0.0735201544,1.733233784,0.8913669453 H,0,0.8941781205,1.5305462468,1.5698285478 H,0,-0.0172628449,2.7805918146,0.6279683917 C,0,0.6121288256,-1.0918027027,1.0836988184 H,0,1.2373126792,-0.5425859473,1.780044625 H,0,0.8514581564,-2.147606204,1.0802734091 O,0,1.4804019797,1.1603294063,-0.5256991793 S,0,1.9810207553,-0.202382942,-0.6053688397 O,0,3.242995368,-0.717020597,-0.1794632331 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.3719 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0839 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0838 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.0774 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0851 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0826 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4539 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8243 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5295 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6461 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6094 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3785 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0024 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5123 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.4943 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 121.6114 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1584 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9028 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4922 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6885 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.9992 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3092 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1829 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.9394 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.8776 calculate D2E/DX2 analytically ! ! A19 A(4,11,12) 124.0099 calculate D2E/DX2 analytically ! ! A20 A(4,11,13) 122.1093 calculate D2E/DX2 analytically ! ! A21 A(4,11,17) 95.8571 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 113.3444 calculate D2E/DX2 analytically ! ! A23 A(12,11,17) 82.1057 calculate D2E/DX2 analytically ! ! A24 A(13,11,17) 99.0592 calculate D2E/DX2 analytically ! ! A25 A(3,14,15) 122.992 calculate D2E/DX2 analytically ! ! A26 A(3,14,16) 121.8315 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 111.61 calculate D2E/DX2 analytically ! ! A28 A(11,17,18) 121.9403 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 128.7391 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1536 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9856 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -178.8965 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0645 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2783 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.6102 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.77 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.3415 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5741 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -173.5926 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.4549 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,14) 7.5266 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8091 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.1773 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) 172.1266 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,11) -0.2416 calculate D2E/DX2 analytically ! ! D17 D(2,3,14,15) -158.8288 calculate D2E/DX2 analytically ! ! D18 D(2,3,14,16) -1.9259 calculate D2E/DX2 analytically ! ! D19 D(4,3,14,15) 28.4435 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,16) -174.6536 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.6947 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -178.945 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.0955 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,9) -6.5443 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,12) -22.5964 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,13) 166.3685 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,17) 61.8177 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,12) 165.2132 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,13) -5.8219 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,17) -110.3727 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.1712 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 178.9448 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.496 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.388 calculate D2E/DX2 analytically ! ! D35 D(4,11,17,18) -56.6441 calculate D2E/DX2 analytically ! ! D36 D(12,11,17,18) 66.9583 calculate D2E/DX2 analytically ! ! D37 D(13,11,17,18) 179.4776 calculate D2E/DX2 analytically ! ! D38 D(11,17,18,19) -104.2935 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 -2.738240 -1.092958 -0.475887 2 6 0 -1.593090 -1.541749 0.090888 3 6 0 -0.595823 -0.622251 0.633846 4 6 0 -0.871215 0.807339 0.532784 5 6 0 -2.108782 1.225783 -0.116188 6 6 0 -3.004884 0.325977 -0.586443 7 1 0 -3.489526 -1.780633 -0.864636 8 1 0 -1.383406 -2.607001 0.178912 9 1 0 -2.287144 2.298686 -0.197178 10 1 0 -3.936377 0.634423 -1.055707 11 6 0 0.073520 1.733234 0.891367 12 1 0 0.894178 1.530546 1.569829 13 1 0 -0.017263 2.780592 0.627968 14 6 0 0.612129 -1.091803 