Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10704. 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 09-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Exercise 3 TS comp\Converged\SJ1815_SO2_DA_TS_PM6_2(2ndC=C)(endo)(realPM 6).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.72446 -1.09907 0. C -2.47243 0.29882 -0.005 C -3.34895 1.18504 -0.77348 C -4.00348 0.53777 -1.93971 C -3.47765 -0.81733 -2.24167 C -3.2766 -1.67988 -1.11541 H -2.35688 -1.70888 0.82086 H -1.95168 0.7424 0.83858 H -3.82575 -1.25935 -3.16962 H -3.35558 -2.75572 -1.22418 O -1.75982 -0.51659 -2.72772 S -0.85785 0.41296 -1.8234 O -0.93317 1.85672 -2.16699 C -5.01179 1.05012 -2.66321 H -5.41231 0.52255 -3.52253 H -5.47305 1.99909 -2.41186 C -3.39792 2.50825 -0.51883 H -3.95055 3.19645 -1.14756 H -2.87369 2.93294 0.33022 Add virtual bond connecting atoms O11 and C5 Dist= 3.42D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4204 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3734 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4643 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0861 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4858 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3484 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4846 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3426 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4328 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0852 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.8104 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0842 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.5797 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.486 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.085 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0847 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0837 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0845 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.9889 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6643 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.8082 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.422 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.9651 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.5808 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 114.3296 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 121.0998 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 124.0394 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 113.6578 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 125.9853 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.3127 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 116.0603 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 115.6015 calculate D2E/DX2 analytically ! ! A15 A(4,5,11) 103.8312 calculate D2E/DX2 analytically ! ! A16 A(6,5,9) 118.1618 calculate D2E/DX2 analytically ! ! A17 A(6,5,11) 100.2472 calculate D2E/DX2 analytically ! ! A18 A(9,5,11) 98.1901 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 116.1179 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 122.031 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 120.5495 calculate D2E/DX2 analytically ! ! A22 A(5,11,12) 119.0672 calculate D2E/DX2 analytically ! ! A23 A(11,12,13) 114.2309 calculate D2E/DX2 analytically ! ! A24 A(4,14,15) 121.2293 calculate D2E/DX2 analytically ! ! A25 A(4,14,16) 121.8952 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 116.8703 calculate D2E/DX2 analytically ! ! A27 A(3,17,18) 122.1513 calculate D2E/DX2 analytically ! ! A28 A(3,17,19) 120.9717 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 116.8757 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 31.5905 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -174.3395 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -156.7564 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -2.6863 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 3.8004 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 170.8264 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -167.7543 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.7283 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -27.1022 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) 160.9315 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 178.2253 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 6.259 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -9.5642 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) 168.008 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 162.1325 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) -20.2953 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,18) 172.7865 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,19) -6.7855 calculate D2E/DX2 analytically ! ! D19 D(4,3,17,18) 1.6265 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,19) -177.9455 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 43.9042 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -171.3206 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,11) -65.0215 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,6) -133.8202 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,9) 10.955 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,11) 117.2541 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,15) 178.0261 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,16) -2.832 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) -4.55 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,16) 174.5919 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -41.7055 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 151.0628 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 174.4519 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 7.2201 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 69.3234 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,10) -97.9083 calculate D2E/DX2 analytically ! ! D37 D(4,5,11,12) 48.0392 calculate D2E/DX2 analytically ! ! D38 D(6,5,11,12) -72.2442 calculate D2E/DX2 analytically ! ! D39 D(9,5,11,12) 167.0538 calculate D2E/DX2 analytically ! ! D40 D(5,11,12,13) -88.2735 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 -2.724458 -1.099071 0.000000 2 6 0 -2.472428 0.298825 -0.005001 3 6 0 -3.348948 1.185037 -0.773483 4 6 0 -4.003484 0.537768 -1.939711 5 6 0 -3.477651 -0.817330 -2.241674 6 6 0 -3.276603 -1.679875 -1.115413 7 1 0 -2.356879 -1.708878 0.820859 8 1 0 -1.951676 0.742401 0.838577 9 1 0 -3.825748 -1.259353 -3.169618 10 1 0 -3.355584 -2.755723 -1.224181 11 8 0 -1.759819 -0.516592 -2.727722 12 16 0 -0.857853 0.412956 -1.823404 13 8 0 -0.933166 1.856720 -2.166991 14 6 0 -5.011787 1.050122 -2.663208 15 1 0 -5.412305 0.522548 -3.522527 16 1 0 -5.473050 1.999088 -2.411860 17 6 0 -3.397918 2.508247 -0.518826 18 1 0 -3.950552 3.196447 -1.147559 19 1 0 -2.873693 2.932942 0.330219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420443 0.000000 3 C 2.491067 1.464317 0.000000 4 C 2.842117 2.478776 1.485753 0.000000 5 C 2.381550 2.694250 2.486287 1.484578 0.000000 6 C 1.373442 2.407274 2.886152 2.475028 1.432783 7 H 1.086641 2.173998 3.449764 3.921667 3.380843 8 H 2.165969 1.086078 2.178769 3.459866 3.774825 9 H 3.359317 3.778120 3.455987 2.184927 1.085189 10 H 2.154399 3.405382 3.966455 3.432032 2.192615 11 O 2.951318 2.930175 3.039724 2.601282 1.810423 12 S 3.015832 2.434434 2.811405 3.150254 2.924362 13 O 4.079372 3.077428 2.868628 3.349350 3.691954 14 C 4.116258 3.752180 2.520773 1.342620 2.453292 15 H 4.718301 4.589762 3.500511 2.119036 2.679318 16 H 4.792746 4.205662 2.803349 2.125560 3.455834 17 C 3.706140 2.449917 1.348382 2.503680 3.746201 18 H 4.612122 3.447681 2.132517 2.774686 4.187019 19 H 4.048264 2.685509 2.121131 3.487960 4.587367 6 7 8 9 10 6 C 0.000000 7 H 2.143801 0.000000 8 H 3.382444 2.484607 0.000000 9 H 2.167523 4.275927 4.856418 0.000000 10 H 1.084213 2.505092 4.296836 2.498980 0.000000 11 O 2.500680 3.790838 3.786867 2.239426 3.133817 12 S 3.275904 3.706937 2.896744 3.662965 4.079002 13 O 4.370929 4.864946 3.363407 4.368318 5.294491 14 C 3.586003 5.176808 4.660630 2.645149 4.392979 15 H 3.899498 5.760199 5.571671 2.411821 4.501062 16 H 4.476597 5.823230 4.954259 3.728973 5.338771 17 C 4.232139 4.545620 2.655630 4.626505 5.311186 18 H 4.922779 5.520568 3.736654 4.894737 5.982323 19 H 4.850801 4.696202 2.430435 5.543519 5.916865 11 12 13 14 15 11 O 0.000000 12 S 1.579681 0.000000 13 O 2.574953 1.485994 0.000000 14 C 3.610270 4.285606 4.187121 0.000000 15 H 3.879714 4.862310 4.866228 1.084978 0.000000 16 H 4.496276 4.915500 4.548711 1.084655 1.848632 17 C 4.088061 3.541765 3.035776 3.054354 4.125891 18 H 4.591610 4.215374 3.455246 2.833747 3.863539 19 H 4.742468 3.879695 3.340652 4.132440 5.205593 16 17 18 19 16 H 0.000000 17 C 2.854644 0.000000 18 H 2.313034 1.083665 0.000000 19 H 3.892009 1.084461 1.847400 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102315 -1.472936 1.515479 2 6 0 0.149716 -0.075040 1.510478 3 6 0 -0.726803 0.811172 0.741996 4 6 0 -1.381340 0.163904 -0.424232 5 6 0 -0.855508 -1.191195 -0.726195 6 6 0 -0.654460 -2.053740 0.400066 7 1 0 0.265264 -2.082743 2.336338 8 1 0 0.670468 0.368536 2.354056 9 1 0 -1.203605 -1.633217 -1.654139 10 1 0 -0.733442 -3.129588 0.291298 11 8 0 0.862325 -0.890458 -1.212243 12 16 0 1.764291 0.039090 -0.307925 13 8 0 1.688979 1.482854 -0.651512 14 6 0 -2.389643 0.676258 -1.147729 15 1 0 -2.790161 0.148684 -2.007048 16 1 0 -2.850905 1.625225 -0.896381 17 6 0 -0.775773 2.134382 0.996653 18 1 0 -1.328406 2.822583 0.367920 19 1 0 -0.251547 2.559077 1.845698 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2688246 1.1174613 0.9330888 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 349.2658087133 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) = 0.243834619527E-01 A.U. after 23 cycles NFock= 22 Conv=0.73D-08 -V/T= 1.0007 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=1.29D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.43D-03 Max=6.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=9.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.32D-04 Max=4.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.91D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.46D-06 Max=3.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.60D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=9.39D-08 Max=9.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.43D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.75D-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 -- -1.14311 -1.09792 -1.02639 -1.00821 -0.98918 Alpha occ. eigenvalues -- -0.89296 -0.84802 -0.77718 -0.76237 -0.71450 Alpha occ. eigenvalues -- -0.63178 -0.61077 -0.60148 -0.57740 -0.55264 Alpha occ. eigenvalues -- -0.53245 -0.51714 -0.51502 -0.50350 -0.49051 Alpha occ. eigenvalues -- -0.46496 -0.45248 -0.44278 -0.43169 -0.41506 Alpha occ. eigenvalues -- -0.40037 -0.37364 -0.35976 -0.30210 Alpha virt. eigenvalues -- -0.03916 -0.02807 0.01937 0.03171 0.03767 Alpha virt. eigenvalues -- 0.06010 0.08639 0.13302 0.14238 0.15346 Alpha virt. eigenvalues -- 0.16272 0.16802 0.18742 0.19511 0.20039 Alpha virt. eigenvalues -- 0.20686 0.20844 0.21197 0.21459 0.21682 Alpha virt. eigenvalues -- 0.22111 0.22163 0.22248 0.22511 0.22570 Alpha virt. eigenvalues -- 0.23383 0.24112 0.25858 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.994016 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.367351 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930677 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.040922 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.808109 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.348466 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 0.865271 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839620 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.863235 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.829667 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.615146 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.870329 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.618372 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.304104 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.844147 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.835434 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.343599 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839266 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.842268 Mulliken charges: 1 1 C 0.005984 2 C -0.367351 3 C 0.069323 4 C -0.040922 5 C 0.191891 6 C -0.348466 7 H 0.134729 8 H 0.160380 9 H 0.136765 10 H 0.170333 11 O -0.615146 12 S 1.129671 13 O -0.618372 14 C -0.304104 15 H 0.155853 16 H 0.164566 17 C -0.343599 18 H 0.160734 19 H 0.157732 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.140712 2 C -0.206971 3 C 0.069323 4 C -0.040922 5 C 0.328656 6 C -0.178134 11 O -0.615146 12 S 1.129671 13 O -0.618372 14 C 0.016315 17 C -0.025134 APT charges: 1 1 C 0.005984 2 C -0.367351 3 C 0.069323 4 C -0.040922 