1.083699 15 1 0 1.237313 -0.542586 1.780045 16 1 0 0.851458 -2.147606 1.080273 17 8 0 1.480402 1.160329 -0.525699 18 16 0 1.981021 -0.202383 -0.605369 19 8 0 3.242995 -0.717021 -0.179463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.458257 1.461103 0.000000 4 C 2.848567 2.496917 1.459378 0.000000 5 C 2.429437 2.822774 2.503363 1.458709 0.000000 6 C 1.447999 2.437282 2.862136 2.457015 1.354175 7 H 1.090162 2.136951 3.458441 3.937758 3.391927 8 H 2.134634 1.089255 2.183227 3.470631 3.911967 9 H 3.432844 3.913264 3.476067 2.182158 1.090639 10 H 2.180726 3.397263 3.948812 3.456648 2.138342 11 C 4.214587 3.760834 2.462244 1.370543 2.456647 12 H 4.925667 4.220518 2.780414 2.171429 3.457355 13 H 4.860721 4.631881 3.451682 2.152213 2.710286 14 C 3.695576 2.459902 1.371858 2.471954 3.770184 15 H 4.604038 3.444236 2.163447 2.797114 4.233105 16 H 4.052142 2.705876 2.149564 3.463965 4.644814 17 O 4.782962 4.138570 2.972011 2.602900 3.613063 18 S 4.804302 3.879813 2.889994 3.232674 4.359523 19 O 6.000365 4.913348 3.925173 4.444963 5.693857 6 7 8 9 10 6 C 0.000000 7 H 2.179467 0.000000 8 H 3.437633 2.491509 0.000000 9 H 2.135008 4.304889 5.002395 0.000000 10 H 1.087670 2.463469 4.306828 2.495359 0.000000 11 C 3.693354 5.303405 4.633342 2.660339 4.591052 12 H 4.615537 6.008943 4.923548 3.719296 5.570524 13 H 4.052877 5.923618 5.576213 2.462815 4.774962 14 C 4.228742 4.592828 2.663948 4.641319 5.314679 15 H 4.934663 5.556087 3.700486 4.940044 6.016137 16 H 4.875237 4.770900 2.453184 5.590369 5.935104 17 O 4.562634 5.784836 4.784417 3.949454 5.467996 18 S 5.013858 5.699559 4.209115 4.963789 5.993216 19 O 6.347399 6.850371 5.010394 6.298987 7.357825 11 12 13 14 15 11 C 0.000000 12 H 1.083915 0.000000 13 H 1.083780 1.811198 0.000000 14 C 2.882347 2.681900 3.949590 0.000000 15 H 2.706200 2.111826 3.734267 1.085077 0.000000 16 H 3.962549 3.710835 5.024579 1.082595 1.792945 17 O 2.077405 2.207251 2.489819 2.901062 2.876711 18 S 3.102481 2.985926 3.796366 2.349017 2.521713 19 O 4.146806 3.691683 4.849177 2.942363 2.809424 16 17 18 19 16 H 0.000000 17 O 3.730571 0.000000 18 S 2.810906 1.453943 0.000000 19 O 3.058261 2.598280 1.427875 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718749 -1.139528 -0.451114 2 6 0 -1.565627 -1.555281 0.124625 3 6 0 -0.584631 -0.606444 0.646331 4 6 0 -0.885359 0.815451 0.513804 5 6 0 -2.130373 1.197408 -0.143371 6 6 0 -3.010545 0.271660 -0.592902 7 1 0 -3.457859 -1.848858 -0.823968 8 1 0 -1.337060 -2.614436 0.236088 9 1 0 -2.327756 2.264923 -0.247993 10 1 0 -3.947521 0.553071 -1.068201 11 6 0 0.042937 1.765662 0.851077 12 1 0 0.867293 1.592642 1.533259 13 1 0 -0.066491 2.805148 0.564592 14 6 0 0.631611 -1.044428 1.105590 15 1 0 1.247200 -0.468913 1.789128 16 1 0 0.889619 -2.095642 1.125394 17 8 0 1.459266 1.186486 -0.553979 18 16 0 1.983937 -0.168575 -0.603789 19 8 0 3.254984 -0.651202 -0.167511 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113770 0.6908586 0.5919452 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 337.3166173406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo guess TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778327238E-02 A.U. after 2 cycles NFock= 1 Conv=0.36D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28861 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055095 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259803 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795476 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142572 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069767 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221148 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858728 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839413 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856679 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845513 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089120 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852408 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852235 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.543477 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.821415 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823307 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.638809 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.801844 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.633191 Mulliken charges: 1 1 C -0.055095 2 C -0.259803 3 C 0.204524 4 C -0.142572 5 C -0.069767 6 C -0.221148 7 H 0.141272 8 H 0.160587 9 H 0.143321 10 H 0.154487 11 C -0.089120 12 H 0.147592 13 H 0.147765 14 C -0.543477 15 H 0.178585 16 H 0.176693 17 O -0.638809 18 S 1.198156 19 O -0.633191 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086177 2 C -0.099215 3 C 0.204524 4 C -0.142572 5 C 0.073554 6 C -0.066661 11 C 0.206237 14 C -0.188199 17 O -0.638809 18 S 1.198156 19 O -0.633191 APT charges: 1 1 C 0.118612 2 C -0.407819 3 C 0.488964 4 C -0.430180 5 C 0.039202 6 C -0.439013 7 H 0.172897 8 H 0.183926 9 H 0.161255 10 H 0.201006 11 C 0.039432 12 H 0.129416 13 H 0.185734 14 C -0.885611 15 H 0.186822 16 H 0.227718 17 O -0.536315 18 S 1.399860 19 O -0.835925 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291509 2 C -0.223892 3 C 0.488964 4 C -0.430180 5 C 0.200456 6 C -0.238006 11 C 0.354581 14 C -0.471071 17 O -0.536315 18 S 1.399860 19 O -0.835925 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9004 N-N= 3.373166173406D+02 E-N=-6.031500294154D+02 KE=-3.430472222175D+01 Exact polarizability: 159.978 -11.122 117.254 17.450 0.062 47.191 Approx polarizability: 127.269 -14.941 106.598 18.808 -1.834 37.928 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -351.7837 -1.4153 -0.4276 -0.1165 0.3750 0.5470 Low frequencies --- 1.3341 66.1134 96.0158 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2714781 37.4149568 41.2724769 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -351.7837 66.1134 96.0158 Red. masses -- 7.2556 7.5121 5.8483 Frc consts -- 0.5290 0.0193 0.0318 IR Inten -- 33.3699 3.0373 0.9187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 2 6 0.02 0.02 0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 3 6 0.00 0.02 -0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.09 4 6 0.02 -0.06 -0.06 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 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 1 0.00 0.00 0.03 -0.14 0.08 0.04 -0.34 -0.01 0.43 8 1 0.00 0.02 0.03 0.00 0.01 -0.29 -0.24 -0.04 0.21 9 1 0.05 -0.01 0.02 -0.12 0.04 0.27 0.11 -0.03 -0.33 10 1 0.00 0.03 0.05 -0.23 0.09 0.38 -0.11 0.00 0.04 11 6 0.31 -0.10 -0.29 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 12 1 -0.02 -0.04 0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 13 1 0.39 -0.14 -0.47 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 14 6 0.20 0.08 -0.27 -0.02 -0.07 -0.13 -0.04 -0.07 -0.15 15 1 -0.04 -0.06 0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 16 1 0.14 0.06 -0.26 -0.04 -0.07 -0.18 -0.06 -0.07 -0.18 17 8 -0.23 0.06 0.24 -0.04 -0.11 -0.24 0.18 0.11 0.17 18 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 0.13 0.10 0.00 19 8 -0.02 0.05 0.02 0.12 0.22 0.34 0.09 -0.04 -0.03 4 5 6 A A A Frequencies -- 107.7864 158.3607 218.3089 Red. masses -- 4.9990 13.1318 5.5492 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9393 6.9541 38.8485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.04 0.05 -0.05 0.08 0.02 -0.01 0.06 2 6 -0.13 -0.02 0.16 0.07 -0.05 0.03 0.03 0.05 0.09 3 6 -0.03 -0.08 0.08 0.10 -0.04 -0.05 0.05 0.10 -0.06 4 6 0.06 -0.06 0.06 0.11 -0.03 -0.01 -0.09 0.09 0.07 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 1 -0.11 0.09 0.08 0.00 -0.05 0.16 0.01 -0.05 0.16 8 1 -0.27 -0.04 0.32 0.07 -0.05 0.05 0.03 0.06 0.21 9 1 0.29 0.02 -0.22 0.12 -0.04 -0.06 -0.09 0.02 -0.07 10 1 0.24 0.12 -0.33 0.08 -0.04 0.04 0.08 -0.08 -0.25 11 6 0.07 -0.10 0.12 0.07 -0.03 0.05 -0.18 0.11 0.22 12 1 0.06 -0.16 0.12 0.11 -0.06 0.00 -0.12 0.06 0.13 13 1 0.11 -0.09 0.17 0.04 -0.01 0.13 -0.22 0.13 0.33 14 6 -0.03 -0.14 0.02 0.11 -0.04 -0.13 0.18 0.13 -0.32 15 1 0.06 -0.17 -0.05 0.17 -0.08 -0.15 0.15 0.08 -0.22 16 1 -0.07 -0.15 -0.02 0.16 -0.04 -0.20 0.17 0.13 -0.37 17 8 -0.16 -0.04 -0.10 0.12 0.22 -0.12 -0.04 -0.13 0.09 18 16 -0.03 0.01 -0.06 -0.11 0.14 -0.18 0.01 -0.13 -0.06 19 8 0.03 0.25 0.04 -0.47 -0.23 0.49 0.04 0.00 0.08 7 8 9 A A A Frequencies -- 239.2878 291.8220 304.0116 Red. masses -- 3.7029 10.5490 10.8844 Frc consts -- 0.1249 0.5293 0.5927 IR Inten -- 8.2961 42.1474 109.5382 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.15 0.03 -0.01 -0.06 0.01 0.02 0.01 2 6 -0.12 0.00 0.18 0.00 0.00 -0.01 0.04 0.02 -0.05 3 6 -0.09 0.00 0.13 -0.05 0.02 0.06 -0.01 0.03 0.03 4 6 -0.08 -0.01 0.12 -0.01 0.02 -0.06 -0.04 0.01 -0.02 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 1 0.13 -0.01 -0.33 0.10 -0.02 -0.19 0.02 0.02 0.00 8 1 -0.22 0.00 0.38 0.04 0.00 -0.04 0.10 0.03 -0.16 9 1 -0.24 -0.01 0.42 -0.07 0.00 0.03 0.05 0.03 -0.16 10 1 0.10 0.00 -0.25 -0.12 -0.03 0.18 -0.08 0.00 0.11 11 6 0.03 -0.02 -0.14 0.07 -0.05 -0.06 0.05 -0.07 0.01 12 1 0.06 0.05 -0.14 -0.05 -0.10 0.09 -0.14 -0.14 0.24 13 1 0.06 -0.05 -0.28 0.23 -0.06 -0.18 0.19 -0.07 -0.04 14 6 0.00 0.00 -0.08 -0.09 0.06 0.19 -0.05 0.12 0.18 15 1 0.06 -0.04 -0.11 -0.02 0.23 -0.03 -0.02 0.30 -0.02 16 1 0.00 0.00 -0.16 -0.11 0.08 0.43 0.03 0.15 0.34 17 8 0.05 0.03 -0.01 0.26 0.00 0.39 -0.47 -0.19 0.20 18 16 0.08 0.04 -0.04 -0.08 -0.16 -0.30 0.25 0.13 -0.20 19 8 0.02 -0.06 0.03 0.00 0.31 0.11 -0.01 -0.22 0.09 10 11 12 A A A Frequencies -- 348.0504 419.6493 436.5637 Red. masses -- 2.7380 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6228 4.4570 8.3237 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 0.07 -0.09 -0.06 -0.08 -0.05 0.15 2 6 0.03 0.03 0.00 0.03 0.04 0.07 0.08 0.02 -0.13 3 6 0.05 0.01 0.04 -0.06 0.15 0.03 -0.03 0.07 -0.01 4 6 0.06 0.02 0.02 0.00 0.15 -0.06 -0.08 0.07 0.14 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 1 0.04 0.00 0.00 0.20 -0.14 -0.22 -0.21 -0.07 0.48 8 1 0.04 0.03 -0.03 0.12 0.06 0.14 0.23 0.04 -0.29 9 1 0.05 -0.01 -0.03 -0.13 -0.02 -0.16 -0.08 -0.02 -0.02 10 1 0.01 0.01 0.05 -0.14 -0.16 0.24 0.24 -0.07 -0.47 11 6 -0.10 0.21 -0.11 0.13 -0.01 0.09 0.09 -0.01 -0.03 12 1 -0.06 0.48 -0.10 0.04 -0.28 0.13 0.11 -0.07 -0.06 13 1 -0.29 0.14 -0.30 0.36 0.04 0.22 0.20 -0.02 -0.09 14 6 -0.03 -0.24 -0.01 -0.11 -0.08 -0.06 -0.08 -0.03 0.02 15 1 0.14 -0.46 0.00 0.06 -0.31 -0.04 -0.08 -0.15 0.11 16 1 -0.21 -0.29 -0.20 -0.34 -0.14 -0.22 -0.13 -0.04 -0.13 17 8 -0.05 -0.04 0.10 -0.01 0.00 -0.03 0.02 0.01 0.00 18 16 0.00 0.01 -0.02 0.00 0.01 0.01 0.01 0.00 -0.01 19 8 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 448.2753 489.4008 558.2164 Red. masses -- 2.8239 4.8024 6.7800 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.6055 