5 C 0.191891 6 C -0.348466 7 H 0.134729 8 H 0.160380 9 H 0.136765 10 H 0.170333 11 O -0.615146 12 S 1.129671 13 O -0.618372 14 C -0.304104 15 H 0.155853 16 H 0.164566 17 C -0.343599 18 H 0.160734 19 H 0.157732 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.140712 2 C -0.206971 3 C 0.069323 4 C -0.040922 5 C 0.328656 6 C -0.178134 11 O -0.615146 12 S 1.129671 13 O -0.618372 14 C 0.016315 17 C -0.025134 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1247 Y= -1.3742 Z= 1.9228 Tot= 2.3666 N-N= 3.492658087133D+02 E-N=-6.272656390810D+02 KE=-3.434648379801D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.419 21.121 121.882 6.543 2.882 84.198 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 0.010381281 0.012600412 0.003492362 2 6 0.012834408 -0.007699011 -0.005705576 3 6 0.004826466 0.008919085 -0.007114216 4 6 0.000550572 0.008179880 0.000809340 5 6 0.014996496 -0.005963241 -0.003498646 6 6 0.008127893 -0.000836440 -0.011796545 7 1 -0.001067854 -0.000137798 0.002835463 8 1 0.001248493 -0.000089830 0.000235560 9 1 0.004836762 -0.002216927 -0.007576796 10 1 -0.002780009 0.000556962 -0.000246839 11 8 -0.010719298 0.007970108 0.026107258 12 16 -0.048989029 0.017214145 -0.012401770 13 8 0.007731487 -0.034598669 0.012677840 14 6 0.005316968 -0.002309729 0.005228255 15 1 -0.002356745 0.004567550 0.001096496 16 1 -0.000367297 -0.001731465 -0.003650332 17 6 -0.003977968 -0.008071006 -0.000908884 18 1 0.001847468 0.000509515 0.004264680 19 1 -0.002440093 0.003136460 -0.003847650 ------------------------------------------------------------------- Cartesian Forces: Max 0.048989029 RMS 0.010847244 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.085515750 RMS 0.014609200 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.23108 0.00255 0.00763 0.01131 0.01255 Eigenvalues --- 0.01647 0.01777 0.01903 0.02068 0.02388 Eigenvalues --- 0.02751 0.03220 0.04583 0.04722 0.05015 Eigenvalues --- 0.05333 0.05903 0.08423 0.08500 0.08618 Eigenvalues --- 0.09973 0.10202 0.10753 0.11153 0.11249 Eigenvalues --- 0.12084 0.14105 0.14332 0.14766 0.16177 Eigenvalues --- 0.17634 0.19024 0.24929 0.26149 0.26658 Eigenvalues --- 0.26745 0.26809 0.27363 0.27541 0.27751 Eigenvalues --- 0.28615 0.35222 0.37871 0.37950 0.39275 Eigenvalues --- 0.44256 0.47058 0.58142 0.65452 0.74045 Eigenvalues --- 0.75774 Eigenvectors required to have negative eigenvalues: R12 R14 A22 R1 D23 1 0.59303 -0.37937 0.35198 -0.21395 -0.18967 R10 R2 D26 D9 A18 1 -0.18140 0.16617 -0.15655 0.14429 -0.13951 RFO step: Lambda0=1.799308827D-02 Lambda=-3.87845764D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.719 Iteration 1 RMS(Cart)= 0.05443718 RMS(Int)= 0.00404744 Iteration 2 RMS(Cart)= 0.00428356 RMS(Int)= 0.00054666 Iteration 3 RMS(Cart)= 0.00002669 RMS(Int)= 0.00054648 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68425 -0.00474 0.00000 -0.05145 -0.05159 2.63265 R2 2.59543 0.01188 0.00000 0.04779 0.04788 2.64331 R3 2.05345 0.00186 0.00000 0.00549 0.00549 2.05895 R4 2.76716 0.00488 0.00000 0.01397 0.01366 2.78082 R5 2.05239 0.00074 0.00000 0.00333 0.00333 2.05572 R6 2.80767 -0.00331 0.00000 0.00036 0.00027 2.80794 R7 2.54807 -0.00427 0.00000 -0.00797 -0.00797 2.54010 R8 2.80545 0.00442 0.00000 0.00461 0.00486 2.81031 R9 2.53718 -0.00319 0.00000 -0.00315 -0.00315 2.53403 R10 2.70757 -0.00744 0.00000 -0.05437 -0.05416 2.65341 R11 2.05071 0.00583 0.00000 0.00760 0.00760 2.05831 R12 3.42120 -0.05797 0.00000 0.10725 0.10725 3.52846 R13 2.04887 -0.00033 0.00000 -0.00098 -0.00098 2.04789 R14 2.98517 -0.03363 0.00000 -0.16614 -0.16614 2.81903 R15 2.80812 -0.03694 0.00000 -0.07772 -0.07772 2.73041 R16 2.05031 -0.00222 0.00000 -0.00550 -0.00550 2.04481 R17 2.04970 -0.00220 0.00000 -0.00398 -0.00398 2.04572 R18 2.04783 -0.00309 0.00000 -0.00608 -0.00608 2.04175 R19 2.04933 -0.00296 0.00000 -0.00600 -0.00600 2.04334 A1 2.07675 0.00134 0.00000 0.01238 0.01219 2.08894 A2 2.08854 -0.00212 0.00000 0.00712 0.00722 2.09575 A3 2.10850 0.00042 0.00000 -0.01864 -0.01857 2.08993 A4 2.08431 0.00146 0.00000 0.00981 0.00861 2.09292 A5 2.07633 -0.00125 0.00000 0.01456 0.01447 2.09080 A6 2.03472 -0.00004 0.00000 -0.00277 -0.00296 2.03175 A7 1.99543 0.00093 0.00000 0.00458 0.00390 1.99933 A8 2.11359 0.00341 0.00000 0.01157 0.01163 2.12522 A9 2.16490 -0.00467 0.00000 -0.01120 -0.01123 2.15366 A10 1.98370 -0.00349 0.00000 0.01521 0.01537 1.99908 A11 2.19886 -0.00175 0.00000 -0.01846 -0.01856 2.18030 A12 2.09985 0.00537 0.00000 0.00308 0.00300 2.10286 A13 2.02563 0.01106 0.00000 0.02113 0.01855 2.04418 A14 2.01763 -0.00246 0.00000 0.01557 0.01335 2.03097 A15 1.81220 -0.01476 0.00000 -0.05843 -0.05834 1.75386 A16 2.06231 0.00138 0.00000 0.03034 0.02852 2.09083 A17 1.74964 -0.02340 0.00000 -0.05721 -0.05718 1.69246 A18 1.71374 0.02188 0.00000 0.00706 0.00792 1.72166 A19 2.02664 -0.00686 0.00000 0.01184 0.01198 2.03862 A20 2.12984 0.00223 0.00000 -0.01694 -0.01705 2.11280 A21 2.10399 0.00391 0.00000 0.00625 0.00617 2.11015 A22 2.07811 -0.08552 0.00000 0.02149 0.02149 2.09960 A23 1.99371 0.01993 0.00000 0.14707 0.14707 2.14078 A24 2.11585 0.00430 0.00000 0.02145 0.02144 2.13729 A25 2.12747 0.00117 0.00000 0.01087 0.01087 2.13834 A26 2.03977 -0.00546 0.00000 -0.03227 -0.03227 2.00750 A27 2.13194 0.00149 0.00000 0.01336 0.01336 2.14530 A28 2.11136 0.00399 0.00000 0.02007 0.02007 2.13143 A29 2.03986 -0.00548 0.00000 -0.03341 -0.03342 2.00645 D1 0.55136 0.00125 0.00000 -0.05218 -0.05223 0.49913 D2 -3.04280 0.00166 0.00000 -0.00045 -0.00035 -3.04315 D3 -2.73592 -0.00153 0.00000 -0.04715 -0.04714 -2.78305 D4 -0.04689 -0.00112 0.00000 0.00457 0.00474 -0.04215 D5 0.06633 -0.00483 0.00000 -0.00854 -0.00838 0.05795 D6 2.98148 -0.00792 0.00000 -0.00186 -0.00194 2.97955 D7 -2.92787 -0.00180 0.00000 -0.01587 -0.01566 -2.94353 D8 -0.01271 -0.00489 0.00000 -0.00920 -0.00922 -0.02193 D9 -0.47302 -0.00210 0.00000 0.05031 0.05032 -0.42270 D10 2.80878 0.00084 0.00000 0.01413 0.01367 2.82245 D11 3.11062 -0.00219 0.00000 -0.00451 -0.00415 3.10646 D12 0.10924 0.00076 0.00000 -0.04068 -0.04081 0.06843 D13 -0.16693 0.00689 0.00000 0.01043 0.01016 -0.15677 D14 2.93229 0.01069 0.00000 0.00581 0.00558 2.93787 D15 2.82975 0.00461 0.00000 0.04996 0.04961 2.87936 D16 -0.35422 0.00841 0.00000 0.04534 0.04503 -0.30919 D17 3.01569 -0.00061 0.00000 0.03342 0.03345 3.04915 D18 -0.11843 -0.00079 0.00000 0.03082 0.03086 -0.08757 D19 0.02839 0.00208 0.00000 -0.00794 -0.00797 0.02042 D20 -3.10573 0.00190 0.00000 -0.01054 -0.01057 -3.11630 D21 0.76627 -0.00477 0.00000 -0.06746 -0.06789 0.69838 D22 -2.99011 0.01092 0.00000 0.04575 0.04575 -2.94436 D23 -1.13484 0.02728 0.00000 0.02686 0.02674 -1.10810 D24 -2.33560 -0.00816 0.00000 -0.06252 -0.06293 -2.39853 D25 0.19120 0.00753 0.00000 0.05068 0.05070 0.24190 D26 2.04647 0.02389 0.00000 0.03180 0.03170 2.07817 D27 3.10714 -0.00187 0.00000 0.00549 0.00546 3.11260 D28 -0.04943 -0.00096 0.00000 0.00927 0.00923 -0.04020 D29 -0.07941 0.00196 0.00000 0.00081 0.00085 -0.07856 D30 3.04720 0.00287 0.00000 0.00459 0.00462 3.05183 D31 -0.72790 0.00507 0.00000 0.06852 0.06891 -0.65899 D32 2.63654 0.00831 0.00000 0.06519 0.06570 2.70224 D33 3.04476 -0.00977 0.00000 -0.04223 -0.04313 3.00163 D34 0.12601 -0.00653 0.00000 -0.04556 -0.04634 0.07968 D35 1.20992 -0.02197 0.00000 -0.02613 -0.02609 1.18384 D36 -1.70882 -0.01872 0.00000 -0.02946 -0.02929 -1.73812 D37 0.83844 0.00584 0.00000 -0.00233 -0.00068 0.83776 D38 -1.26090 0.00816 0.00000 0.01765 0.01607 -1.24483 D39 2.91564 0.00667 0.00000 -0.00066 -0.00073 2.91491 D40 -1.54066 -0.00423 0.00000 -0.06604 -0.06604 -1.60670 Item Value Threshold Converged? Maximum Force 0.085516 0.000450 NO RMS Force 0.014609 0.000300 NO Maximum Displacement 0.247942 0.001800 NO RMS Displacement 0.054645 0.001200 NO Predicted change in Energy=-1.122939D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.688808 -1.078174 -0.014328 2 6 0 -2.472256 0.298002 -0.005230 3 6 0 -3.347200 1.183805 -0.789625 4 6 0 -4.017711 0.527138 -1.941620 5 6 0 -3.535333 -0.848728 -2.234746 6 6 0 -3.267804 -1.680956 -1.135932 7 1 0 -2.291582 -1.698774 0.788281 8 1 0 -1.939558 0.755880 0.825421 9 1 0 -3.862389 -1.285399 -3.177472 10 1 0 -3.310849 -2.759597 -1.231190 11 8 0 -1.759095 -0.496397 -2.689937 12 16 0 -0.919912 0.381070 -1.823228 13 8 0 -0.803815 1.805495 -2.035786 14 6 0 -5.017733 1.063967 -2.655708 15 1 0 -5.460280 0.560363 -3.505061 16 1 0 -5.449063 2.028363 -2.419465 17 6 0 -3.421568 2.503272 -0.544169 18 1 0 -3.992339 3.183689 -1.159487 19 1 0 -2.906310 2.963256 0.287760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393140 0.000000 3 C 2.480144 1.471546 0.000000 4 C 2.838567 2.488080 1.485897 0.000000 5 C 2.387364 2.723209 2.500991 1.487151 0.000000 6 C 1.398778 2.414055 2.886709 2.467219 1.404125 7 H 1.089547 2.156251 3.451575 3.922571 3.377601 8 H 2.151815 1.087842 2.184707 3.468077 3.806033 9 H 3.380194 3.808248 3.473356 2.199260 1.089211 10 H 2.166766 3.399284 3.968214 3.436130 2.170009 11 O 2.891663 2.889173 2.992714 2.590164 1.867179 12 S 2.920703 2.392027 2.757616 3.103501 2.919277 13 O 3.994376 3.029751 2.899694 3.460086 3.813880 14 C 4.121838 3.753824 2.507451 1.340952 2.456241 15 H 4.748798 4.609332 3.496768 2.127547 2.702713 16 H 4.801486 4.205242 2.790607 2.128563 3.460366 17 C 3.693836 2.460663 1.344162 2.492661 3.755914 18 H 4.601528 3.459791 2.133669 2.769412 4.198264 19 H 4.058537 2.716215 2.126402 3.484253 4.614101 6 7 8 9 10 6 C 0.000000 7 H 2.157759 0.000000 8 H 3.398428 2.480045 0.000000 9 H 2.162841 4.285500 4.887459 0.000000 10 H 1.083695 2.498503 4.297519 2.503092 0.000000 11 O 2.468667 3.718501 3.736108 2.298709 3.107726 12 S 3.199520 3.609323 2.862779 3.642701 3.991351 13 O 4.363064 4.740117 3.252401 4.495770 5.269978 14 C 3.592572 5.188998 4.657074 2.669566 4.422935 15 H 3.929788 5.794578 5.584513 2.463212 4.562092 16 H 4.490479 5.843875 4.946223 3.751417 5.376665 17 C 4.228663 4.550767 2.669365 4.634936 5.308677 18 H 4.918362 5.524927 3.748070 4.905293 5.982660 19 H 4.870963 4.728946 2.469048 5.565338 5.934805 11 12 13 14 15 11 O 0.000000 12 S 1.491764 0.000000 13 O 2.576660 1.444869 0.000000 14 C 3.613119 4.236923 4.323341 0.000000 15 H 3.934456 4.845168 5.039027 1.082065 0.000000 16 H 4.479222 4.856159 4.666391 1.082550 1.825833 17 C 4.045509 3.521082 3.092644 3.012961 4.086333 18 H 4.568663 4.211299 3.582458 2.789862 3.812926 19 H 4.706588 3.881975 3.340623 4.090160 5.165476 16 17 18 19 16 H 0.000000 17 C 2.802322 0.000000 18 H 2.245967 1.080446 0.000000 19 H 3.829972 1.081287 1.822793 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035510 -1.395135 1.537327 2 6 0 0.208986 -0.013483 1.495118 3 6 0 -0.720871 0.819458 0.716001 4 6 0 -1.411338 0.105643 -0.389265 5 6 0 -0.896873 -1.263853 -0.656513 6 6 0 -0.564146 -2.051365 0.457348 7 1 0 0.480528 -1.976966 2.343891 8 1 0 0.756507 0.487104 2.290752 9 1 0 -1.243669 -1.740698 -1.572336 10 1 0 -0.576733 -3.133345 0.397740 11 8 0 0.849977 -0.873076 -1.187707 12 16 0 1.691771 0.057114 -0.380558 13 8 0 1.755444 1.476709 -0.641980 14 6 0 -2.452666 0.588471 -1.082566 15 1 0 -2.909376 0.044316 -1.898762 16 1 0 -2.905278 1.546592 -0.861064 17 6 0 -0.827731 2.143378 0.922375 18 1 0 -1.441256 2.785832 0.307393 19 1 0 -0.297650 2.645583 1.719862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2946694 1.1259047 0.9334068 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 350.1548326338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\SJ1815_SO2_DA_TS_PM6_2(2ndC=C)(endo)(realPM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999722 0.014502 -0.014547 -0.011590 Ang= 2.70 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) = 0.137862772925E-01 A.U. after 17 cycles NFock= 16 Conv=0.68D-08 -V/T= 1.0004 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 0.003855134 0.001714441 0.001909222 2 6 0.003711208 -0.000696960 0.000481452 3 6 0.004536494 0.004277261 -0.006144585 4 6 0.001551937 0.003936474 -0.000789357 5 6 -0.004272926 -0.004608922 0.000897942 6 6 0.006559884 -0.001113072 -0.004037237 7 1 -0.000543995 -0.000379924 0.001000653 8 1 0.000868225 0.000471992 0.000170051 9 1 0.004544214 -0.000237325 -0.004030201 10 1 -0.001402246 -0.000062204 0.000365666 11 8 -0.007874648 -0.002050344 0.002531670 12 16 -0.013078054 0.009616387 0.001687113 13 8 0.003734833 -0.009531610 0.003575858 14 6 0.002659785 -0.001225822 0.002434124 15 1 -0.001250987 0.002135981 0.000462654 16 1 -0.000295751 -0.000540999 -0.001997916 17 6 -0.002987220 -0.004165937 0.001230213 18 1 0.000444233 0.000665409 0.001965861 19 1 -0.000760118 0.001795173 -0.001713184 ------------------------------------------------------------------- Cartesian Forces: Max 0.013078054 RMS 0.003732941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026764528 RMS 0.004835186 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.22758 0.00264 0.00879 0.01132 0.01280 Eigenvalues --- 0.01651 0.01779 0.01883 0.02057 0.02334 Eigenvalues --- 0.02742 0.03224 0.04526 0.04698 0.04983 Eigenvalues --- 0.05406 0.05841 0.08474 0.08583 0.08652 Eigenvalues --- 0.09963 0.10194 0.10750 0.11154 0.11249 Eigenvalues --- 0.12165 0.14089 0.14324 0.14680 0.16176 