0.5121 1.3804 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 0.16 0.08 -0.25 -0.04 -0.13 2 6 0.02 0.02 -0.06 0.13 0.14 0.06 -0.12 0.33 -0.05 3 6 -0.09 -0.02 0.22 0.18 0.02 0.08 0.15 0.05 0.05 4 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 0.16 0.02 0.06 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 1 0.11 0.02 -0.24 0.18 0.03 0.17 -0.10 -0.22 -0.05 8 1 0.16 0.01 -0.39 0.03 0.11 0.03 -0.13 0.31 0.00 9 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 0.01 -0.33 0.05 10 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 -0.18 0.17 -0.07 11 6 -0.03 -0.03 -0.02 -0.08 -0.20 -0.04 0.12 0.08 0.09 12 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 0.14 0.10 0.08 13 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 0.07 0.09 0.12 14 6 0.05 0.04 -0.07 0.14 -0.15 0.09 0.15 0.00 0.09 15 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 0.15 -0.01 0.10 16 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 0.13 0.00 0.11 17 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 0.01 -0.01 18 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 19 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 16 17 18 A A A Frequencies -- 707.5675 712.6976 747.5127 Red. masses -- 1.4232 1.7248 1.1258 Frc consts -- 0.4198 0.5162 0.3706 IR Inten -- 21.3504 0.7186 7.5475 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 -0.01 2 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 3 6 -0.05 -0.01 0.10 -0.07 -0.01 0.16 -0.03 0.00 0.05 4 6 0.05 -0.01 -0.11 0.07 0.00 -0.13 0.02 -0.01 -0.05 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 1 -0.08 0.01 0.14 0.06 0.01 -0.12 -0.05 0.00 0.09 8 1 0.05 -0.01 -0.12 0.23 -0.01 -0.49 -0.04 -0.01 0.08 9 1 -0.17 0.00 0.37 -0.04 0.00 0.09 -0.05 0.00 0.10 10 1 -0.02 0.01 0.08 0.10 0.00 -0.21 -0.05 0.01 0.10 11 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 -0.01 12 1 -0.40 0.08 0.52 0.20 -0.09 -0.27 0.13 -0.04 -0.18 13 1 0.31 -0.08 -0.43 -0.23 0.11 0.45 -0.15 0.05 0.24 14 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 0.04 0.04 15 1 0.02 -0.03 0.01 0.23 0.07 -0.29 -0.29 -0.19 0.47 16 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 0.28 0.09 -0.62 17 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 -0.01 0.01 18 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.7911 822.3799 855.4528 Red. masses -- 1.2855 5.2306 2.8849 Frc consts -- 0.5016 2.0842 1.2439 IR Inten -- 51.6954 5.3848 28.6737 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 -0.04 -0.04 -0.02 2 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 -0.06 -0.14 -0.04 3 6 0.03 0.00 -0.05 0.09 0.04 0.07 0.07 -0.11 0.04 4 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 0.01 0.13 0.02 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 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 -0.12 0.05 -0.04 8 1 0.11 0.01 -0.21 0.00 0.21 0.10 -0.17 -0.16 -0.04 9 1 0.14 0.01 -0.29 -0.14 0.17 0.01 -0.18 0.08 -0.14 10 1 0.30 0.00 -0.53 0.19 0.03 0.31 -0.08 -0.11 -0.05 11 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 0.07 0.12 0.01 12 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 0.13 -0.14 -0.11 13 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 0.50 0.13 -0.03 14 6 0.01 -0.01 0.03 0.14 -0.01 0.06 0.11 -0.09 0.04 15 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 0.10 0.18 -0.15 16 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 0.56 0.04 -0.05 17 8 0.00 0.01 -0.01 0.00 0.00 0.01 0.03 -0.12 0.03 18 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 19 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.07 0.04 -0.02 22 23 24 A A A Frequencies -- 893.3380 897.8424 945.4784 Red. masses -- 4.4579 1.6001 1.5382 Frc consts -- 2.0961 0.7600 0.8101 IR Inten -- 84.3415 16.2872 6.3009 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.03 0.00 -0.07 -0.03 -0.02 0.01 2 6 -0.06 -0.12 0.03 0.04 -0.04 -0.11 -0.02 -0.10 -0.03 3 6 0.02 -0.05 0.00 -0.04 -0.01 0.08 0.03 0.02 -0.02 4 6 -0.04 0.06 0.05 0.03 0.00 -0.06 0.02 0.00 0.01 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 1 -0.08 0.06 -0.08 -0.20 0.03 0.33 -0.02 0.06 -0.18 8 1 0.03 -0.13 -0.33 -0.31 -0.04 0.53 -0.08 -0.09 0.02 9 1 -0.25 0.07 0.09 0.22 0.00 -0.42 -0.10 0.04 0.12 10 1 -0.21 -0.10 0.26 0.16 0.01 -0.32 -0.01 -0.03 -0.11 11 6 0.06 0.11 0.02 0.00 0.03 0.00 0.06 -0.04 0.06 12 1 -0.05 0.10 0.16 -0.08 -0.04 0.08 0.17 0.38 -0.02 13 1 -0.05 0.17 0.30 0.03 0.06 0.10 -0.23 -0.12 -0.20 14 6 0.10 -0.08 0.04 0.02 0.01 0.00 0.05 0.11 0.05 15 1 -0.14 -0.12 0.31 0.15 -0.07 -0.06 0.46 -0.40 0.05 16 1 0.03 -0.09 0.35 -0.10 -0.02 0.02 -0.42 -0.05 -0.18 17 8 -0.10 0.29 -0.03 -0.02 0.05 -0.01 0.01 -0.02 0.00 18 16 -0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 0.01 0.00 19 8 0.19 -0.09 0.06 0.04 -0.02 0.01 -0.01 0.01 0.00 25 26 27 A A A Frequencies -- 955.6367 962.5816 985.6938 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0118 1.4696 3.7766 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 2 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 -0.05 -0.01 0.09 3 6 -0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 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 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 -0.30 0.01 0.57 8 1 -0.04 0.08 0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 9 1 -0.21 0.06 0.16 -0.23 -0.03 0.55 -0.13 -0.01 0.27 10 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 0.23 0.02 -0.43 