Eigenvalues --- 0.17477 0.19061 0.25024 0.26182 0.26655 Eigenvalues --- 0.26745 0.26809 0.27357 0.27542 0.27759 Eigenvalues --- 0.28626 0.35272 0.37859 0.38045 0.39295 Eigenvalues --- 0.44835 0.47050 0.59253 0.65550 0.74061 Eigenvalues --- 0.75787 Eigenvectors required to have negative eigenvalues: R12 R14 A22 R1 D23 1 0.59476 -0.35821 0.34760 -0.21051 -0.19843 R10 R2 D26 D9 A18 1 -0.17909 0.16969 -0.16351 0.14923 -0.14620 RFO step: Lambda0=2.790595538D-03 Lambda=-9.26529974D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07193469 RMS(Int)= 0.00461934 Iteration 2 RMS(Cart)= 0.00516178 RMS(Int)= 0.00102418 Iteration 3 RMS(Cart)= 0.00004116 RMS(Int)= 0.00102389 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00102389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63265 0.00150 0.00000 -0.01219 -0.01247 2.62019 R2 2.64331 0.00517 0.00000 0.02508 0.02510 2.66841 R3 2.05895 0.00076 0.00000 0.00255 0.00255 2.06149 R4 2.78082 0.00300 0.00000 0.01664 0.01624 2.79705 R5 2.05572 0.00075 0.00000 0.00495 0.00495 2.06068 R6 2.80794 -0.00045 0.00000 -0.00089 -0.00092 2.80702 R7 2.54010 -0.00122 0.00000 -0.00646 -0.00646 2.53364 R8 2.81031 0.00234 0.00000 -0.00093 -0.00055 2.80976 R9 2.53403 -0.00116 0.00000 -0.00109 -0.00109 2.53295 R10 2.65341 0.00014 0.00000 -0.02650 -0.02621 2.62720 R11 2.05831 0.00222 0.00000 -0.00046 -0.00046 2.05785 R12 3.52846 -0.01865 0.00000 0.14371 0.14371 3.67217 R13 2.04789 0.00009 0.00000 0.00201 0.00201 2.04990 R14 2.81903 -0.00215 0.00000 -0.03827 -0.03827 2.78076 R15 2.73041 -0.00962 0.00000 -0.03314 -0.03314 2.69727 R16 2.04481 -0.00085 0.00000 -0.00286 -0.00286 2.04195 R17 2.04572 -0.00080 0.00000 -0.00183 -0.00183 2.04389 R18 2.04175 -0.00094 0.00000 -0.00211 -0.00211 2.03964 R19 2.04334 -0.00092 0.00000 -0.00202 -0.00202 2.04131 A1 2.08894 0.00019 0.00000 0.00707 0.00692 2.09586 A2 2.09575 -0.00030 0.00000 0.00588 0.00596 2.10171 A3 2.08993 0.00003 0.00000 -0.01194 -0.01191 2.07802 A4 2.09292 0.00022 0.00000 -0.00073 -0.00151 2.09141 A5 2.09080 -0.00002 0.00000 0.00983 0.01015 2.10095 A6 2.03175 0.00004 0.00000 -0.00439 -0.00412 2.02764 A7 1.99933 0.00084 0.00000 0.00635 0.00508 2.00441 A8 2.12522 0.00092 0.00000 0.00299 0.00197 2.12719 A9 2.15366 -0.00174 0.00000 -0.00120 -0.00224 2.15142 A10 1.99908 -0.00052 0.00000 0.02066 0.02136 2.02044 A11 2.18030 -0.00122 0.00000 -0.01730 -0.01767 2.16262 A12 2.10286 0.00178 0.00000 -0.00343 -0.00376 2.09910 A13 2.04418 0.00361 0.00000 0.02284 0.01808 2.06227 A14 2.03097 -0.00074 0.00000 0.02050 0.01516 2.04613 A15 1.75386 -0.00571 0.00000 -0.07880 -0.07841 1.67545 A16 2.09083 0.00100 0.00000 0.03852 0.03396 2.12479 A17 1.69246 -0.00872 0.00000 -0.06000 -0.05945 1.63302 A18 1.72166 0.00675 0.00000 -0.02321 -0.02199 1.69967 A19 2.03862 -0.00177 0.00000 0.01832 0.01862 2.05724 A20 2.11280 0.00026 0.00000 -0.01432 -0.01468 2.09811 A21 2.11015 0.00139 0.00000 0.00108 0.00078 2.11093 A22 2.09960 -0.02676 0.00000 -0.00035 -0.00035 2.09925 A23 2.14078 0.01221 0.00000 0.11270 0.11270 2.25348 A24 2.13729 0.00201 0.00000 0.01903 0.01902 2.15631 A25 2.13834 0.00081 0.00000 0.01466 0.01465 2.15300 A26 2.00750 -0.00282 0.00000 -0.03361 -0.03362 1.97388 A27 2.14530 0.00083 0.00000 0.01472 0.01471 2.16001 A28 2.13143 0.00197 0.00000 0.01962 0.01961 2.15104 A29 2.00645 -0.00280 0.00000 -0.03436 -0.03437 1.97208 D1 0.49913 -0.00045 0.00000 -0.03217 -0.03193 0.46720 D2 -3.04315 0.00020 0.00000 -0.01983 -0.01981 -3.06296 D3 -2.78305 -0.00105 0.00000 -0.02491 -0.02466 -2.80771 D4 -0.04215 -0.00040 0.00000 -0.01257 -0.01254 -0.05469 D5 0.05795 -0.00199 0.00000 -0.02526 -0.02498 0.03297 D6 2.97955 -0.00240 0.00000 0.00053 0.00039 2.97994 D7 -2.94353 -0.00136 0.00000 -0.03393 -0.03358 -2.97711 D8 -0.02193 -0.00178 0.00000 -0.00815 -0.00820 -0.03013 D9 -0.42270 -0.00002 0.00000 0.01764 0.01764 -0.40506 D10 2.82245 -0.00016 0.00000 -0.06670 -0.06711 2.75534 D11 3.10646 -0.00063 0.00000 0.00256 0.00285 3.10931 D12 0.06843 -0.00078 0.00000 -0.08178 -0.08190 -0.01347 D13 -0.15677 0.00249 0.00000 0.04783 0.04734 -0.10942 D14 2.93787 0.00360 0.00000 0.04619 0.04573 2.98360 D15 2.87936 0.00282 0.00000 0.13401 0.13371 3.01307 D16 -0.30919 0.00393 0.00000 0.13238 0.13210 -0.17709 D17 3.04915 0.00075 0.00000 0.06844 0.06847 3.11762 D18 -0.08757 0.00073 0.00000 0.07533 0.07536 -0.01221 D19 0.02042 0.00042 0.00000 -0.02395 -0.02398 -0.00356 D20 -3.11630 0.00040 0.00000 -0.01707 -0.01710 -3.13340 D21 0.69838 -0.00314 0.00000 -0.10285 -0.10331 0.59508 D22 -2.94436 0.00477 0.00000 0.06973 0.06962 -2.87474 D23 -1.10810 0.00916 0.00000 0.00499 0.00490 -1.10320 D24 -2.39853 -0.00411 0.00000 -0.10085 -0.10131 -2.49985 D25 0.24190 0.00380 0.00000 0.07173 0.07161 0.31352 D26 2.07817 0.00819 0.00000 0.00700 0.00689 2.08506 D27 3.11260 -0.00041 0.00000 0.01711 0.01707 3.12967 D28 -0.04020 0.00011 0.00000 0.02657 0.02653 -0.01367 D29 -0.07856 0.00070 0.00000 0.01595 0.01599 -0.06257 D30 3.05183 0.00122 0.00000 0.02541 0.02545 3.07728 D31 -0.65899 0.00333 0.00000 0.09157 0.09222 -0.56678 D32 2.70224 0.00390 0.00000 0.06790 0.06869 2.77093 D33 3.00163 -0.00438 0.00000 -0.08161 -0.08304 2.91859 D34 0.07968 -0.00381 0.00000 -0.10528 -0.10657 -0.02689 D35 1.18384 -0.00722 0.00000 -0.02727 -0.02716 1.15668 D36 -1.73812 -0.00666 0.00000 -0.05094 -0.05068 -1.78880 D37 0.83776 0.00275 0.00000 0.04811 0.04968 0.88744 D38 -1.24483 0.00281 0.00000 0.06033 0.05856 -1.18627 D39 2.91491 0.00238 0.00000 0.04106 0.04127 2.95617 D40 -1.60670 -0.00514 0.00000 -0.14605 -0.14605 -1.75275 Item Value Threshold Converged? Maximum Force 0.026765 0.000450 NO RMS Force 0.004835 0.000300 NO Maximum Displacement 0.327134 0.001800 NO RMS Displacement 0.072984 0.001200 NO Predicted change in Energy=-4.186906D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.640360 -1.059809 -0.035825 2 6 0 -2.436867 0.311718 -0.038247 3 6 0 -3.334006 1.187735 -0.824723 4 6 0 -4.031223 0.516526 -1.951583 5 6 0 -3.623724 -0.888200 -2.218882 6 6 0 -3.265477 -1.684576 -1.137101 7 1 0 -2.212072 -1.680352 0.752559 8 1 0 -1.889894 0.789447 0.775206 9 1 0 -3.917294 -1.318917 -3.174996 10 1 0 -3.292137 -2.766688 -1.207990 11 8 0 -1.781588 -0.480202 -2.683859 12 16 0 -0.958071 0.351601 -1.792076 13 8 0 -0.630703 1.736651 -1.900428 14 6 0 -5.010133 1.084373 -2.669840 15 1 0 -5.506160 0.594528 -3.495430 16 1 0 -5.385434 2.080896 -2.480341 17 6 0 -3.477591 2.490530 -0.542408 18 1 0 -4.106155 3.161131 -1.108233 19 1 0 -2.964718 2.979883 0.272675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386543 0.000000 3 C 2.480919 1.480138 0.000000 4 C 2.844197 2.498954 1.485412 0.000000 5 C 2.400457 2.757463 2.517364 1.486861 0.000000 6 C 1.412061 2.424720 2.890060 2.468724 1.390254 7 H 1.090896 2.155053 3.460127 3.930390 3.383745 8 H 2.154232 1.090463 2.191771 3.477808 3.845156 9 H 3.398837 3.832731 3.485299 2.208748 1.088969 10 H 2.170765 3.402406 3.973174 3.446545 2.158836 11 O 2.843505 2.838272 2.940817 2.567207 1.943227 12 S 2.811866 2.294416 2.698140 3.081705 2.970686 13 O 3.916077 2.959794 2.960794 3.613151 3.993674 14 C 4.141423 3.760848 2.494904 1.340377 2.452863 15 H 4.787328 4.631701 3.493254 2.136583 2.715073 16 H 4.834782 4.217566 2.783374 2.135586 3.462299 17 C 3.682729 2.466679 1.340743 2.487765 3.774617 18 H 4.595100 3.471389 2.137962 2.776831 4.226507 19 H 4.064418 2.737591 2.133647 3.486099 4.648033 6 7 8 9 10 6 C 0.000000 7 H 2.163446 0.000000 8 H 3.416129 2.490827 0.000000 9 H 2.170619 4.296988 4.915246 0.000000 10 H 1.084759 2.488055 4.306442 2.521106 0.000000 11 O 2.458639 3.665331 3.686309 2.346465 3.112550 12 S 3.146289 3.489487 2.766034 3.668800 3.938623 13 O 4.385146 4.605973 3.105121 4.665051 5.276625 14 C 3.613889 5.213988 4.657383 2.687989 4.463092 15 H 3.971988 5.837081 5.599438 2.507677 4.629477 16 H 4.525184 5.888027 4.948255 3.767852 5.431376 17 C 4.222578 4.546949 2.674055 4.651424 5.302427 18 H 4.918175 5.521780 3.752870 4.937408 5.984280 19 H 4.882121 4.744951 2.491143 5.592273 5.943286 11 12 13 14 15 11 O 0.000000 12 S 1.471514 0.000000 13 O 2.617774 1.427332 0.000000 14 C 3.587701 4.210301 4.494093 0.000000 15 H 3.960572 4.862668 5.255336 1.080551 0.000000 16 H 4.425873 4.802678 4.802320 1.081581 1.803959 17 C 4.035776 3.533365 3.243043 2.975219 4.053425 18 H 4.598425 4.274521 3.838682 2.751130 3.774411 19 H 4.702455 3.898422 3.422810 4.054020 5.132978 16 17 18 19 16 H 0.000000 17 C 2.750136 0.000000 18 H 2.164751 1.079331 0.000000 19 H 3.774539 1.080216 1.800732 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152541 -1.310117 1.546361 2 6 0 0.304718 0.063582 1.435485 3 6 0 -0.684625 0.854489 0.669669 4 6 0 -1.445605 0.085211 -0.347958 5 6 0 -1.009803 -1.321356 -0.553883 6 6 0 -0.536260 -2.029070 0.545074 7 1 0 0.665668 -1.860732 2.336031 8 1 0 0.897797 0.613482 2.166906 9 1 0 -1.363744 -1.826424 -1.451371 10 1 0 -0.528849 -3.113796 0.549029 11 8 0 0.772477 -0.889622 -1.196699 12 16 0 1.634354 0.027364 -0.434034 13 8 0 1.900853 1.411033 -0.661445 14 6 0 -2.499574 0.571046 -1.018574 15 1 0 -3.042445 0.009804 -1.765494 16 1 0 -2.894623 1.566186 -0.865441 17 6 0 -0.852603 2.168667 0.875369 18 1 0 -1.549050 2.778444 0.320311 19 1 0 -0.293784 2.729211 1.610473 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3217404 1.1171380 0.9224014 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 350.0793301732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\SJ1815_SO2_DA_TS_PM6_2(2ndC=C)(endo)(realPM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999696 0.016976 -0.017560 0.003247 Ang= 2.82 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) = 0.103975472107E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 1.0003 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 -0.001597000 -0.002413681 0.001063523 2 6 -0.000989583 0.001319487 0.001352208 3 6 0.000858848 -0.000962371 -0.000775496 4 6 -0.001096553 0.001287045 -0.002264897 5 6 -0.000939128 0.001157892 0.002943962 6 6 0.003488438 -0.001708384 0.000806101 7 1 -0.000375305 0.000117152 0.000248825 8 1 0.000137217 0.000119818 0.000314673 9 1 0.001540703 -0.000407432 -0.001005278 10 1 -0.000559592 -0.000165695 0.000408793 11 8 -0.002263734 0.000705723 -0.002270412 12 16 0.000179351 -0.001391920 -0.001595816 13 8 0.001837009 0.001632567 -0.000104270 14 6 0.000398262 0.000179721 -0.000235566 15 1 -0.000117849 0.000010279 0.000095919 16 1 0.000194081 0.000089255 -0.000280983 17 6 -0.000666652 0.000257799 0.001434380 18 1 -0.000220427 0.000039855 -0.000054685 19 1 0.000191915 0.000132892 -0.000080982 ------------------------------------------------------------------- Cartesian Forces: Max 0.003488438 RMS 0.001182956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008813060 RMS 0.001607147 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.23375 0.00172 0.01068 0.01134 0.01526 Eigenvalues --- 0.01690 0.01722 0.01846 0.02029 0.02229 Eigenvalues --- 0.02732 0.03223 0.04406 0.04670 0.04939 Eigenvalues --- 0.05657 0.06612 0.08474 0.08548 0.08655 Eigenvalues --- 0.09962 0.10196 0.10753 0.11155 0.11248 Eigenvalues --- 0.12056 0.14023 0.14282 0.14626 0.16098 Eigenvalues --- 0.17664 0.19002 0.24964 0.26171 0.26647 Eigenvalues --- 0.26744 0.26809 0.27348 0.27541 0.27755 Eigenvalues --- 0.28605 0.35268 0.37841 0.38040 0.39274 Eigenvalues --- 0.44856 0.47015 0.59985 0.65535 0.74068 Eigenvalues --- 0.75793 Eigenvectors required to have negative eigenvalues: R12 R14 A22 R1 D23 1 -0.59995 0.35564 -0.34880 0.20706 0.20087 R10 R2 D26 A18 D9 1 0.17759 -0.16829 0.16538 0.15117 -0.14815 RFO step: Lambda0=1.856718430D-04 Lambda=-2.67625091D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11781738 RMS(Int)= 0.00328795 Iteration 2 RMS(Cart)= 0.00508807 RMS(Int)= 0.00045907 Iteration 3 RMS(Cart)= 0.00001209 RMS(Int)= 0.00045901 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00045901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62019 0.00173 0.00000 0.00604 0.00617 2.62636 R2 2.66841 -0.00034 0.00000 -0.00940 -0.00933 2.65907 R3 2.06149 -0.00003 0.00000 -0.00131 -0.00131 2.06019 R4 2.79705 0.00081 0.00000 0.00036 0.00060 2.79765 R5 2.06068 0.00036 0.00000 0.00026 0.00026 2.06093 R6 2.80702 0.00120 0.00000 0.00086 0.00080 2.80782 R7 2.53364 0.00077 0.00000 0.00058 0.00058 2.53422 R8 2.80976 0.00091 0.00000 0.00135 0.00106 2.81082 R9 2.53295 0.00000 0.00000 -0.00082 -0.00082 2.53213 R10 2.62720 0.00337 0.00000 0.01275 0.01268 2.63988 R11 2.05785 0.00063 0.00000 0.01026 0.01026 2.06811 R12 3.67217 0.00091 0.00000 -0.11269 -0.11269 3.55948 R13 2.04990 0.00015 0.00000 -0.00163 -0.00163 2.04827 R14 2.78076 0.00023 0.00000 0.01689 0.01689 2.79764 R15 2.69727 0.00201 0.00000 -0.00242 -0.00242 2.69484 R16 2.04195 -0.00002 0.00000 0.00041 0.00041 2.04236 R17 2.04389 -0.00003 0.00000 0.00009 0.00009 2.04399 R18 2.03964 0.00018 0.00000 -0.00003 -0.00003 2.03961 R19 2.04131 0.00009 0.00000 -0.00034 -0.00034 2.04097 A1 2.09586 -0.00060 0.00000 -0.01070 -0.01073 2.08513 A2 2.10171 0.00024 0.00000 0.00232 0.00241 2.10412 A3 2.07802 0.00040 0.00000 0.00890 0.00890 2.08692 A4 2.09141 0.00004 0.00000 0.00567 0.00506 2.09647 A5 2.10095 -0.00007 0.00000 -0.00153 -0.00136 2.09959 