11 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 12 1 0.21 0.45 -0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 13 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 0.04 0.01 0.01 14 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 0.01 0.01 0.00 15 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 16 1 0.31 0.04 0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 17 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 18 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1040.5409 1058.0271 1106.3713 Red. masses -- 1.3833 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.4920 19.8804 4.0106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.04 0.16 0.02 2 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.03 0.06 -0.01 3 6 -0.02 0.00 0.04 0.00 0.00 -0.01 -0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 0.04 -0.02 0.03 -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 1 -0.01 0.02 -0.03 0.00 -0.01 0.00 -0.07 0.29 -0.03 8 1 -0.07 -0.02 0.07 0.01 0.00 0.01 -0.53 -0.07 -0.28 9 1 -0.04 0.01 0.01 -0.03 0.01 0.02 -0.49 -0.18 -0.27 10 1 -0.01 -0.02 0.00 -0.01 -0.04 -0.02 0.04 -0.34 0.02 11 6 0.01 0.02 -0.01 0.08 -0.01 -0.09 0.01 -0.01 0.01 12 1 -0.07 0.02 0.10 -0.43 0.16 0.56 0.02 0.05 0.01 13 1 -0.06 0.04 0.11 -0.38 0.10 0.47 -0.05 -0.02 -0.02 14 6 0.08 0.01 -0.09 -0.02 -0.01 0.03 0.00 0.02 0.01 15 1 -0.43 -0.20 0.55 0.11 0.06 -0.15 0.06 -0.02 -0.02 16 1 -0.31 -0.08 0.54 0.11 0.02 -0.13 -0.05 0.00 -0.05 17 8 0.03 -0.05 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 18 16 0.03 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 19 8 -0.07 0.03 -0.02 -0.04 0.02 -0.01 -0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1166.9201 1178.5211 1194.4453 Red. masses -- 1.3701 11.5424 1.0587 Frc consts -- 1.0992 9.4454 0.8900 IR Inten -- 11.9937 266.7692 1.8197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.00 0.00 0.01 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 -0.01 -0.04 -0.01 4 6 -0.05 0.06 -0.04 0.00 -0.04 -0.01 -0.03 0.03 -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 1 -0.34 0.45 -0.17 0.13 -0.19 0.07 0.36 -0.48 0.18 8 1 0.29 0.02 0.15 -0.11 -0.02 -0.07 -0.24 -0.08 -0.12 9 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 -0.27 -0.05 -0.14 10 1 0.13 0.53 0.07 -0.05 -0.21 -0.02 0.14 0.63 0.08 11 6 0.00 -0.05 0.01 -0.04 0.05 0.06 0.01 0.00 0.00 12 1 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 0.04 0.01 13 1 -0.16 -0.07 -0.08 0.18 0.02 -0.14 -0.03 0.00 -0.01 14 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 15 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 0.03 -0.03 0.01 16 1 0.18 0.01 0.07 -0.03 -0.01 -0.25 -0.02 -0.01 0.00 17 8 0.00 0.01 0.00 -0.11 0.30 0.01 0.00 0.00 0.00 18 16 0.01 -0.01 0.00 0.29 -0.24 0.07 0.00 0.00 0.00 19 8 -0.02 0.01 -0.01 -0.47 0.18 -0.16 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1271.4445 1301.9198 1322.5801 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1461 1.2397 IR Inten -- 1.0049 27.1096 23.0342 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 -0.04 0.00 0.02 0.02 0.01 2 6 -0.01 0.03 -0.01 0.03 0.02 0.01 0.02 0.04 0.01 3 6 -0.04 -0.10 -0.03 0.05 -0.03 0.02 -0.03 -0.06 -0.02 4 6 0.06 -0.07 0.04 0.03 -0.04 0.02 -0.04 -0.03 -0.02 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 1 0.05 -0.05 0.03 -0.13 0.15 -0.06 -0.08 0.14 -0.04 8 1 0.60 0.19 0.30 -0.06 -0.01 -0.03 0.07 0.05 0.04 9 1 -0.57 -0.11 -0.29 -0.12 0.00 -0.06 0.21 0.05 0.11 10 1 -0.03 -0.08 -0.02 0.02 0.16 0.01 0.08 0.23 0.04 11 6 -0.01 0.03 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 12 1 -0.01 -0.08 -0.01 0.01 0.09 0.01 0.12 0.61 -0.01 13 1 0.10 0.04 0.03 0.15 0.04 0.09 0.52 0.14 0.33 14 6 -0.01 0.03 0.00 0.03 0.00 0.01 -0.02 0.02 0.00 15 1 0.11 -0.13 0.01 -0.33 0.51 -0.10 0.11 -0.16 0.02 16 1 -0.05 0.01 0.00 -0.57 -0.16 -0.36 0.10 0.04 0.07 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.6755 1382.1715 1448.0939 Red. masses -- 1.9050 1.9547 6.5206 Frc consts -- 2.0750 2.2001 8.0562 IR Inten -- 7.2000 14.5444 16.7481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.02 -0.01 0.14 -0.01 0.00 0.19 0.00 2 6 -0.08 -0.09 -0.04 -0.06 -0.01 -0.03 -0.18 -0.15 -0.09 3 6 0.04 0.09 0.03 -0.04 -0.09 -0.02 0.11 0.35 0.06 4 6 -0.08 0.06 -0.05 -0.07 0.07 -0.03 0.25 -0.28 0.12 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 1 0.28 -0.36 0.14 0.14 -0.09 0.07 0.29 -0.25 0.14 8 1 0.21 0.01 0.11 0.45 0.13 0.22 0.07 -0.02 0.04 9 1 -0.13 -0.09 -0.06 0.48 0.10 0.25 0.02 0.05 0.02 10 1 -0.08 -0.42 -0.04 0.09 0.15 0.05 0.15 0.39 0.08 11 6 -0.04 -0.07 -0.01 0.06 0.05 0.03 -0.05 0.01 -0.02 12 1 0.06 0.45 -0.02 0.01 -0.20 0.02 -0.02 -0.12 -0.02 13 1 0.27 0.03 0.20 -0.29 -0.03 -0.17 0.22 0.02 0.09 14 6 0.06 -0.04 0.02 0.08 -0.02 0.04 -0.05 -0.02 -0.03 15 1 -0.13 0.23 -0.02 -0.04 0.17 -0.03 -0.06 0.04 0.00 16 1 -0.11 -0.07 -0.09 -0.24 -0.10 -0.15 0.22 0.09 0.10 17 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1572.6694 1651.0542 1658.7769 Red. masses -- 8.3344 9.6258 9.8553 Frc consts -- 12.1451 15.4601 15.9769 IR Inten -- 140.3688 98.5148 18.0577 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.05 -0.05 0.00 -0.02 0.35 -0.24 0.17 2 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 3 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 4 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 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 