A6 2.02764 0.00000 0.00000 -0.00205 -0.00177 2.02586 A7 2.00441 0.00100 0.00000 0.00140 -0.00002 2.00439 A8 2.12719 -0.00101 0.00000 -0.00819 -0.00876 2.11842 A9 2.15142 0.00003 0.00000 0.00808 0.00751 2.15893 A10 2.02044 -0.00076 0.00000 -0.00977 -0.01106 2.00938 A11 2.16262 0.00022 0.00000 0.00294 0.00333 2.16595 A12 2.09910 0.00051 0.00000 0.00827 0.00867 2.10777 A13 2.06227 -0.00028 0.00000 0.03239 0.03210 2.09436 A14 2.04613 0.00048 0.00000 -0.00714 -0.00762 2.03851 A15 1.67545 0.00103 0.00000 -0.02512 -0.02673 1.64872 A16 2.12479 -0.00033 0.00000 -0.01796 -0.01744 2.10735 A17 1.63302 0.00378 0.00000 0.06060 0.06071 1.69373 A18 1.69967 -0.00442 0.00000 -0.05729 -0.05731 1.64236 A19 2.05724 0.00082 0.00000 -0.00286 -0.00365 2.05359 A20 2.09811 -0.00032 0.00000 0.01604 0.01572 2.11384 A21 2.11093 -0.00023 0.00000 -0.00240 -0.00299 2.10794 A22 2.09925 0.00881 0.00000 -0.01114 -0.01114 2.08811 A23 2.25348 0.00215 0.00000 0.01831 0.01831 2.27179 A24 2.15631 0.00003 0.00000 0.00091 0.00091 2.15722 A25 2.15300 0.00006 0.00000 0.00439 0.00438 2.15738 A26 1.97388 -0.00010 0.00000 -0.00529 -0.00530 1.96858 A27 2.16001 -0.00012 0.00000 0.00221 0.00221 2.16222 A28 2.15104 0.00011 0.00000 0.00227 0.00227 2.15331 A29 1.97208 0.00001 0.00000 -0.00453 -0.00454 1.96755 D1 0.46720 -0.00015 0.00000 0.03612 0.03605 0.50326 D2 -3.06296 -0.00023 0.00000 0.04182 0.04141 -3.02155 D3 -2.80771 0.00027 0.00000 0.04136 0.04183 -2.76588 D4 -0.05469 0.00019 0.00000 0.04705 0.04719 -0.00750 D5 0.03297 -0.00052 0.00000 -0.02427 -0.02367 0.00930 D6 2.97994 0.00100 0.00000 0.03674 0.03790 3.01784 D7 -2.97711 -0.00093 0.00000 -0.02895 -0.02892 -3.00603 D8 -0.03013 0.00060 0.00000 0.03205 0.03265 0.00252 D9 -0.40506 0.00046 0.00000 -0.07390 -0.07458 -0.47964 D10 2.75534 -0.00060 0.00000 -0.14886 -0.14907 2.60627 D11 3.10931 0.00056 0.00000 -0.07939 -0.07972 3.02959 D12 -0.01347 -0.00050 0.00000 -0.15434 -0.15421 -0.16769 D13 -0.10942 -0.00063 0.00000 0.09390 0.09351 -0.01591 D14 2.98360 -0.00130 0.00000 0.12829 0.12804 3.11164 D15 3.01307 0.00044 0.00000 0.16983 0.16976 -3.10036 D16 -0.17709 -0.00023 0.00000 0.20422 0.20428 0.02719 D17 3.11762 0.00069 0.00000 0.06170 0.06165 -3.10392 D18 -0.01221 0.00077 0.00000 0.06693 0.06688 0.05467 D19 -0.00356 -0.00047 0.00000 -0.01955 -0.01950 -0.02307 D20 -3.13340 -0.00039 0.00000 -0.01432 -0.01427 3.13552 D21 0.59508 -0.00025 0.00000 -0.08178 -0.08178 0.51330 D22 -2.87474 -0.00072 0.00000 -0.06227 -0.06185 -2.93659 D23 -1.10320 -0.00511 0.00000 -0.14309 -0.14251 -1.24571 D24 -2.49985 0.00041 0.00000 -0.11469 -0.11492 -2.61476 D25 0.31352 -0.00007 0.00000 -0.09518 -0.09498 0.21853 D26 2.08506 -0.00446 0.00000 -0.17600 -0.17564 1.90941 D27 3.12967 0.00048 0.00000 0.01394 0.01370 -3.13982 D28 -0.01367 0.00066 0.00000 0.02061 0.02038 0.00671 D29 -0.06257 -0.00025 0.00000 0.04932 0.04955 -0.01302 D30 3.07728 -0.00007 0.00000 0.05599 0.05623 3.13351 D31 -0.56678 0.00045 0.00000 0.04216 0.04245 -0.52433 D32 2.77093 -0.00107 0.00000 -0.02147 -0.02109 2.74984 D33 2.91859 0.00079 0.00000 0.01899 0.01927 2.93786 D34 -0.02689 -0.00074 0.00000 -0.04464 -0.04427 -0.07116 D35 1.15668 0.00368 0.00000 0.05155 0.05241 1.20909 D36 -1.78880 0.00215 0.00000 -0.01208 -0.01113 -1.79993 D37 0.88744 0.00016 0.00000 0.08850 0.08744 0.97488 D38 -1.18627 -0.00027 0.00000 0.04956 0.04941 -1.13687 D39 2.95617 0.00003 0.00000 0.06514 0.06635 3.02252 D40 -1.75275 -0.00244 0.00000 -0.08644 -0.08644 -1.83918 Item Value Threshold Converged? Maximum Force 0.008813 0.000450 NO RMS Force 0.001607 0.000300 NO Maximum Displacement 0.329018 0.001800 NO RMS Displacement 0.118334 0.001200 NO Predicted change in Energy=-1.669588D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.615515 -1.046749 0.000885 2 6 0 -2.412422 0.327564 -0.038875 3 6 0 -3.337773 1.193432 -0.804213 4 6 0 -4.008104 0.529701 -1.952179 5 6 0 -3.630759 -0.892843 -2.167588 6 6 0 -3.245395 -1.685082 -1.083445 7 1 0 -2.188331 -1.647134 0.804376 8 1 0 -1.828169 0.820134 0.739218 9 1 0 -3.947891 -1.350184 -3.109911 10 1 0 -3.315787 -2.765541 -1.133328 11 8 0 -1.898109 -0.492532 -2.788558 12 16 0 -0.986860 0.314893 -1.946287 13 8 0 -0.579639 1.675532 -2.074537 14 6 0 -4.904272 1.129145 -2.747793 15 1 0 -5.388276 0.637941 -3.579972 16 1 0 -5.217351 2.157589 -2.628590 17 6 0 -3.584630 2.456548 -0.427363 18 1 0 -4.276130 3.111698 -0.934829 19 1 0 -3.098192 2.932163 0.411469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389807 0.000000 3 C 2.487619 1.480453 0.000000 4 C 2.870358 2.499559 1.485837 0.000000 5 C 2.399309 2.739555 2.509418 1.487421 0.000000 6 C 1.407121 2.415723 2.893501 2.498337 1.396966 7 H 1.090205 2.158871 3.460865 3.955854 3.388528 8 H 2.156456 1.090599 2.190989 3.475642 3.825329 9 H 3.397698 3.821487 3.486900 2.208604 1.094397 10 H 2.175101 3.403115 3.972690 3.465319 2.162382 11 O 2.933056 2.915104 2.975354 2.489291 1.883594 12 S 2.880636 2.381303 2.757345 3.028876 2.915098 13 O 3.982836 3.052873 3.074646 3.616943 3.989304 14 C 4.186664 3.766973 2.497110 1.339945 2.459047 15 H 4.832072 4.635883 3.495422 2.136890 2.725252 16 H 4.894024 4.233585 2.791194 2.137716 3.469141 17 C 3.660009 2.461212 1.341050 2.493418 3.774776 18 H 4.574482 3.468075 2.139468 2.788109 4.239405 19 H 4.029057 2.730756 2.135057 3.490932 4.643904 6 7 8 9 10 6 C 0.000000 7 H 2.163953 0.000000 8 H 3.406867 2.494269 0.000000 9 H 2.170765 4.301845 4.900949 0.000000 10 H 1.083897 2.505332 4.310047 2.511906 0.000000 11 O 2.478864 3.785038 3.764730 2.245092 3.148994 12 S 3.137734 3.585977 2.859196 3.590850 3.946375 13 O 4.402528 4.681468 3.194957 4.644575 5.300520 14 C 3.666306 5.263266 4.660166 2.681951 4.505370 15 H 4.027533 5.889289 5.600264 2.499661 4.675999 16 H 4.587178 5.952826 4.961599 3.761338 5.485341 17 C 4.206973 4.506333 2.669066 4.671105 5.276445 18 H 4.908524 5.479984 3.747828 4.974647 5.958490 19 H 4.855450 4.685316 2.486171 5.608975 5.907417 11 12 13 14 15 11 O 0.000000 12 S 1.480450 0.000000 13 O 2.636038 1.426049 0.000000 14 C 3.415921 4.080629 4.410699 0.000000 15 H 3.753075 4.705927 5.144504 1.080769 0.000000 16 H 4.250423 4.664559 4.695500 1.081631 1.801020 17 C 4.137230 3.693538 3.514703 2.981250 4.061946 18 H 4.699125 4.434463 4.126203 2.758970 3.788551 19 H 4.838276 4.106926 3.755324 4.061249 5.141940 16 17 18 19 16 H 0.000000 17 C 2.756910 0.000000 18 H 2.159872 1.079313 0.000000 19 H 3.785863 1.080034 1.797858 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.209671 -1.282000 1.613163 2 6 0 0.185654 0.102449 1.493637 3 6 0 -0.853215 0.758917 0.668081 4 6 0 -1.382178 -0.070626 -0.445368 5 6 0 -0.772575 -1.421521 -0.571422 6 6 0 -0.284856 -2.076237 0.562153 7 1 0 0.712939 -1.756937 2.455601 8 1 0 0.665312 0.728152 2.247182 9 1 0 -0.991195 -1.977908 -1.488125 10 1 0 -0.176267 -3.154591 0.576090 11 8 0 0.883404 -0.777375 -1.196509 12 16 0 1.632682 0.215892 -0.394179 13 8 0 1.814040 1.615451 -0.599021 14 6 0 -2.348002 0.326577 -1.284931 15 1 0 -2.727905 -0.284354 -2.091465 16 1 0 -2.827695 1.294502 -1.230694 17 6 0 -1.311299 1.983540 0.966196 18 1 0 -2.090273 2.485765 0.413127 19 1 0 -0.926577 2.579903 1.780329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2777855 1.0928262 0.9398353 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 349.0628261581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\SJ1815_SO2_DA_TS_PM6_2(2ndC=C)(endo)(realPM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997512 -0.003355 0.032839 -0.062286 Ang= -8.08 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) = 0.100536335284E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 1.0003 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 0.001932771 0.003822319 -0.001266756 2 6 0.001916194 -0.000270212 -0.001970583 3 6 0.000084677 -0.003510959 0.002880472 4 6 -0.000599316 0.001203526 0.000021851 5 6 0.000712275 -0.002609315 -0.002879343 6 6 -0.003138233 0.001484173 -0.000953211 7 1 0.000261138 0.000218726 -0.000147206 8 1 -0.000100556 -0.000390077 -0.000635934 9 1 -0.000585976 -0.000299205 0.000910112 10 1 0.000746025 0.000150600 0.000142384 11 8 0.002659393 0.002829811 0.004006632 12 16 -0.004568565 -0.002151722 0.000502287 13 8 -0.000467214 -0.000568538 0.000481940 14 6 -0.000039504 0.000076183 -0.000462290 15 1 0.000186878 -0.000204449 -0.000012111 16 1 0.000113886 -0.000067408 0.000459193 17 6 0.000904962 0.000833374 -0.000870825 18 1 0.000052857 -0.000196177 -0.000396162 19 1 -0.000071690 -0.000350650 0.000189549 ------------------------------------------------------------------- Cartesian Forces: Max 0.004568565 RMS 0.001578199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012333406 RMS 0.002150739 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.23468 0.00058 0.01081 0.01156 0.01531 Eigenvalues --- 0.01712 0.01836 0.01874 0.02058 0.02258 Eigenvalues --- 0.02736 0.03221 0.04472 0.04690 0.04959 Eigenvalues --- 0.05643 0.07089 0.08476 0.08553 0.08652 Eigenvalues --- 0.09954 0.10156 0.10753 0.11155 0.11246 Eigenvalues --- 0.12045 0.13993 0.14231 0.14600 0.15951 Eigenvalues --- 0.17673 0.18982 0.24922 0.26146 0.26640 Eigenvalues --- 0.26744 0.26808 0.27342 0.27541 0.27751 Eigenvalues --- 0.28583 0.35259 0.37762 0.38050 0.39257 Eigenvalues --- 0.44849 0.46988 0.60690 0.65538 0.74069 Eigenvalues --- 0.75797 Eigenvectors required to have negative eigenvalues: R12 R14 A22 R1 D23 1 0.60840 -0.35538 0.34952 -0.20605 -0.18374 R10 R2 D9 A18 D26 1 -0.17812 0.16763 0.15672 -0.14477 -0.14472 RFO step: Lambda0=3.306436272D-04 Lambda=-1.56756288D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05421549 RMS(Int)= 0.00094138 Iteration 2 RMS(Cart)= 0.00176740 RMS(Int)= 0.00022886 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00022886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62636 -0.00320 0.00000 -0.00809 -0.00812 2.61823 R2 2.65907 0.00084 0.00000 0.01086 0.01105 2.67012 R3 2.06019 -0.00013 0.00000 0.00024 0.00024 2.06043 R4 2.79765 -0.00257 0.00000 0.00215 0.00203 2.79969 R5 2.06093 -0.00068 0.00000 -0.00029 -0.00029 2.06064 R6 2.80782 -0.00024 0.00000 0.00156 0.00136 2.80919 R7 2.53422 -0.00020 0.00000 0.00081 0.00081 2.53503 R8 2.81082 -0.00003 0.00000 -0.00190 -0.00194 2.80888 R9 2.53213 -0.00025 0.00000 0.00199 0.00199 2.53412 R10 2.63988 -0.00261 0.00000 -0.01451 -0.01429 2.62560 R11 2.06811 -0.00049 0.00000 -0.00627 -0.00627 2.06184 R12 3.55948 -0.00381 0.00000 0.10984 0.10984 3.66932 R13 2.04827 -0.00021 0.00000 0.00130 0.00130 2.04956 R14 2.79764 -0.00402 0.00000 -0.03188 -0.03188 2.76576 R15 2.69484 -0.00072 0.00000 0.00230 0.00230 2.69714 R16 2.04236 0.00002 0.00000 0.00018 0.00018 2.04254 R17 2.04399 -0.00005 0.00000 -0.00004 -0.00004 2.04395 R18 2.03961 0.00003 0.00000 0.00069 0.00069 2.04029 R19 2.04097 -0.00004 0.00000 0.00014 0.00014 2.04111 A1 2.08513 0.00101 0.00000 0.00316 0.00295 2.08808 A2 2.10412 -0.00079 0.00000 -0.00015 -0.00003 2.10408 A3 2.08692 -0.00030 0.00000 -0.00311 -0.00301 2.08392 A4 2.09647 -0.00049 0.00000 -0.01825 -0.01884 2.07763 A5 2.09959 0.00011 0.00000 0.00524 0.00542 2.10500 A6 2.02586 0.00036 0.00000 0.00507 0.00519 2.03105 A7 2.00439 0.00072 0.00000 0.00251 0.00145 2.00584 A8 2.11842 0.00017 0.00000 -0.00152 -0.00132 2.11710 A9 2.15893 -0.00080 0.00000 0.00099 0.00117 2.16010 A10 2.00938 -0.00100 0.00000 0.00544 0.00448 2.01386 A11 2.16595 0.00056 0.00000 -0.00439 -0.00423 2.16173 A12 2.10777 0.00045 0.00000 -0.00059 -0.00042 2.10734 A13 2.09436 0.00058 0.00000 -0.00025 -0.00102 2.09334 A14 2.03851 -0.00022 0.00000 0.00808 0.00832 2.04683 A15 1.64872 -0.00238 0.00000 -0.03618 -0.03638 1.61234 A16 2.10735 0.00011 0.00000 0.00084 0.00092 2.10827 A17 1.69373 -0.00436 0.00000 -0.02661 -0.02667 1.66706 A18 1.64236 0.00537 0.00000 0.03561 0.03572 1.67808 A19 2.05359 -0.00105 0.00000 0.00540 0.00533 2.05892 A20 2.11384 -0.00021 0.00000 -0.01650 -0.01661 2.09723 A21 2.10794 0.00103 0.00000 0.00751 0.00730 2.11524 A22 2.08811 -0.01233 0.00000 -0.00484 -0.00484 2.08327 A23 2.27179 0.00050 0.00000 0.01724 0.01724 2.28903 A24 2.15722 -0.00007 0.00000 -0.00362 -0.00362 2.15360 A25 2.15738 -0.00040 0.00000 -0.00410 -0.00410 2.15328 A26 1.96858 0.00047 0.00000 0.00773 0.00773 1.97631 A27 2.16222 -0.00033 0.00000 -0.00407 -0.00408 2.15814 A28 2.15331 -0.00013 0.00000 -0.00348 -0.00349 2.14982 A29 1.96755 0.00046 0.00000 0.00767 0.00766 1.97520 D1 0.50326 0.00041 0.00000 0.01181 0.01175 0.51500 D2 -3.02155 0.00044 0.00000 -0.01097 -0.01096 -3.03251 D3 -2.76588 -0.00031 0.00000 0.01068 0.01067 -2.75520 D4 -0.00750 -0.00029 0.00000 -0.01211 -0.01203 -0.01953 D5 0.00930 0.00009 0.00000 0.01758 0.01751 0.02681 D6 3.01784 -0.00175 0.00000 -0.01216 -0.01188 3.00596 D7 -3.00603 0.00084 0.00000 0.01849 0.01836 -2.98767 D8 0.00252 -0.00100 0.00000 -0.01125 -0.01103 -0.00852 D9 -0.47964 -0.00097 0.00000 -0.06813 -0.06794 -0.54758 D10 2.60627 0.00061 0.00000 -0.03005 -0.02984 2.57643 D11 3.02959 -0.00096 0.00000 -0.04658 -0.04652 2.98307 D12 -0.16769 0.00063 0.00000 -0.00850 -0.00842 -0.17611 D13 -0.01591 0.00129 0.00000 0.09016 0.09037 0.07446 D14 3.11164 0.00224 0.00000 0.12825 0.12844 -3.04310 D15 -3.10036 -0.00037 0.00000 0.05117 0.05130 -3.04906 