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 8 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.03 9 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 10 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 11 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 12 1 -0.22 0.06 0.05 0.19 -0.07 0.08 0.06 -0.02 0.03 13 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 14 6 -0.20 0.14 -0.14 -0.32 0.12 -0.15 0.18 -0.06 0.08 15 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 16 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 17 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 18 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1734.2649 2707.7580 2709.9199 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0369 4.7355 4.7331 IR Inten -- 48.6942 34.7686 63.6616 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.10 -0.02 -0.05 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 1 -0.02 0.27 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 8 1 0.04 0.18 0.02 0.00 -0.01 0.00 -0.01 0.05 -0.01 9 1 -0.11 0.14 -0.05 0.01 -0.05 0.00 0.00 0.00 0.00 10 1 -0.09 0.25 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 11 6 0.01 0.02 0.01 0.05 -0.05 0.05 0.01 -0.01 0.01 12 1 0.01 0.01 -0.01 -0.59 0.08 -0.49 -0.08 0.01 -0.07 13 1 -0.01 0.02 0.00 -0.03 0.59 -0.14 0.00 0.09 -0.02 14 6 -0.02 0.01 -0.01 0.00 -0.01 -0.01 0.03 0.07 0.04 15 1 -0.02 0.01 0.01 0.07 0.06 0.07 -0.49 -0.40 -0.53 16 1 0.00 0.02 0.00 -0.02 0.08 0.00 0.16 -0.52 0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2743.8972 2746.8365 2756.4947 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5682 50.1988 71.8199 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 2 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 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 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 8 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 9 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 10 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 13 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 15 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 16 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.2224 2765.5642 2776.0001 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1346 209.5213 111.9363 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 2 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 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 1 0.13 0.13 0.07 0.22 0.21 0.11 0.08 0.08 0.04 8 1 -0.04 0.19 -0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 9 1 0.01 -0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 10 1 0.18 -0.05 0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 11 6 -0.03 -0.05 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 12 1 0.44 -0.10 0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 13 1 -0.07 0.69 -0.19 0.02 -0.21 0.06 0.02 -0.17 0.05 14 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 15 1 -0.03 -0.03 -0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 16 1 -0.03 0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.266502612.316313048.83180 X 0.99981 0.00227 0.01922 Y -0.00237 0.99999 0.00493 Z -0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01138 0.69086 0.59195 1 imaginary frequencies ignored. Zero-point vibrational energy 346301.0 (Joules/Mol) 82.76792 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.12 138.15 155.08 227.85 314.10 (Kelvin) 344.28 419.87 437.40 500.77 603.78 628.12 644.97 704.14 803.15 1018.03 1025.41 1075.50 1170.86 1183.22 1230.80 1285.31 1291.79 1360.33 1374.95 1384.94 1418.19 1497.10 1522.26 1591.82 1678.94 1695.63 1718.54 1829.32 1873.17 1902.90 1956.27 1988.63 2083.48 2262.72 2375.50 2386.61 2495.22 3895.85 3898.97 3947.85 3952.08 3965.98 3972.78 3979.03 3994.04 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139342 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 99.477 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.261 27.865 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.308 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.856322D-44 -44.067363 -101.468853 Total V=0 0.399828D+17 16.601873 38.227226 Vib (Bot) 0.104529D-57 -57.980764 -133.505642 Vib (Bot) 1 0.312113D+01 0.494312 1.138196 Vib (Bot) 2 0.213905D+01 0.330221 0.760362 Vib (Bot) 3 0.190105D+01 0.278993 0.642406 Vib (Bot) 4 0.127726D+01 0.106278 0.244713 Vib (Bot) 5 0.906713D+00 -0.042530 -0.097929 Vib (Bot) 6 0.819701D+00 -0.086345 -0.198816 Vib (Bot) 7 0.654656D+00 -0.183987 -0.423646 Vib (Bot) 8 0.624138D+00 -0.204719 -0.471383 Vib (Bot) 9 0.530764D+00 -0.275099 -0.633438 Vib (Bot) 10 0.418531D+00 -0.378272 -0.871003 Vib (Bot) 11 0.397062D+00 -0.401141 -0.923662 Vib (Bot) 12 0.383084D+00 -0.416706 -0.959501 Vib (Bot) 13 0.338971D+00 -0.469837 -1.081841 Vib (Bot) 14 0.278910D+00 -0.554535 -1.276865 Vib (V=0) 0.488059D+03 2.688472 6.190436 Vib (V=0) 1 0.366093D+01 0.563591 1.297717 Vib (V=0) 2 0.269671D+01 0.430834 0.992033 Vib (V=0) 3 0.246570D+01 0.391941 0.902477 Vib (V=0) 4 0.187163D+01 0.272221 0.626812 Vib (V=0) 5 0.153544D+01 0.186232 0.428815 Vib (V=0) 6 0.146016D+01 0.164401 0.378547 Vib (V=0) 7 0.132376D+01 0.121808 0.280473 Vib (V=0) 8 0.129972D+01 0.113849 0.262147 Vib (V=0) 9 0.122918D+01 0.089617 0.206351 Vib (V=0) 10 0.115205D+01 0.061471 0.141543 Vib (V=0) 11 0.113848D+01 0.056326 0.129695 Vib (V=0) 12 0.112988D+01 0.053034 0.122115 Vib (V=0) 13 0.110407D+01 0.042997 0.099004 Vib (V=0) 14 0.107253D+01 0.030410 0.070021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956945D+06 5.980887 13.771501 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001392 0.000002014 -0.000000584 2 6 0.000001826 0.000000298 0.000001146 3 6 -0.000003703 0.000002983 -0.000003164 4 6 -0.000009594 -0.000009413 -0.000000277 5 6 0.000003073 0.000000855 0.000002846 6 6 -0.000000746 -0.000002909 -0.000000669 7 1 0.000000053 0.000000004 -0.000000016 8 1 0.000000017 0.000000046 -0.000000133 9 1 -0.000000092 -0.000000067 0.000000029 10 1 0.000000082 0.000000007 0.000000002 11 6 0.000018638 0.000000704 -0.000014727 12 1 -0.000001400 -0.000000227 0.000003431 13 1 -0.000002660 0.000001754 0.000003009 14 6 0.000006706 0.000003498 -0.000001145 15 1 -0.000000426 -0.000000811 -0.000001148 16 1 0.000000334 0.000001135 -0.000000876 17 8 -0.000008001 0.000012734 0.000007335 18 16 -0.000002056 -0.000012476 0.000004352 19 8 -0.000000660 -0.000000128 0.000000588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018638 RMS 0.000004907 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 0.000025178 RMS 0.000005217 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 --- -0.04920 0.00558 0.00717 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02621 0.02789 0.03048 0.03308 0.04259 Eigenvalues --- 0.04718 0.06361 0.07158 0.08028 0.08478 Eigenvalues --- 0.10303 0.10760 0.10943 0.11130 0.11242 Eigenvalues --- 0.11381 0.14279 0.14804 0.14990 0.16466 Eigenvalues --- 0.20328 0.24761 0.26095 0.26240 0.26409 Eigenvalues --- 0.26900 0.27405 0.27554 0.27992 0.28044 Eigenvalues --- 0.31121 0.40351 0.41658 0.43522 0.45663 Eigenvalues --- 0.49730 0.64044 0.64520 0.67271 0.71104 Eigenvalues --- 0.96931 Eigenvectors required to have negative eigenvalues: R15 D19 D17 D25 R18 1 -0.74601 0.32284 0.27505 -0.21019 0.16788 D28 A29 R7 R6 R9 1 -0.16630 -0.15394 0.12897 -0.11371 0.11289 Angle between quadratic step and forces= 97.70 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009137 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R2 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76108 0.00000 0.00000 0.00001 0.00001 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75782 -0.00001 0.00000 0.00002 0.00002 2.75785 R7 2.59244 0.00000 0.00000 -0.00003 -0.00003 2.59240 R8 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R9 2.58995 0.00001 0.00000 -0.00002 -0.00002 2.58993 R10 2.55902 0.00000 0.00000 -0.00001 -0.00001 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R14 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R15 3.92573 -0.00002 0.00000 0.00029 0.00029 3.92602 R16 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R17 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R18 2.74755 0.00001 0.00000 -0.00003 -0.00003 2.74753 R19 2.69829 0.00000 0.00000 -0.00002 -0.00002 2.69828 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10302 0.00001 0.00000 0.00000 0.00000 2.10303 A9 2.12252 -0.00001 0.00000 0.00000 0.00000 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11015 -0.00001 0.00000 0.00001 0.00001 2.11016 A12 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A13 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 -0.00001 -0.00001 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A20 2.13121 0.00000 0.00000 0.00001 0.00001 2.13122 A21 1.67302 -0.00002 0.00000 0.00003 0.00003 1.67305 A22 1.97823 0.00000 0.00000 -0.00001 -0.00001 1.97823 A23 1.43302 0.00000 0.00000 -0.00013 -0.00013 1.43289 A24 1.72891 0.00002 0.00000 0.00012 0.00012 1.72903 A25 2.14662 0.00000 0.00000 0.00003 0.00003 2.14664 A26 2.12636 0.00000 0.00000 0.00002 0.00002 2.12638 A27 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A28 2.12826 -0.00003 0.00000 -0.00003 -0.00003 2.12823 A29 2.24692 0.00000 0.00000 0.00005 0.00005 2.24697 D1 0.02013 0.00000 0.00000 -0.00001 -0.00001 0.02013 D2 3.14134 0.00000 0.00000 -0.00001 -0.00001 3.14134 D3 -3.12233 0.00000 0.00000 0.00000 0.00000 -3.12234 D4 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D5 -0.00486 0.00000 0.00000 0.00001 0.00001 -0.00484 D6 3.13479 0.00000 0.00000 0.00002 0.00002 3.13481 D7 3.13758 0.00000 0.00000 0.00001 0.00001 3.13759 D8 -0.00596 0.00000 0.00000 0.00001 0.00001 -0.00595 D9 -0.01002 0.00000 0.00000 -0.00003 -0.00003 -0.01004 D10 -3.02976 0.00000 0.00000 -0.00006 -0.00006 -3.02983 D11 -3.13208 0.00000 0.00000 -0.00003 -0.00003 -3.13211 D12 0.13136 0.00000 0.00000 -0.00007 -0.00007 0.13130 D13 -0.01412 0.00000 0.00000 0.00005 0.00005 -0.01407 D14 -3.02251 0.00000 0.00000 0.00002 0.00002 -3.02249 D15 3.00418 0.00000 0.00000 0.00009 0.00009 3.00427 D16 -0.00422 0.00000 0.00000 0.00006 0.00006 -0.00415 D17 -2.77209 0.00000 0.00000 -0.00017 -0.00017 -2.77225 D18 -0.03361 0.00000 0.00000 0.00003 0.00003 -0.03359 D19 0.49643 0.00000 0.00000 -0.00021 -0.00021 0.49622 D20 -3.04828 0.00000 0.00000 -0.00002 -0.00002 -3.04830 D21 0.02958 0.00000 0.00000 -0.00005 -0.00005 0.02953 D22 -3.12318 0.00000 0.00000 -0.00004 -0.00004 -3.12322 D23 3.03854 0.00000 0.00000 -0.00002 -0.00002 3.03852 D24 -0.11422 0.00000 0.00000 -0.00001 -0.00001 -0.11423 D25 -0.39438 0.00000 0.00000 0.00010 0.00010 -0.39428 D26 2.90368 0.00000 0.00000 0.00012 0.00012 2.90380 D27 1.07892 -0.00001 0.00000 -0.00004 -0.00004 1.07889 D28 2.88351 0.00000 0.00000 