D16 0.02719 0.00057 0.00000 0.08926 0.08938 0.11657 D17 -3.10392 -0.00107 0.00000 -0.02340 -0.02339 -3.12730 D18 0.05467 -0.00113 0.00000 -0.03285 -0.03284 0.02183 D19 -0.02307 0.00071 0.00000 0.01818 0.01817 -0.00490 D20 3.13552 0.00065 0.00000 0.00873 0.00872 -3.13895 D21 0.51330 -0.00049 0.00000 -0.06439 -0.06420 0.44910 D22 -2.93659 0.00114 0.00000 -0.03399 -0.03376 -2.97035 D23 -1.24571 0.00593 0.00000 -0.01140 -0.01135 -1.25706 D24 -2.61476 -0.00140 0.00000 -0.10106 -0.10096 -2.71572 D25 0.21853 0.00022 0.00000 -0.07066 -0.07052 0.14802 D26 1.90941 0.00502 0.00000 -0.04807 -0.04811 1.86131 D27 -3.13982 -0.00057 0.00000 -0.02387 -0.02381 3.11956 D28 0.00671 -0.00068 0.00000 -0.02927 -0.02921 -0.02250 D29 -0.01302 0.00042 0.00000 0.01631 0.01625 0.00323 D30 3.13351 0.00031 0.00000 0.01091 0.01085 -3.13883 D31 -0.52433 -0.00017 0.00000 0.00705 0.00711 -0.51722 D32 2.74984 0.00177 0.00000 0.03861 0.03874 2.78858 D33 2.93786 -0.00181 0.00000 -0.02583 -0.02571 2.91214 D34 -0.07116 0.00013 0.00000 0.00573 0.00592 -0.06524 D35 1.20909 -0.00548 0.00000 -0.05163 -0.05156 1.15753 D36 -1.79993 -0.00354 0.00000 -0.02008 -0.01993 -1.81986 D37 0.97488 0.00076 0.00000 -0.00315 -0.00263 0.97225 D38 -1.13687 0.00134 0.00000 0.00842 0.00795 -1.12891 D39 3.02252 0.00092 0.00000 0.00509 0.00504 3.02756 D40 -1.83918 0.00097 0.00000 -0.01395 -0.01395 -1.85313 Item Value Threshold Converged? Maximum Force 0.012333 0.000450 NO RMS Force 0.002151 0.000300 NO Maximum Displacement 0.154866 0.001800 NO RMS Displacement 0.054259 0.001200 NO Predicted change in Energy=-6.920768D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.583796 -1.033361 -0.015662 2 6 0 -2.377417 0.335415 -0.074776 3 6 0 -3.358703 1.180218 -0.794717 4 6 0 -4.027173 0.520489 -1.947000 5 6 0 -3.687938 -0.913048 -2.145138 6 6 0 -3.270669 -1.682443 -1.066080 7 1 0 -2.120000 -1.630424 0.769981 8 1 0 -1.763355 0.837151 0.673726 9 1 0 -4.027029 -1.384016 -3.069074 10 1 0 -3.327828 -2.765192 -1.092684 11 8 0 -1.900550 -0.486942 -2.772791 12 16 0 -1.016956 0.319232 -1.929344 13 8 0 -0.596021 1.678538 -2.039777 14 6 0 -4.861530 1.149928 -2.787195 15 1 0 -5.328225 0.667665 -3.634476 16 1 0 -5.135399 2.191265 -2.684743 17 6 0 -3.619428 2.435642 -0.400385 18 1 0 -4.335477 3.079585 -0.888558 19 1 0 -3.126112 2.906574 0.437170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385509 0.000000 3 C 2.471304 1.481530 0.000000 4 C 2.868424 2.502233 1.486557 0.000000 5 C 2.401723 2.750004 2.512727 1.486395 0.000000 6 C 1.412969 2.419160 2.876842 2.490227 1.389405 7 H 1.090333 2.155087 3.447082 3.955468 3.386883 8 H 2.155735 1.090444 2.195258 3.477550 3.835781 9 H 3.395468 3.826680 3.492085 2.210473 1.091078 10 H 2.170898 3.398997 3.956766 3.466214 2.160503 11 O 2.892604 2.860587 2.969581 2.493867 1.941718 12 S 2.818985 2.300118 2.740886 3.016989 2.949445 13 O 3.924626 2.972975 3.070978 3.622497 4.035761 14 C 4.199550 3.767156 2.495871 1.340997 2.458745 15 H 4.849865 4.635636 3.493703 2.135877 2.721640 16 H 4.902335 4.226414 2.784073 2.136333 3.467431 17 C 3.640677 2.461618 1.341478 2.495212 3.776583 18 H 4.554850 3.467954 2.137869 2.786453 4.235495 19 H 4.002781 2.726443 2.133529 3.491358 4.644726 6 7 8 9 10 6 C 0.000000 7 H 2.167457 0.000000 8 H 3.412810 2.495072 0.000000 9 H 2.161740 4.293695 4.905747 0.000000 10 H 1.084583 2.493205 4.306351 2.510507 0.000000 11 O 2.493854 3.729201 3.694662 2.326894 3.170221 12 S 3.135467 3.507738 2.757050 3.641508 3.943831 13 O 4.404318 4.600704 3.071433 4.712802 5.301555 14 C 3.676330 5.282031 4.655588 2.682671 4.533406 15 H 4.043909 5.913811 5.594429 2.494431 4.716651 16 H 4.593789 5.969343 4.948093 3.762822 5.510756 17 C 4.186097 4.488979 2.674677 4.677373 5.254805 18 H 4.882851 5.462900 3.753006 4.977300 5.934512 19 H 4.831122 4.659117 2.489092 5.613783 5.877931 11 12 13 14 15 11 O 0.000000 12 S 1.463577 0.000000 13 O 2.632187 1.427268 0.000000 14 C 3.383335 4.025757 4.362641 0.000000 15 H 3.718142 4.649293 5.094967 1.080864 0.000000 16 H 4.200571 4.586579 4.613548 1.081611 1.805694 17 C 4.138157 3.686430 3.521619 2.982069 4.062643 18 H 4.711615 4.440198 4.155931 2.757739 3.787211 19 H 4.829265 4.091854 3.747626 4.061282 5.142015 16 17 18 19 16 H 0.000000 17 C 2.752486 0.000000 18 H 2.157607 1.079676 0.000000 19 H 3.780905 1.080109 1.802790 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.279543 -1.257616 1.589677 2 6 0 0.265537 0.120232 1.444845 3 6 0 -0.840819 0.752715 0.689286 4 6 0 -1.401270 -0.074735 -0.411202 5 6 0 -0.839483 -1.445990 -0.527058 6 6 0 -0.300300 -2.071165 0.590477 7 1 0 0.835928 -1.723809 2.403265 8 1 0 0.795517 0.758319 2.152682 9 1 0 -1.103684 -2.021115 -1.415810 10 1 0 -0.184814 -3.148846 0.630294 11 8 0 0.854584 -0.782085 -1.205024 12 16 0 1.602732 0.204568 -0.424737 13 8 0 1.801824 1.603863 -0.623304 14 6 0 -2.328901 0.361317 -1.275860 15 1 0 -2.716935 -0.240382 -2.085585 16 1 0 -2.764275 1.350493 -1.232703 17 6 0 -1.295890 1.973053 1.010608 18 1 0 -2.107400 2.463971 0.494708 19 1 0 -0.879817 2.567196 1.810928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2849433 1.1033600 0.9473853 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 349.6476854833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\SJ1815_SO2_DA_TS_PM6_2(2ndC=C)(endo)(realPM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.001515 -0.011254 0.002683 Ang= 1.34 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) = 0.975341939471E-02 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 1.0003 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 -0.000672957 -0.002037495 -0.000098751 2 6 -0.001566055 0.001312764 0.001721151 3 6 0.001058602 0.000172348 0.000087374 4 6 0.000356546 0.001530025 -0.001985627 5 6 -0.001877735 -0.000273214 0.000383789 6 6 0.000984460 0.000108289 0.001758761 7 1 0.000194032 -0.000213238 -0.000253007 8 1 -0.000339247 0.000225468 0.000584318 9 1 0.000124898 0.000211824 -0.000444879 10 1 -0.000059300 -0.000023959 -0.000181479 11 8 -0.002052498 -0.001934960 -0.002337480 12 16 0.004756417 0.003078774 0.000353855 13 8 -0.000493424 -0.000733723 -0.000008571 14 6 -0.000323983 -0.000635419 0.001013099 15 1 -0.000042001 0.000175320 0.000040007 16 1 -0.000035629 -0.000078688 -0.000107139 17 6 0.000066567 -0.000982508 -0.000576836 18 1 -0.000015269 -0.000055206 0.000183883 19 1 -0.000063421 0.000153598 -0.000132466 ------------------------------------------------------------------- Cartesian Forces: Max 0.004756417 RMS 0.001166009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007266411 RMS 0.001224097 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.23774 0.00124 0.01078 0.01141 0.01569 Eigenvalues --- 0.01718 0.01819 0.01904 0.02060 0.02286 Eigenvalues --- 0.02734 0.03229 0.04527 0.04717 0.05004 Eigenvalues --- 0.05610 0.07361 0.08477 0.08566 0.08650 Eigenvalues --- 0.09970 0.10208 0.10756 0.11155 0.11248 Eigenvalues --- 0.12081 0.13935 0.14229 0.14609 0.15997 Eigenvalues --- 0.17737 0.18942 0.24926 0.26135 0.26637 Eigenvalues --- 0.26744 0.26808 0.27334 0.27540 0.27747 Eigenvalues --- 0.28578 0.35272 0.37774 0.38134 0.39330 Eigenvalues --- 0.44843 0.46967 0.61679 0.65563 0.74063 Eigenvalues --- 0.75794 Eigenvectors required to have negative eigenvalues: R12 R14 A22 R1 D23 1 0.62346 -0.35486 0.34896 -0.20402 -0.18768 R10 R2 D26 D9 A18 1 -0.17807 0.16732 -0.15644 0.14154 -0.13814 RFO step: Lambda0=9.384626697D-05 Lambda=-5.23505366D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06515880 RMS(Int)= 0.00101200 Iteration 2 RMS(Cart)= 0.00181087 RMS(Int)= 0.00021176 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00021176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61823 0.00143 0.00000 0.00188 0.00197 2.62021 R2 2.67012 -0.00066 0.00000 -0.00436 -0.00414 2.66599 R3 2.06043 0.00002 0.00000 0.00014 0.00014 2.06057 R4 2.79969 -0.00003 0.00000 -0.00342 -0.00355 2.79614 R5 2.06064 0.00031 0.00000 -0.00014 -0.00014 2.06050 R6 2.80919 0.00054 0.00000 0.00061 0.00039 2.80958 R7 2.53503 -0.00098 0.00000 0.00001 0.00001 2.53503 R8 2.80888 0.00035 0.00000 0.00217 0.00210 2.81098 R9 2.53412 -0.00060 0.00000 -0.00165 -0.00165 2.53246 R10 2.62560 0.00171 0.00000 0.00553 0.00566 2.63125 R11 2.06184 0.00025 0.00000 0.00104 0.00104 2.06288 R12 3.66932 0.00277 0.00000 -0.03886 -0.03886 3.63046 R13 2.04956 0.00003 0.00000 -0.00041 -0.00041 2.04915 R14 2.76576 0.00406 0.00000 0.01137 0.01137 2.77713 R15 2.69714 -0.00084 0.00000 -0.00090 -0.00090 2.69625 R16 2.04254 -0.00009 0.00000 -0.00035 -0.00035 2.04219 R17 2.04395 -0.00008 0.00000 -0.00008 -0.00008 2.04387 R18 2.04029 -0.00011 0.00000 -0.00014 -0.00014 2.04015 R19 2.04111 -0.00006 0.00000 -0.00005 -0.00005 2.04106 A1 2.08808 -0.00040 0.00000 0.00189 0.00166 2.08973 A2 2.10408 0.00042 0.00000 -0.00116 -0.00104 2.10304 A3 2.08392 0.00002 0.00000 -0.00076 -0.00063 2.08328 A4 2.07763 -0.00024 0.00000 0.01086 0.01024 2.08787 A5 2.10500 0.00025 0.00000 -0.00262 -0.00241 2.10260 A6 2.03105 0.00007 0.00000 -0.00189 -0.00165 2.02940 A7 2.00584 0.00101 0.00000 0.00534 0.00437 2.01021 A8 2.11710 -0.00001 0.00000 0.00167 0.00215 2.11925 A9 2.16010 -0.00101 0.00000 -0.00705 -0.00656 2.15354 A10 2.01386 -0.00031 0.00000 -0.00118 -0.00228 2.01158 A11 2.16173 0.00016 0.00000 0.00309 0.00335 2.16507 A12 2.10734 0.00017 0.00000 -0.00115 -0.00088 2.10646 A13 2.09334 -0.00066 0.00000 -0.00751 -0.00797 2.08537 A14 2.04683 0.00022 0.00000 -0.00084 -0.00070 2.04613 A15 1.61234 0.00084 0.00000 0.02641 0.02646 1.63880 A16 2.10827 0.00027 0.00000 0.00319 0.00331 2.11158 A17 1.66706 0.00206 0.00000 0.00144 0.00151 1.66857 A18 1.67808 -0.00235 0.00000 -0.00927 -0.00929 1.66879 A19 2.05892 0.00105 0.00000 -0.00041 -0.00060 2.05832 A20 2.09723 -0.00017 0.00000 0.00441 0.00451 2.10173 A21 2.11524 -0.00077 0.00000 -0.00344 -0.00335 2.11189 A22 2.08327 0.00727 0.00000 0.00953 0.00953 2.09279 A23 2.28903 -0.00054 0.00000 -0.00930 -0.00930 2.27973 A24 2.15360 0.00014 0.00000 0.00184 0.00184 2.15543 A25 2.15328 0.00005 0.00000 0.00058 0.00058 2.15386 A26 1.97631 -0.00019 0.00000 -0.00242 -0.00242 1.97389 A27 2.15814 -0.00002 0.00000 0.00066 0.00066 2.15880 A28 2.14982 0.00020 0.00000 0.00173 0.00173 2.15155 A29 1.97520 -0.00018 0.00000 -0.00242 -0.00243 1.97278 D1 0.51500 -0.00082 0.00000 -0.02152 -0.02165 0.49335 D2 -3.03251 -0.00057 0.00000 -0.00423 -0.00430 -3.03681 D3 -2.75520 -0.00041 0.00000 -0.02182 -0.02190 -2.77710 D4 -0.01953 -0.00015 0.00000 -0.00452 -0.00455 -0.02408 D5 0.02681 0.00012 0.00000 -0.00595 -0.00598 0.02083 D6 3.00596 0.00080 0.00000 -0.00247 -0.00245 3.00351 D7 -2.98767 -0.00032 0.00000 -0.00563 -0.00570 -2.99337 D8 -0.00852 0.00036 0.00000 -0.00215 -0.00217 -0.01069 D9 -0.54758 0.00091 0.00000 0.07158 0.07166 -0.47592 D10 2.57643 0.00017 0.00000 0.06934 0.06939 2.64581 D11 2.98307 0.00062 0.00000 0.05533 0.05534 3.03841 D12 -0.17611 -0.00012 0.00000 0.05309 0.05307 -0.12304 D13 0.07446 -0.00069 0.00000 -0.08956 -0.08954 -0.01509 D14 -3.04310 -0.00153 0.00000 -0.12578 -0.12582 3.11426 D15 -3.04906 0.00005 0.00000 -0.08736 -0.08733 -3.13638 D16 0.11657 -0.00079 0.00000 -0.12358 -0.12361 -0.00704 D17 -3.12730 0.00051 0.00000 -0.00308 -0.00306 -3.13037 D18 0.02183 0.00047 0.00000 0.00168 0.00169 0.02352 D19 -0.00490 -0.00027 0.00000 -0.00539 -0.00540 -0.01030 D20 -3.13895 -0.00032 0.00000 -0.00063 -0.00065 -3.13960 D21 0.44910 -0.00007 0.00000 0.06511 0.06502 0.51412 D22 -2.97035 -0.00068 0.00000 0.04552 0.04553 -2.92482 D23 -1.25706 -0.00287 0.00000 0.04885 0.04890 -1.20816 D24 -2.71572 0.00074 0.00000 0.10017 0.10004 -2.61568 D25 0.14802 0.00013 0.00000 0.08058 0.08055 0.22857 D26 1.86131 -0.00206 0.00000 0.08391 0.08392 1.94523 D27 3.11956 0.00045 0.00000 0.01458 0.01461 3.13417 D28 -0.02250 0.00045 0.00000 0.01696 0.01700 -0.00551 D29 0.00323 -0.00043 0.00000 -0.02350 -0.02353 -0.02030 D30 -3.13883 -0.00043 0.00000 -0.02111 -0.02115 3.12321 D31 -0.51722 0.00021 0.00000 -0.01472 -0.01463 -0.53185 D32 2.78858 -0.00053 0.00000 -0.01900 -0.01895 2.76963 D33 2.91214 0.00086 0.00000 0.00631 0.00635 2.91849 D34 -0.06524 0.00011 0.00000 0.00202 0.00202 -0.06322 D35 1.15753 0.00230 0.00000 0.01570 0.01571 1.17324 D36 -1.81986 0.00155 0.00000 0.01142 0.01139 -1.80847 D37 0.97225 -0.00052 0.00000 -0.01094 -0.01105 0.96121 D38 -1.12891 -0.00018 0.00000 -0.00711 -0.00699 -1.13590 D39 3.02756 -0.00042 0.00000 -0.00897 -0.00898 3.01858 D40 -1.85313 0.00035 0.00000 0.01900 0.01900 -1.83412 Item Value Threshold Converged? Maximum Force 0.007266 0.000450 NO RMS Force 0.001224 0.000300 NO Maximum Displacement 0.204492 0.001800 NO RMS Displacement 0.065156 0.001200 NO Predicted change in Energy=-2.414545D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.610976 -1.046682 -0.015173 2 6 0 -2.408152 0.324548 -0.048669 3 6 0 -3.343422 1.183966 -0.807642 4 6 0 -4.024581 0.521669 -1.951255 5 6 0 -3.650373 -0.900403 -2.175660 6 6 0 -3.258451 -1.684772 -1.094022 7 1 0 -2.170614 -1.651977 0.777728 8 1 0 -1.824532 0.816335 0.730075 9 1 0 -3.963142 -1.356763 -3.116705 10 1 0 -3.309968 -2.766890 -1.141071 11 8 0 -1.868483 -0.476582 -2.755385 12 16 0 -0.989832 0.327887 -1.894860 13 8 0 -0.584878 1.692156 -1.997415 14 6 0 -4.927187 1.123768 -2.737833 15 1 0 -5.412129 0.635636 -3.571157 16 1 0 -5.243612 2.149355 -2.604252 17 6 0 -3.563134 2.459714 -0.455838 18 1 0 -4.244239 3.115747 -0.976658 19 1 0 -3.065901 2.939563 0.374271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386553 0.000000 3 C 2.477958 1.479652 0.000000 4 C 2.864685 2.504303 1.486764 0.000000 5 C 2.401967 2.750946 2.512028 1.487507 0.000000 6 C 1.410780 2.419326 2.884248 2.488008 1.392399 7 H 1.090408 2.155459 3.454192 3.950858 3.387779 8 H 2.155161 1.090371 2.192430 3.480886 3.837209 9 H 3.397647 3.828531 3.488715 2.211460 1.091630 10 H 2.171486 3.400530 3.965041 3.461458 2.161024 11 O 2.895699 2.873911 2.954076 2.508363 1.921154 12 S 2.837388 2.328103 2.730257 3.041453 2.943811 13 O 3.941521 2.998715 3.046864 3.633693 4.018754 14 C 4.181934 3.770398 2.497514 1.340122 2.458366 15 H 4.829252 4.639890 3.495316 2.135968 2.722244 16 H 4.883519 4.230929 2.787563 2.135838 3.467438 17 C 3.660001 2.461444 1.341482 2.491029 3.775683 18 H 4.573601 3.467445 2.138181 2.779808 4.233172 19 H 4.030977 2.729436 2.134493 3.489033 4.646406 6 7 8 9 10 6 C 0.000000 7 H 2.165159 0.000000 8 H 3.411596 2.492912 0.000000 9 H 2.166893 4.297315 4.908536 0.000000 10 H 1.084365 2.494584 4.306647 2.513608 0.000000 11 O 2.480294 3.735735 3.717794 2.300623 3.151095 12 S 3.136681 3.529424 2.797426 3.629260 3.940669 13 O 4.400881 4.625926 3.121378 4.686298 5.295520 14 C 3.657142 5.259527 4.663407 2.688115 4.505804 15 H 4.019803 5.886713 5.603936 2.505143 4.679912 16 H 4.574077 5.944007 4.958304 3.767635 5.481728 17 C 4.204388 4.512959 2.670172 4.669660 5.277407 18 H 4.902095 5.487165 3.749028 4.966102 5.958634 19 H 4.855660 4.695376 2.485093 5.608064 5.909267 11 12 13 14 15 11 O 0.000000 12 S 1.469592 0.000000 13 O 2.631651 1.426792 0.000000 14 C 3.452115 4.104485 4.441501 0.000000 15 H 3.802623 4.739346 5.186064 1.080681 0.000000 16 H 4.279005 4.681413 4.720284 1.081571 1.804065 17 C 4.096535 3.638318 3.440293 2.975382 4.056015 18 H 4.659712 4.382514 4.057029 2.745202 3.774433 19 H 4.785249 4.034833 3.651903 4.055452 5.136076 16 17 18 19 16 H 0.000000 17 C 2.745180 0.000000 18 H 2.140496 1.079601 0.000000 19 H 3.773388 1.080082 1.801258 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.218272 -1.281092 1.587111 2 6 0 0.262340 0.098871 1.459473 3 6 0 -0.784926 0.795144 0.679854 4 6 0 -1.416536 -0.014588 -0.395260 5 6 0 -0.888675 -1.397587 -0.541397 6 6 0 -0.380909 -2.058701 0.573896 7 1 0 0.745957 -1.778617 2.401363 8 1 0 0.806739 0.704132 2.184868 9 1 0 -1.172492 -1.948258 -1.440210 10 1 0 -0.309865 -3.140477 0.597610 11 8 0 0.817002 -0.816574 -1.207674 12 16 0 1.620918 0.137248 -0.430728 13 8 0 1.864662 1.528331 -0.633730 14 6 0 -2.402745 0.428379 -1.187155 15 1 0 -2.851029 -0.165860 -1.970603 16 1 0 -2.830420 1.418672 -1.108350 17 6 0 -1.139238 2.058942 0.957072 18 1 0 -1.904489 2.598048 0.419213 19 1 0 -0.677889 2.646131 1.737421 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2938903 1.1022994 0.9364798 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 349.5280400653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\SJ1815_SO2_DA_TS_PM6_2(2ndC=C)(endo)(realPM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999729 0.001411 -0.006191 0.022393 Ang= 2.67 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) = 0.954712374687E-02 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 1.0003 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 0.000010377 -0.000299572 -0.000035317 2 6 -0.000160040 0.000446690 0.000050951 3 6 -0.000007095 -0.000213188 0.000312901 4 6 0.000226374 0.000291780 -0.000567287 5 6 -0.000559943 -0.000526153 0.000429205 6 6 -0.000163279 0.000176013 0.000202409 7 1 0.000073229 -0.000053576 -0.000066462 8 1 -0.000059138 0.000029731 0.000056769 9 1 0.000080812 0.000047626 -0.000048921 10 1 0.000108195 -0.000017150 -0.000029610 11 8 -0.000642084 -0.000016461 -0.000612299 12 16 0.001003083 0.000823562 0.000302917 13 8 -0.000093555 -0.000424249 0.000118528 14 6 0.000046880 -0.000119596 -0.000010561 15 1 0.000018487 0.000037089 -0.000000334 16 1 -0.000042512 -0.000019136 0.000011503 17 6 0.000219688 -0.000150041 -0.000134592 18 1 -0.000008647 -0.000009513 0.000026175 19 1 -0.000050832 -0.000003855 -0.000005973 ------------------------------------------------------------------- Cartesian Forces: Max 0.001003083 RMS 0.000287683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001009162 RMS 0.000187253 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.23732 0.00221 0.01057 0.01111 0.01542 Eigenvalues --- 0.01686 0.01761 0.01896 0.02052 0.02327 Eigenvalues --- 0.02671 0.03227 0.04543 0.04725 0.05026 Eigenvalues --- 0.05666 0.07271 0.08479 0.08587 0.08642 Eigenvalues --- 0.09962 0.10215 0.10757 0.11156 0.11248 Eigenvalues --- 0.12083 0.13953 0.14253 0.14615 0.16023 Eigenvalues --- 0.17692 0.18984 0.24952 0.26157 0.26641 Eigenvalues --- 0.26744 0.26808 0.27345 0.27541 0.27752 Eigenvalues --- 0.28593 0.35276 0.37805 0.38216 0.39353 Eigenvalues --- 0.44853 0.46991 0.61812 0.65597 0.74065 Eigenvalues --- 0.75795 Eigenvectors required to have negative eigenvalues: R12 R14 A22 R1 D23 1 -0.62420 0.35331 -0.34889 0.20394 0.18653 R10 R2 D26 D9 A18 1 0.17807 -0.16770 0.15449 -0.14153 0.13732 RFO step: Lambda0=6.717585913D-07 Lambda=-2.49563337D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00506720 RMS(Int)= 0.00001360 Iteration 2 RMS(Cart)= 0.00003051 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62021 0.00025 0.00000 0.00154 0.00154 2.62175 R2 2.66599 -0.00006 0.00000 -0.00098 -0.00098 2.66501 R3 2.06057 0.00001 0.00000 0.00001 0.00001 2.06058 R4 2.79614 -0.00021 0.00000 -0.00040 -0.00040 2.79574 R5 2.06050 0.00002 0.00000 0.00026 0.00026 2.06076 R6 2.80958 0.00011 0.00000 0.00020 0.00020 2.80977 R7 2.53503 -0.00021 0.00000 -0.00011 -0.00011 2.53492 R8 2.81098 -0.00007 0.00000 -0.00001 -0.00001 2.81097 R9 2.53246 -0.00006 0.00000 -0.00016 -0.00016 2.53231 R10 2.63125 0.00006 0.00000 0.00048 0.00048 2.63174 R11 2.06288 0.00000 0.00000 -0.00001 -0.00001 2.06288 R12 3.63046 0.00039 0.00000 0.00044 0.00044 3.63090 R13 2.04915 0.00001 0.00000 0.00032 0.00032 2.04947 R14 2.77713 0.00101 0.00000 0.00563 0.00563 2.78276 R15 2.69625 -0.00044 0.00000 -0.00108 -0.00108 2.69516 R16 2.04219 -0.00002 0.00000 -0.00009 -0.00009 2.04210 R17 2.04387 0.00000 0.00000 0.00000 0.00000 2.04387 R18 2.04015 -0.00001 0.00000 0.00004 0.00004 2.04019 R19 2.04106 -0.00003 0.00000 -0.00010 -0.00010 2.04096 A1 2.08973 -0.00007 0.00000 -0.00032 -0.00032 2.08941 A2 2.10304 0.00008 0.00000 0.00022 0.00022 2.10326 A3 2.08328 -0.00001 0.00000 0.00005 0.00005 2.08334 A4 2.08787 -0.00001 0.00000 -0.00027 -0.00027 2.08760 A5 2.10260 0.00003 0.00000 -0.00048 -0.00048 2.10212 A6 2.02940 0.00000 0.00000 -0.00038 -0.00038 2.02903 A7 2.01021 0.00015 0.00000 0.00166 0.00165 2.01185 A8 2.11925 -0.00010 0.00000 -0.00078 -0.00078 2.11847 A9 2.15354 -0.00005 0.00000 -0.00078 -0.00078 2.15276 A10 2.01158 -0.00011 0.00000 -0.00110 -0.00111 2.01047 A11 2.16507 0.00016 0.00000 0.00101 0.00101 2.16608 A12 2.10646 -0.00004 0.00000 0.00011 0.00012 2.10658 A13 2.08537 0.00007 0.00000 0.00195 0.00195 2.08731 A14 2.04613 -0.00011 0.00000 -0.00090 -0.00091 2.04522 A15 1.63880 -0.00025 0.00000 -0.00697 -0.00698 1.63182 A16 2.11158 0.00006 0.00000 0.00034 0.00033 2.11191 A17 1.66857 0.00030 0.00000 0.00244 0.00244 1.67101 A18 1.66879 -0.00016 0.00000 -0.00025 -0.00025 1.66854 A19 2.05832 0.00007 0.00000 0.00084 0.00084 2.05916 A20 2.10173 -0.00005 0.00000 -0.00089 -0.00089 2.10085 A21 2.11189 -0.00002 0.00000 -0.00046 -0.00046 2.11143 A22 2.09279 0.00087 0.00000 0.00001 0.00001 2.09280 A23 2.27973 0.00024 0.00000 0.00045 0.00045 2.28018 A24 2.15543 0.00002 0.00000 0.00019 0.00019 2.15562 A25 2.15386 0.00001 0.00000 0.00025 0.00025 2.15411 A26 1.97389 -0.00003 0.00000 -0.00044 -0.00044 1.97345 A27 2.15880 -0.00001 0.00000 0.00002 0.00002 2.15882 A28 2.15155 0.00003 0.00000 0.00053 0.00053 2.15209 A29 1.97278 -0.00002 0.00000 -0.00054 -0.00054 1.97224 D1 0.49335 -0.00013 0.00000 -0.00338 -0.00338 0.48997 D2 -3.03681 -0.00006 0.00000 -0.00674 -0.00674 -3.04355 D3 -2.77710 -0.00014 0.00000 -0.00382 -0.00381 -2.78092 D4 -0.02408 -0.00006 0.00000 -0.00718 -0.00718 -0.03126 D5 0.02083 0.00001 0.00000 0.00267 0.00267 0.02350 D6 3.00351 -0.00002 0.00000 -0.00091 -0.00091 3.00260 D7 -2.99337 0.00001 0.00000 0.00309 0.00309 -2.99028 D8 -0.01069 -0.00002 0.00000 -0.00049 -0.00049 -0.01118 D9 -0.47592 0.00009 0.00000 -0.00237 -0.00237 -0.47829 D10 2.64581 0.00011 0.00000 0.00283 0.00283 2.64865 D11 3.03841 0.00001 0.00000 0.00088 0.00088 3.03929 D12 -0.12304 0.00003 0.00000 0.00608 0.00609 -0.11695 D13 -0.01509 0.00003 0.00000 0.00763 0.00763 -0.00746 D14 3.11426 -0.00006 0.00000 0.00913 0.00913 3.12339 D15 -3.13638 0.00001 0.00000 0.00231 0.00231 -3.13407 D16 -0.00704 -0.00008 0.00000 0.00381 0.00381 -0.00322 D17 -3.13037 0.00001 0.00000 -0.00220 -0.00220 -3.13256 D18 0.02352 -0.00004 0.00000 -0.00433 -0.00432 0.01920 D19 -0.01030 0.00004 0.00000 0.00347 0.00347 -0.00683 D20 -3.13960 -0.00002 0.00000 0.00134 0.00134 -3.13826 D21 0.51412 -0.00011 0.00000 -0.00806 -0.00806 0.50606 D22 -2.92482 0.00000 0.00000 -0.00301 -0.00301 -2.92784 D23 -1.20816 -0.00033 0.00000 -0.00713 -0.00712 -1.21528 D24 -2.61568 -0.00003 0.00000 -0.00951 -0.00951 -2.62519 D25 0.22857 0.00008 0.00000 -0.00447 -0.00447 0.22410 D26 1.94523 -0.00024 0.00000 -0.00858 -0.00857 1.93666 D27 3.13417 0.00003 0.00000 -0.00191 -0.00191 3.13226 D28 -0.00551 0.00001 0.00000 -0.00176 -0.00176 -0.00727 D29 -0.02030 -0.00007 0.00000 -0.00034 -0.00033 -0.02064 D30 3.12321 -0.00008 0.00000 -0.00019 -0.00019 3.12302 D31 -0.53185 0.00008 0.00000 0.00250 0.00251 -0.52934 D32 2.76963 0.00011 0.00000 0.00614 0.00615 2.77578 D33 2.91849 0.00000 0.00000 -0.00254 -0.00254 2.91596 D34 -0.06322 0.00003 0.00000 0.00110 0.00111 -0.06211 D35 1.17324 -0.00002 0.00000 -0.00384 -0.00384 1.16941 D36 -1.80847 0.00001 0.00000 -0.00020 -0.00019 -1.80866 D37 0.96121 0.00028 0.00000 0.01052 0.01052 0.97172 D38 -1.13590 0.00020 0.00000 0.00928 0.00928 -1.12662 D39 3.01858 0.00011 0.00000 0.00855 0.00855 3.02713 D40 -1.83412 0.00004 0.00000 -0.00814 -0.00814 -1.84227 Item Value Threshold Converged? Maximum Force 0.001009 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.017434 0.001800 NO RMS Displacement 0.005062 0.001200 NO Predicted change in Energy=-1.215901D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.607242 -1.047693 -0.015359 2 6 0 -2.406898 0.324720 -0.049112 3 6 0 -3.345305 1.182050 -0.806161 4 6 0 -4.026209 0.521230 -1.950914 5 6 0 -3.655557 -0.902283 -2.172013 6 6 0 -3.259093 -1.685644 -1.090973 7 1 0 -2.161389 -1.652936 0.774510 8 1 0 -1.825157 0.817526 0.730581 9 1 0 -3.970086 -1.359256 -3.112171 10 1 0 -3.307891 -2.768044 -1.138331 11 8 0 -1.877644 -0.470646 -2.758907 12 16 0 -0.993218 0.329398 -1.895084 13 8 0 -0.583834 1.692110 -1.992661 14 6 0 -4.923662 1.125245 -2.741767 15 1 0 -5.406676 0.637964 -3.576644 16 1 0 -5.237621 2.151920 -2.610774 17 6 0 -3.563848 2.458150 -0.455124 18 1 0 -4.245599 3.114037 -0.975328 19 1 0 -3.066677 2.938427 0.374706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387370 0.000000 3 C 2.478277 1.479441 0.000000 4 C 2.867291 2.505521 1.486867 0.000000 5 C 2.402345 2.751616 2.511225 1.487500 0.000000 6 C 1.410260 2.419354 2.883092 2.489630 1.392654 7 H 1.090412 2.156329 3.455043 3.953794 3.387922 8 H 2.155720 1.090506 2.192100 3.481787 3.838380 9 H 3.397743 3.829055 3.488019 2.210859 1.091627 10 H 2.170618 3.400497 3.964213 3.463466 2.161119 11 O 2.896955 2.873274 2.949347 2.500601 1.921387 12 S 2.834576 2.325107 2.728568 3.039565 2.946486 13 O 3.938327 2.995113 3.048551 3.636296 4.024739 14 C 4.185780 3.771648 2.498201 1.340038 2.458369 15 H 4.833324 4.641150 3.495835 2.135958 2.722456 16 H 4.888005 4.232465 2.788931 2.135903 3.467505 17 C 3.660523 2.460672 1.341424 2.490547 3.774736 18 H 4.574467 3.466841 2.138158 2.778947 4.232143 19 H 4.031425 2.728808 2.134699 3.488846 4.645816 6 7 8 9 10 6 C 0.000000 7 H 2.164728 0.000000 8 H 3.411758 2.493626 0.000000 9 H 2.167321 4.296966 4.909771 0.000000 10 H 1.084535 2.493370 4.306698 2.513808 0.000000 11 O 2.483269 3.736757 3.720036 2.300595 3.154348 12 S 3.137065 3.524344 2.797232 3.632438 3.940119 13 O 4.402189 4.619009 3.117985 4.693702 5.295596 14 C 3.660192 5.264280 4.663971 2.686866 4.509925 15 H 4.023659 5.891745 5.604616 2.503680 4.685207 16 H 4.577255 5.949813 4.958848 3.766484 5.486164 17 C 4.203357 4.514413 2.668444 4.668781 5.276874 18 H 4.901377 5.489071 3.747349 4.965114 5.958586 19 H 4.854613 4.696808 2.483192 5.607543 5.908577 11 12 13 14 15 11 O 0.000000 12 S 1.472573 0.000000 13 O 2.634120 1.426218 0.000000 14 C 3.438806 4.098614 4.440338 0.000000 15 H 3.788374 4.733020 5.184596 1.080632 0.000000 16 H 4.264884 4.674265 4.717120 1.081569 1.803759 17 C 4.090054 3.634998 3.439669 2.975645 4.056227 18 H 4.651700 4.379286 4.057754 2.745063 3.774372 19 H 4.780701 4.032147 3.649965 4.055665 5.136233 16 17 18 19 16 H 0.000000 17 C 2.746291 0.000000 18 H 2.141135 1.079622 0.000000 19 H 3.774212 1.080029 1.800912 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221686 -1.285984 1.583487 2 6 0 0.270125 0.094844 1.457942 3 6 0 -0.778743 0.795832 0.685130 4 6 0 -1.418089 -0.007151 -0.390616 5 6 0 -0.901387 -1.394279 -0.537419 6 6 0 -0.389181 -2.058666 0.574211 7 1 0 0.754686 -1.787354 2.391903 8 1 0 0.818146 0.696747 2.183607 9 1 0 -1.192702 -1.942538 -1.435304 10 1 0 -0.321127 -3.140857 0.595366 11 8 0 0.800193 -0.814326 -1.215659 12 16 0 1.618027 0.130221 -0.436269 13 8 0 1.873278 1.519599 -0.632674 14 6 0 -2.399683 0.444685 -1.183093 15 1 0 -2.851894 -0.144783 -1.967821 16 1 0 -2.819544 1.438281 -1.103871 17 6 0 -1.124291 2.061426 0.964926 18 1 0 -1.888986 2.605412 0.431162 19 1 0 -0.657405 2.645129 1.744523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2934901 1.1028861 0.9375544 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 349.5525496987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\SJ1815_SO2_DA_TS_PM6_2(2ndC=C)(endo)(realPM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001097 -0.001778 0.002675 Ang= -0.39 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) = 0.953847741999E-02 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 1.0003 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 -0.000010809 0.000277146 -0.000001707 2 6 -0.000241667 -0.000300046 0.000084814 3 6 0.000054146 0.000155992 0.000032393 4 6 0.000038280 -0.000004030 -0.000068296 5 6 0.000049965 -0.000141699 0.000177850 6 6 0.000057411 0.000048417 -0.000118266 7 1 -0.000011103 0.000014796 0.000005667 8 1 0.000033993 -0.000023298 -0.000067080 9 1 0.000017670 -0.000065837 0.000001528 10 1 -0.000055895 0.000023233 -0.000023955 11 8 0.000489213 0.000746768 0.000641907 12 16 -0.000339890 -0.000806599 -0.000699564 13 8 -0.000008912 0.000127027 -0.000003989 14 6 -0.000043825 -0.000002247 0.000028041 15 1 -0.000002985 -0.000009776 0.000003244 16 1 0.000011300 0.000003205 0.000003359 17 6 -0.000037322 -0.000024485 0.000000766 18 1 -0.000005494 -0.000009154 0.000005051 19 1 0.000005924 -0.000009412 -0.000001763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000806599 RMS 0.000223306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000991408 RMS 0.000144924 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.23796 0.00166 0.00988 0.01110 0.01378 Eigenvalues --- 0.01651 0.01800 0.01898 0.02041 0.02157 Eigenvalues --- 0.02659 0.03226 0.04585 0.04732 0.05081 Eigenvalues --- 0.05681 0.07436 0.08486 0.08600 0.08709 Eigenvalues --- 0.09964 0.10236 0.10758 0.11156 0.11247 Eigenvalues --- 0.12124 0.13974 0.14258 0.14622 0.16032 Eigenvalues --- 0.17936 0.19182 0.25124 0.26205 0.26651 Eigenvalues --- 0.26744 0.26809 0.27348 0.27542 0.27755 Eigenvalues --- 0.28628 0.35341 0.37805 0.38318 0.39406 Eigenvalues --- 0.44865 0.46985 0.61816 0.65600 0.74062 Eigenvalues --- 0.75793 Eigenvectors required to have negative eigenvalues: R12 A22 R14 R1 D23 1 -0.63173 -0.34709 0.34179 0.19974 0.19928 R10 D26 R2 D1 D9 1 0.17669 0.17201 -0.16499 0.13814 -0.13449 RFO step: Lambda0=2.975990403D-06 Lambda=-8.40400671D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00170636 RMS(Int)= 0.00000328 Iteration 2 RMS(Cart)= 0.00000634 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62175 -0.00025 0.00000 -0.00025 -0.00025 2.62150 R2 2.66501 -0.00001 0.00000 -0.00043 -0.00043 2.66458 R3 2.06058 -0.00001 0.00000 -0.00001 -0.00001 2.06057 R4 2.79574 -0.00002 0.00000 0.00016 0.00016 2.79590 R5 2.06076 -0.00004 0.00000 -0.00008 -0.00008 2.06067 R6 2.80977 -0.00001 0.00000 0.00023 0.00023 2.81000 R7 2.53492 -0.00003 0.00000 -0.00011 -0.00011 2.53481 R8 2.81097 0.00004 0.00000 0.00023 0.00023 2.81120 R9 2.53231 0.00000 0.00000 -0.00007 -0.00007 2.53223 R10 2.63174 -0.00019 0.00000 0.00030 0.00030 2.63203 R11 2.06288 0.00002 0.00000 0.00024 0.00024 2.06312 R12 3.63090 0.00016 0.00000 -0.00494 -0.00494 3.62595 R13 2.04947 -0.00002 0.00000 -0.00016 -0.00016 2.04931 R14 2.78276 -0.00099 0.00000 -0.00287 -0.00287 2.77989 R15 2.69516 0.00012 0.00000 0.00044 0.00044 2.69560 R16 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R17 2.04387 0.00000 0.00000 0.00000 0.00000 2.04387 R18 2.04019 0.00000 0.00000 -0.00002 -0.00002 2.04017 R19 2.04096 0.00000 0.00000 0.00002 0.00002 2.04098 A1 2.08941 0.00003 0.00000 -0.00028 -0.00028 2.08913 A2 2.10326 -0.00002 0.00000 -0.00008 -0.00008 2.10318 A3 2.08334 -0.00001 0.00000 0.00032 0.00032 2.08365 A4 2.08760 0.00007 0.00000 0.00001 0.00001 2.08760 A5 2.10212 -0.00003 0.00000 -0.00015 -0.00015 2.10197 A6 2.02903 -0.00002 0.00000 -0.00019 -0.00019 2.02884 A7 2.01185 -0.00009 0.00000 -0.00032 -0.00032 2.01154 A8 2.11847 0.00006 0.00000 0.00023 0.00023 2.11870 A9 2.15276 0.00003 0.00000 0.00009 0.00009 2.15285 A10 2.01047 0.00003 0.00000 -0.00053 -0.00053 2.00994 A11 2.16608 -0.00003 0.00000 0.00024 0.00024 2.16632 A12 2.10658 0.00000 0.00000 0.00029 0.00029 2.10687 A13 2.08731 -0.00002 0.00000 0.00015 0.00015 2.08746 A14 2.04522 0.00001 0.00000 0.00062 0.00062 2.04585 A15 1.63182 0.00011 0.00000 -0.00079 -0.00079 1.63103 A16 2.11191 -0.00001 0.00000 -0.00120 -0.00120 2.11071 A17 1.67101 0.00009 0.00000 0.00188 0.00188 1.67289 A18 1.66854 -0.00014 0.00000 0.00033 0.00033 1.66887 A19 2.05916 -0.00001 0.00000 -0.00030 -0.00031 2.05885 A20 2.10085 0.00007 0.00000 0.00102 0.00102 2.10186 A21 2.11143 -0.00005 0.00000 -0.00043 -0.00043 2.11100 A22 2.09280 0.00070 0.00000 0.00187 0.00187 2.09468 A23 2.28018 -0.00006 0.00000 0.00029 0.00029 2.28047 A24 2.15562 0.00000 0.00000 -0.00008 -0.00008 2.15554 A25 2.15411 -0.00001 0.00000 -0.00012 -0.00012 2.15400 A26 1.97345 0.00001 0.00000 0.00020 0.00020 1.97365 A27 2.15882 0.00000 0.00000 -0.00003 -0.00003 2.15879 A28 2.15209 -0.00001 0.00000 -0.00015 -0.00015 2.15194 A29 1.97224 0.00001 0.00000 0.00018 0.00018 1.97242 D1 0.48997 0.00001 0.00000 0.00201 0.00201 0.49198 D2 -3.04355 0.00004 0.00000 0.00099 0.00099 -3.04256 D3 -2.78092 0.00003 0.00000 0.00168 0.00168 -2.77923 D4 -0.03126 0.00005 0.00000 0.00067 0.00067 -0.03059 D5 0.02350 0.00002 0.00000 -0.00048 -0.00048 0.02302 D6 3.00260 0.00006 0.00000 0.00139 0.00139 3.00400 D7 -2.99028 0.00000 0.00000 -0.00013 -0.00013 -2.99041 D8 -0.01118 0.00005 0.00000 0.00174 0.00174 -0.00944 D9 -0.47829 0.00002 0.00000 -0.00201 -0.00201 -0.48030 D10 2.64865 -0.00002 0.00000 -0.00230 -0.00230 2.64634 D11 3.03929 0.00000 0.00000 -0.00104 -0.00104 3.03825 D12 -0.11695 -0.00004 0.00000 -0.00134 -0.00134 -0.11829 D13 -0.00746 -0.00004 0.00000 0.00057 0.00057 -0.00689 D14 3.12339 -0.00008 0.00000 0.00037 0.00037 3.12376 D15 -3.13407 0.00001 0.00000 0.00087 0.00087 -3.13320 D16 -0.00322 -0.00003 0.00000 0.00067 0.00067 -0.00255 D17 -3.13256 0.00003 0.00000 0.00065 0.00065 -3.13192 D18 0.01920 0.00003 0.00000 0.00042 0.00042 0.01962 D19 -0.00683 -0.00002 0.00000 0.00032 0.00032 -0.00651 D20 -3.13826 -0.00002 0.00000 0.00010 0.00010 -3.13816 D21 0.50606 0.00002 0.00000 0.00085 0.00085 0.50690 D22 -2.92784 -0.00005 0.00000 -0.00093 -0.00093 -2.92877 D23 -1.21528 -0.00014 0.00000 -0.00089 -0.00089 -1.21617 D24 -2.62519 0.00006 0.00000 0.00104 0.00104 -2.62415 D25 0.22410 -0.00001 0.00000 -0.00074 -0.00074 0.22336 D26 1.93666 -0.00010 0.00000 -0.00069 -0.00069 1.93596 D27 3.13226 0.00003 0.00000 0.00064 0.00064 3.13290 D28 -0.00727 0.00003 0.00000 0.00081 0.00081 -0.00646 D29 -0.02064 -0.00002 0.00000 0.00042 0.00042 -0.02021 D30 3.12302 -0.00002 0.00000 0.00059 0.00059 3.12362 D31 -0.52934 -0.00001 0.00000 -0.00102 -0.00102 -0.53036 D32 2.77578 -0.00007 0.00000 -0.00305 -0.00305 2.77273 D33 2.91596 0.00006 0.00000 0.00050 0.00050 2.91646 D34 -0.06211 0.00000 0.00000 -0.00153 -0.00153 -0.06364 D35 1.16941 0.00017 0.00000 -0.00082 -0.00082 1.16859 D36 -1.80866 0.00011 0.00000 -0.00285 -0.00285 -1.81151 D37 0.97172 0.00011 0.00000 0.00478 0.00478 0.97651 D38 -1.12662 0.00011 0.00000 0.00451 0.00451 -1.12211 D39 3.02713 0.00012 0.00000 0.00534 0.00534 3.03247 D40 -1.84227 0.00008 0.00000 -0.00345 -0.00345 -1.84572 Item Value Threshold Converged? Maximum Force 0.000991 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.007683 0.001800 NO RMS Displacement 0.001707 0.001200 NO Predicted change in Energy=-2.714002D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.607096 -1.047133 -0.015333 2 6 0 -2.406238 0.325047 -0.050083 3 6 0 -3.345410 1.182439 -0.806282 4 6 0 -4.026045 0.521622 -1.951353 5 6 0 -3.654352 -0.901788 -2.172192 6 6 0 -3.258516 -1.685264 -1.090801 7 1 0 -2.161631 -1.651871 0.775137 8 1 0 -1.823971 0.817977 0.729078 9 1 0 -3.968873 -1.360003 -3.111899 10 1 0 -3.309505 -2.767492 -1.137854 11 8 0 -1.879865 -0.468037 -2.759336 12 16 0 -0.993018 0.327382 -1.896313 13 8 0 -0.579768 1.689307 -1.991927 14 6 0 -4.923814 1.125174 -2.742133 15 1 0 -5.406840 0.637473 -3.576761 16 1 0 -5.237833 2.151853 -2.611322 17 6 0 -3.565062 2.458017 -0.454266 18 1 0 -4.247837 3.113502 -0.973613 19 1 0 -3.067931 2.938069 0.375732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387238 0.000000 3 C 2.478245 1.479527 0.000000 4 C 2.867505 2.505443 1.486987 0.000000 5 C 2.402064 2.750683 2.511007 1.487623 0.000000 6 C 1.410033 2.418847 2.883092 2.489979 1.392812 7 H 1.090408 2.156161 3.454784 3.953968 3.387859 8 H 2.155474 1.090462 2.192017 3.481619 3.837350 9 H 3.397211 3.828307 3.488350 2.211481 1.091757 10 H 2.170960 3.400431 3.963986 3.463161 2.160932 11 O 2.897200 2.871603 2.947256 2.497669 1.918771 12 S 2.834189 2.325029 2.730026 3.039739 2.944430 13 O 3.937650 2.994654 3.051467 3.638950 4.024840 14 C 4.185874 3.771674 2.498431 1.339999 2.458646 15 H 4.833243 4.640978 3.496003 2.135876 2.722748 16 H 4.888092 4.232622 2.789121 2.135800 3.467704 17 C 3.660114 2.460853 1.341366 2.490663 3.774590 18 H 4.573971 3.466969 2.138078 2.779030 4.232182 19 H 4.030773 2.728926 2.134570 3.488914 4.645461 6 7 8 9 10 6 C 0.000000 7 H 2.164717 0.000000 8 H 3.411172 2.493248 0.000000 9 H 2.166849 4.296552 4.908900 0.000000 10 H 1.084450 2.494345 4.306719 2.512498 0.000000 11 O 2.483209 3.738095 3.718331 2.298664 3.156036 12 S 3.135614 3.524166 2.797114 3.630513 3.939494 13 O 4.401755 4.617619 3.116268 4.694535 5.295655 14 C 3.660420 5.264298 4.663980 2.687888 4.509163 15 H 4.023730 5.891647 5.604443 2.504747 4.684109 16 H 4.577460 5.949743 4.959027 3.767488 5.485390 17 C 4.203085 4.513561 2.668602 4.669406 5.276224 18 H 4.901086 5.488093 3.747495 4.966118 5.957644 19 H 4.854096 4.695578 2.483361 5.607913 5.907853 11 12 13 14 15 11 O 0.000000 12 S 1.471053 0.000000 13 O 2.633117 1.426449 0.000000 14 C 3.435730 4.099151 4.444299 0.000000 15 H 3.785484 4.733063 5.188321 1.080634 0.000000 16 H 4.261652 4.675295 4.721776 1.081568 1.803880 17 C 4.088402 3.637928 3.444894 2.976074 4.056661 18 H 4.650109 4.382657 4.064483 2.745552 3.774968 19 H 4.779300 4.035237 3.654609 4.056103 5.136676 16 17 18 19 16 H 0.000000 17 C 2.746778 0.000000 18 H 2.141717 1.079612 0.000000 19 H 3.774798 1.080040 1.801024 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.222735 -1.283543 1.584880 2 6 0 0.269757 0.097005 1.457187 3 6 0 -0.780559 0.795876 0.684261 4 6 0 -1.418092 -0.008913 -0.391377 5 6 0 -0.898325 -1.395195 -0.536599 6 6 0 -0.386193 -2.058071 0.576165 7 1 0 0.755721 -1.782971 2.394502 8 1 0 0.817137 0.700445 2.181993 9 1 0 -1.188359 -1.945827 -1.433604 10 1 0 -0.318790 -3.140190 0.598634 11 8 0 0.799038 -0.811677 -1.214939 12 16 0 1.618119 0.130316 -0.436637 13 8 0 1.875448 1.519658 -0.632255 14 6 0 -2.400291 0.440364 -1.184492 15 1 0 -2.851320 -0.150812 -1.968618 16 1 0 -2.821665 1.433411 -1.106446 17 6 0 -1.129032 2.060639 0.963908 18 1 0 -1.895247 2.602629 0.430313 19 1 0 -0.663285 2.645449 1.743371 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2941634 1.1022291 0.9375580 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 349.5667713642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\SJ1815_SO2_DA_TS_PM6_2(2ndC=C)(endo)(realPM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000408 0.000160 -0.000535 Ang= 0.08 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) = 0.953640485704E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 1.0003 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 0.000012554 0.000000629 -0.000009126 2 6 -0.000164439 0.000020068 0.000088630 3 6 0.000090899 0.000043302 -0.000058593 4 6 0.000020681 -0.000038679 0.000039296 5 6 -0.000046108 -0.000095796 -0.000019775 6 6 -0.000064092 0.000030650 -0.000016362 7 1 -0.000013266 -0.000006034 0.000007672 8 1 0.000045365 0.000005385 -0.000038640 9 1 -0.000006218 0.000033810 -0.000002033 10 1 0.000021922 -0.000002763 0.000004257 11 8 -0.000184324 -0.000163886 -0.000153047 12 16 0.000392721 0.000272827 0.000062577 13 8 -0.000051331 -0.000084320 0.000055454 14 6 -0.000022705 -0.000006663 0.000026771 15 1 -0.000000652 0.000003915 -0.000000720 16 1 -0.000005089 -0.000002846 0.000001528 17 6 -0.000025629 -0.000010710 0.000012585 18 1 0.000004337 0.000000392 0.000003823 19 1 -0.000004626 0.000000721 -0.000004296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392721 RMS 0.000084513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000376985 RMS 0.000064123 