0.00007 0.00007 2.88359 D29 -0.10161 0.00000 0.00000 0.00010 0.00010 -0.10151 D30 -1.92637 -0.00001 0.00000 -0.00006 -0.00006 -1.92643 D31 -0.02044 0.00000 0.00000 0.00001 0.00001 -0.02043 D32 3.12318 0.00000 0.00000 0.00001 0.00001 3.12319 D33 3.13280 0.00000 0.00000 0.00001 0.00001 3.13280 D34 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D35 -0.98863 0.00000 0.00000 0.00017 0.00017 -0.98845 D36 1.16864 0.00000 0.00000 0.00016 0.00016 1.16881 D37 3.13247 0.00000 0.00000 0.00013 0.00013 3.13261 D38 -1.82027 0.00000 0.00000 -0.00015 -0.00015 -1.82042 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000446 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy= 1.970263D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,14) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0877 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0839 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0838 -DE/DX = 0.0 ! ! R15 R(11,17) 2.0774 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0851 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0826 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4539 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8243 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5295 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6461 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6094 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3785 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0024 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5123 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.4943 -DE/DX = 0.0 ! ! A9 A(4,3,14) 121.6114 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1584 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9028 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4922 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.9992 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1829 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.9394 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8776 -DE/DX = 0.0 ! ! A19 A(4,11,12) 124.0099 -DE/DX = 0.0 ! ! A20 A(4,11,13) 122.1093 -DE/DX = 0.0 ! ! A21 A(4,11,17) 95.8571 -DE/DX = 0.0 ! ! A22 A(12,11,13) 113.3444 -DE/DX = 0.0 ! ! A23 A(12,11,17) 82.1057 -DE/DX = 0.0 ! ! A24 A(13,11,17) 99.0592 -DE/DX = 0.0 ! ! A25 A(3,14,15) 122.992 -DE/DX = 0.0 ! ! A26 A(3,14,16) 121.8315 -DE/DX = 0.0 ! ! A27 A(15,14,16) 111.61 -DE/DX = 0.0 ! ! A28 A(11,17,18) 121.9403 -DE/DX = 0.0 ! ! A29 A(17,18,19) 128.7391 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1536 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9856 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.8965 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0645 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2783 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.6102 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.77 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.3415 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5741 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -173.5926 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.4549 -DE/DX = 0.0 ! ! D12 D(8,2,3,14) 7.5266 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8091 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.1773 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 172.1266 -DE/DX = 0.0 ! ! D16 D(14,3,4,11) -0.2416 -DE/DX = 0.0 ! ! D17 D(2,3,14,15) -158.8288 -DE/DX = 0.0 ! ! D18 D(2,3,14,16) -1.9259 -DE/DX = 0.0 ! ! D19 D(4,3,14,15) 28.4435 -DE/DX = 0.0 ! ! D20 D(4,3,14,16) -174.6536 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6947 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -178.945 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.0955 -DE/DX = 0.0 ! ! D24 D(11,4,5,9) -6.5443 -DE/DX = 0.0 ! ! D25 D(3,4,11,12) -22.5964 -DE/DX = 0.0 ! ! D26 D(3,4,11,13) 166.3685 -DE/DX = 0.0 ! ! D27 D(3,4,11,17) 61.8177 -DE/DX = 0.0 ! ! D28 D(5,4,11,12) 165.2132 -DE/DX = 0.0 ! ! D29 D(5,4,11,13) -5.8219 -DE/DX = 0.0 ! ! D30 D(5,4,11,17) -110.3727 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1712 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 178.9448 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.496 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.388 -DE/DX = 0.0 ! ! D35 D(4,11,17,18) -56.6441 -DE/DX = 0.0 ! ! D36 D(12,11,17,18) 66.9583 -DE/DX = 0.0 ! ! D37 D(13,11,17,18) 179.4776 -DE/DX = 0.0 ! ! D38 D(11,17,18,19) -104.2935 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-140|Freq|RPM6|ZDO|C8H8O2S1|TP1414|10-Feb-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||e xo guess TS PM6||0,1|C,-2.7382404517,-1.0929582129,-0.4758874165|C,-1. 5930902504,-1.5417493465,0.0908877985|C,-0.5958229993,-0.6222513881,0. 6338462517|C,-0.8712151159,0.807339272,0.5327835076|C,-2.1087818199,1. 2257832476,-0.1161881481|C,-3.004884201,0.3259774933,-0.5864434364|H,- 3.4895261048,-1.7806332924,-0.8646361685|H,-1.3834057386,-2.6070005886 ,0.1789124011|H,-2.2871439399,2.2986863993,-0.1971778204|H,-3.93637657 29,0.6344225578,-1.0557074542|C,0.0735201544,1.733233784,0.8913669453| H,0.8941781205,1.5305462468,1.5698285478|H,-0.0172628449,2.7805918146, 0.6279683917|C,0.6121288256,-1.0918027027,1.0836988184|H,1.2373126792, 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NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 10 14:45:10 2017.