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22599 0.00121 0.00843 0.01158 0.01222 Eigenvalues --- 0.01637 0.01821 0.01895 0.01922 0.02082 Eigenvalues --- 0.02661 0.03230 0.04566 0.04729 0.05072 Eigenvalues --- 0.05686 0.07386 0.08215 0.08490 0.08617 Eigenvalues --- 0.09956 0.10206 0.10746 0.11156 0.11246 Eigenvalues --- 0.12242 0.13963 0.14261 0.14609 0.16026 Eigenvalues --- 0.18028 0.19469 0.25139 0.26212 0.26649 Eigenvalues --- 0.26744 0.26808 0.27358 0.27541 0.27755 Eigenvalues --- 0.28627 0.35514 0.37805 0.38478 0.39929 Eigenvalues --- 0.44980 0.47005 0.62176 0.65650 0.74065 Eigenvalues --- 0.75794 Eigenvectors required to have negative eigenvalues: R12 R14 A22 D23 R1 1 -0.61766 0.35059 -0.34376 0.20982 0.20184 D26 R10 R2 D1 D9 1 0.17801 0.17738 -0.16545 0.14218 -0.13915 RFO step: Lambda0=1.061028289D-07 Lambda=-1.64284818D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00346939 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000455 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62150 0.00002 0.00000 -0.00004 -0.00004 2.62147 R2 2.66458 0.00002 0.00000 0.00009 0.00009 2.66466 R3 2.06057 0.00000 0.00000 0.00002 0.00002 2.06060 R4 2.79590 -0.00005 0.00000 -0.00016 -0.00016 2.79574 R5 2.06067 0.00000 0.00000 -0.00004 -0.00004 2.06063 R6 2.81000 -0.00002 0.00000 -0.00002 -0.00002 2.80998 R7 2.53481 0.00000 0.00000 0.00003 0.00003 2.53484 R8 2.81120 0.00000 0.00000 0.00005 0.00005 2.81125 R9 2.53223 0.00000 0.00000 -0.00001 -0.00001 2.53222 R10 2.63203 -0.00003 0.00000 -0.00012 -0.00012 2.63192 R11 2.06312 -0.00001 0.00000 -0.00008 -0.00008 2.06304 R12 3.62595 0.00016 0.00000 -0.00013 -0.00013 3.62582 R13 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R14 2.77989 0.00038 0.00000 0.00079 0.00079 2.78068 R15 2.69560 -0.00010 0.00000 -0.00027 -0.00027 2.69532 R16 2.04210 0.00000 0.00000 -0.00002 -0.00002 2.04209 R17 2.04387 0.00000 0.00000 -0.00001 -0.00001 2.04386 R18 2.04017 0.00000 0.00000 0.00000 0.00000 2.04017 R19 2.04098 -0.00001 0.00000 0.00000 0.00000 2.04098 A1 2.08913 0.00001 0.00000 0.00016 0.00016 2.08930 A2 2.10318 0.00000 0.00000 -0.00003 -0.00003 2.10315 A3 2.08365 -0.00001 0.00000 -0.00011 -0.00011 2.08354 A4 2.08760 0.00000 0.00000 0.00032 0.00031 2.08792 A5 2.10197 0.00001 0.00000 0.00015 0.00015 2.10211 A6 2.02884 0.00000 0.00000 0.00015 0.00015 2.02899 A7 2.01154 -0.00002 0.00000 -0.00009 -0.00009 2.01145 A8 2.11870 0.00002 0.00000 0.00007 0.00007 2.11877 A9 2.15285 0.00000 0.00000 0.00001 0.00001 2.15286 A10 2.00994 0.00006 0.00000 0.00018 0.00017 2.01012 A11 2.16632 -0.00004 0.00000 -0.00005 -0.00005 2.16627 A12 2.10687 -0.00002 0.00000 -0.00014 -0.00014 2.10673 A13 2.08746 -0.00005 0.00000 -0.00066 -0.00066 2.08680 A14 2.04585 -0.00002 0.00000 -0.00010 -0.00010 2.04575 A15 1.63103 0.00006 0.00000 0.00076 0.00076 1.63179 A16 2.11071 0.00005 0.00000 0.00063 0.00063 2.11134 A17 1.67289 0.00004 0.00000 0.00028 0.00028 1.67317 A18 1.66887 -0.00006 0.00000 -0.00061 -0.00061 1.66826 A19 2.05885 0.00000 0.00000 -0.00007 -0.00007 2.05878 A20 2.10186 -0.00001 0.00000 -0.00017 -0.00017 2.10170 A21 2.11100 0.00001 0.00000 0.00024 0.00024 2.11125 A22 2.09468 0.00033 0.00000 0.00053 0.00053 2.09521 A23 2.28047 0.00007 0.00000 0.00043 0.00043 2.28090 A24 2.15554 0.00000 0.00000 0.00006 0.00006 2.15560 A25 2.15400 0.00000 0.00000 0.00001 0.00001 2.15401 A26 1.97365 0.00000 0.00000 -0.00007 -0.00007 1.97358 A27 2.15879 0.00000 0.00000 0.00003 0.00003 2.15881 A28 2.15194 0.00000 0.00000 0.00001 0.00001 2.15195 A29 1.97242 -0.00001 0.00000 -0.00004 -0.00004 1.97238 D1 0.49198 -0.00001 0.00000 -0.00048 -0.00048 0.49150 D2 -3.04256 0.00002 0.00000 0.00133 0.00133 -3.04123 D3 -2.77923 0.00001 0.00000 -0.00032 -0.00032 -2.77955 D4 -0.03059 0.00004 0.00000 0.00149 0.00149 -0.02909 D5 0.02302 0.00002 0.00000 -0.00065 -0.00065 0.02237 D6 3.00400 0.00003 0.00000 -0.00060 -0.00060 3.00339 D7 -2.99041 0.00000 0.00000 -0.00082 -0.00082 -2.99124 D8 -0.00944 0.00001 0.00000 -0.00077 -0.00077 -0.01021 D9 -0.48030 0.00003 0.00000 0.00328 0.00328 -0.47702 D10 2.64634 0.00000 0.00000 0.00277 0.00277 2.64912 D11 3.03825 -0.00001 0.00000 0.00155 0.00155 3.03980 D12 -0.11829 -0.00004 0.00000 0.00104 0.00104 -0.11725 D13 -0.00689 -0.00003 0.00000 -0.00455 -0.00455 -0.01144 D14 3.12376 -0.00005 0.00000 -0.00617 -0.00617 3.11760 D15 -3.13320 0.00000 0.00000 -0.00403 -0.00403 -3.13723 D16 -0.00255 -0.00001 0.00000 -0.00565 -0.00565 -0.00820 D17 -3.13192 0.00002 0.00000 -0.00009 -0.00009 -3.13201 D18 0.01962 0.00002 0.00000 0.00019 0.00019 0.01980 D19 -0.00651 -0.00002 0.00000 -0.00064 -0.00064 -0.00715 D20 -3.13816 -0.00002 0.00000 -0.00036 -0.00036 -3.13852 D21 0.50690 0.00003 0.00000 0.00352 0.00352 0.51042 D22 -2.92877 0.00000 0.00000 0.00315 0.00315 -2.92562 D23 -1.21617 -0.00004 0.00000 0.00285 0.00285 -1.21332 D24 -2.62415 0.00004 0.00000 0.00508 0.00507 -2.61908 D25 0.22336 0.00001 0.00000 0.00471 0.00471 0.22807 D26 1.93596 -0.00003 0.00000 0.00440 0.00440 1.94036 D27 3.13290 0.00000 0.00000 0.00063 0.00063 3.13353 D28 -0.00646 0.00000 0.00000 0.00061 0.00061 -0.00584 D29 -0.02021 -0.00001 0.00000 -0.00107 -0.00107 -0.02128 D30 3.12362 -0.00001 0.00000 -0.00109 -0.00109 3.12253 D31 -0.53036 -0.00001 0.00000 -0.00073 -0.00073 -0.53108 D32 2.77273 -0.00002 0.00000 -0.00074 -0.00074 2.77199 D33 2.91646 0.00004 0.00000 -0.00021 -0.00021 2.91625 D34 -0.06364 0.00003 0.00000 -0.00022 -0.00022 -0.06386 D35 1.16859 0.00008 0.00000 0.00020 0.00020 1.16879 D36 -1.81151 0.00007 0.00000 0.00019 0.00019 -1.81132 D37 0.97651 0.00003 0.00000 0.00054 0.00054 0.97705 D38 -1.12211 0.00007 0.00000 0.00106 0.00106 -1.12105 D39 3.03247 0.00002 0.00000 0.00048 0.00048 3.03295 D40 -1.84572 0.00010 0.00000 -0.00018 -0.00018 -1.84589 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.010937 0.001800 NO RMS Displacement 0.003469 0.001200 NO Predicted change in Energy=-7.683458D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.608706 -1.047444 -0.015619 2 6 0 -2.407622 0.324706 -0.049495 3 6 0 -3.344718 1.182763 -0.807344 4 6 0 -4.026235 0.521413 -1.951567 5 6 0 -3.652915 -0.901377 -2.173833 6 6 0 -3.258327 -1.685307 -1.092395 7 1 0 -2.164803 -1.652499 0.775504 8 1 0 -1.825647 0.817227 0.730113 9 1 0 -3.965805 -1.358506 -3.114561 10 1 0 -3.308714 -2.767541 -1.139922 11 8 0 -1.878032 -0.466572 -2.758775 12 16 0 -0.991186 0.327803 -1.894078 13 8 0 -0.577281 1.689545 -1.987276 14 6 0 -4.927522 1.123466 -2.739474 15 1 0 -5.411653 0.635339 -3.573201 16 1 0 -5.243621 2.149292 -2.607019 17 6 0 -3.562380 2.459200 -0.457157 18 1 0 -4.243596 3.115232 -0.977854 19 1 0 -3.064844 2.939538 0.372430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387220 0.000000 3 C 2.478380 1.479441 0.000000 4 C 2.866809 2.505290 1.486975 0.000000 5 C 2.401998 2.750790 2.511159 1.487649 0.000000 6 C 1.410079 2.418986 2.883495 2.489472 1.392751 7 H 1.090420 2.156136 3.454897 3.953193 3.387809 8 H 2.155527 1.090440 2.192024 3.481594 3.837370 9 H 3.397340 3.828285 3.488130 2.211403 1.091712 10 H 2.170899 3.400440 3.964443 3.462776 2.161021 11 O 2.897620 2.871722 2.946109 2.498495 1.918703 12 S 2.834834 2.325680 2.729663 3.041762 2.945157 13 O 3.937668 2.994650 3.050864 3.641578 4.025817 14 C 4.184393 3.771459 2.498382 1.339994 2.458569 15 H 4.831631 4.640819 3.495977 2.135898 2.722662 16 H 4.886436 4.232368 2.789057 2.135799 3.467647 17 C 3.660738 2.460837 1.341379 2.490671 3.774738 18 H 4.574564 3.466942 2.138105 2.779076 4.232307 19 H 4.031708 2.728976 2.134585 3.488920 4.645634 6 7 8 9 10 6 C 0.000000 7 H 2.164698 0.000000 8 H 3.411273 2.493318 0.000000 9 H 2.167137 4.296818 4.908728 0.000000 10 H 1.084448 2.494135 4.306632 2.513234 0.000000 11 O 2.483416 3.738956 3.717960 2.298026 3.156263 12 S 3.136119 3.525002 2.796827 3.630644 3.939650 13 O 4.402096 4.617622 3.115054 4.695048 5.295691 14 C 3.659001 5.262477 4.664059 2.688080 4.507664 15 H 4.022016 5.889607 5.604555 2.505244 4.682178 16 H 4.575984 5.947621 4.959173 3.767633 5.483747 17 C 4.203917 4.514282 2.668693 4.668986 5.277247 18 H 4.901944 5.488798 3.747593 4.965584 5.958799 19 H 4.855136 4.696737 2.483495 5.607497 5.909098 11 12 13 14 15 11 O 0.000000 12 S 1.471472 0.000000 13 O 2.633629 1.426304 0.000000 14 C 3.439184 4.103964 4.450938 0.000000 15 H 3.789984 4.738625 5.195927 1.080625 0.000000 16 H 4.265321 4.680738 4.729712 1.081565 1.803828 17 C 4.085904 3.635744 3.441576 2.976033 4.056601 18 H 4.647246 4.380343 4.061205 2.745577 3.774924 19 H 4.776459 4.032156 3.649475 4.056062 5.136619 16 17 18 19 16 H 0.000000 17 C 2.746729 0.000000 18 H 2.141791 1.079611 0.000000 19 H 3.774742 1.080038 1.800997 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217089 -1.283683 1.585156 2 6 0 0.270136 0.096577 1.456903 3 6 0 -0.776198 0.799959 0.682832 4 6 0 -1.419325 -0.003708 -0.390296 5 6 0 -0.904194 -1.391662 -0.536320 6 6 0 -0.394709 -2.056214 0.576582 7 1 0 0.747443 -1.785030 2.395336 8 1 0 0.820779 0.697967 2.180908 9 1 0 -1.196242 -1.940748 -1.433566 10 1 0 -0.331342 -3.138566 0.599541 11 8 0 0.795158 -0.814876 -1.215248 12 16 0 1.619417 0.123430 -0.437169 13 8 0 1.883212 1.511509 -0.632087 14 6 0 -2.403827 0.447343 -1.179531 15 1 0 -2.859400 -0.143139 -1.961538 16 1 0 -2.822758 1.441316 -1.100169 17 6 0 -1.117055 2.067418 0.959708 18 1 0 -1.880157 2.612785 0.425096 19 1 0 -0.647463 2.651288 1.737566 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2951335 1.1017884 0.9366800 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 349.5538079544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\SJ1815_SO2_DA_TS_PM6_2(2ndC=C)(endo)(realPM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000353 -0.000344 0.002128 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953549569471E-02 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 1.0003 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 0.000011660 0.000021284 0.000006160 2 6 -0.000063583 -0.000012189 0.000038153 3 6 0.000031120 0.000018721 -0.000017786 4 6 -0.000022245 -0.000006862 0.000022585 5 6 -0.000022887 -0.000019080 -0.000021952 6 6 -0.000033675 0.000003258 0.000018046 7 1 -0.000001426 -0.000001775 -0.000000593 8 1 0.000008316 0.000002964 -0.000000617 9 1 -0.000011006 -0.000001925 0.000003212 10 1 0.000018032 -0.000000106 -0.000009891 11 8 0.000034604 0.000036602 0.000035710 12 16 0.000079053 -0.000042987 -0.000097872 13 8 -0.000017199 0.000007540 0.000022558 14 6 0.000004020 0.000005093 0.000003396 15 1 0.000002533 0.000001406 -0.000002007 16 1 -0.000003557 -0.000003668 0.000002927 17 6 -0.000014353 -0.000006039 -0.000002293 18 1 0.000003457 -0.000001204 0.000000584 19 1 -0.000002865 -0.000001034 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097872 RMS 0.000024838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220037 RMS 0.000032656 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21949 0.00156 0.01041 0.01132 0.01309 Eigenvalues --- 0.01628 0.01787 0.01874 0.01896 0.02088 Eigenvalues --- 0.02666 0.03230 0.04509 0.04713 0.05022 Eigenvalues --- 0.05675 0.07336 0.08075 0.08489 0.08616 Eigenvalues --- 0.09955 0.10191 0.10744 0.11156 0.11246 Eigenvalues --- 0.12248 0.13943 0.14266 0.14601 0.16024 Eigenvalues --- 0.18068 0.19525 0.25144 0.26213 0.26647 Eigenvalues --- 0.26744 0.26808 0.27362 0.27541 0.27755 Eigenvalues --- 0.28626 0.35569 0.37805 0.38533 0.40141 Eigenvalues --- 0.45028 0.47012 0.62279 0.65677 0.74066 Eigenvalues --- 0.75794 Eigenvectors required to have negative eigenvalues: R12 R14 A22 D23 R1 1 -0.61280 0.34905 -0.34500 0.20437 0.20297 R10 R2 D26 D9 D1 1 0.17902 -0.16624 0.16495 -0.15136 0.14551 RFO step: Lambda0=1.822734801D-07 Lambda=-3.70140225D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00163108 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62147 -0.00001 0.00000 0.00003 0.00003 2.62149 R2 2.66466 0.00002 0.00000 -0.00013 -0.00013 2.66453 R3 2.06060 0.00000 0.00000 0.00001 0.00001 2.06060 R4 2.79574 -0.00001 0.00000 -0.00007 -0.00007 2.79567 R5 2.06063 0.00001 0.00000 0.00001 0.00001 2.06064 R6 2.80998 -0.00001 0.00000 0.00001 0.00001 2.80999 R7 2.53484 -0.00001 0.00000 0.00000 0.00000 2.53484 R8 2.81125 0.00001 0.00000 0.00007 0.00007 2.81132 R9 2.53222 0.00000 0.00000 -0.00003 -0.00003 2.53219 R10 2.63192 0.00001 0.00000 0.00027 0.00027 2.63219 R11 2.06304 0.00000 0.00000 0.00002 0.00002 2.06306 R12 3.62582 0.00010 0.00000 -0.00181 -0.00181 3.62401 R13 2.04931 0.00000 0.00000 -0.00002 -0.00002 2.04929 R14 2.78068 -0.00003 0.00000 0.00004 0.00004 2.78072 R15 2.69532 0.00000 0.00000 0.00004 0.00004 2.69536 R16 2.04209 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04386 0.00000 0.00000 -0.00001 -0.00001 2.04385 R18 2.04017 0.00000 0.00000 -0.00002 -0.00002 2.04015 R19 2.04098 0.00000 0.00000 0.00000 0.00000 2.04098 A1 2.08930 0.00001 0.00000 0.00001 0.00001 2.08931 A2 2.10315 0.00000 0.00000 -0.00002 -0.00002 2.10313 A3 2.08354 -0.00001 0.00000 0.00001 0.00001 2.08355 A4 2.08792 0.00000 0.00000 0.00019 0.00019 2.08810 A5 2.10211 0.00000 0.00000 -0.00002 -0.00002 2.10209 A6 2.02899 0.00000 0.00000 -0.00002 -0.00002 2.02897 A7 2.01145 0.00000 0.00000 0.00004 0.00004 2.01148 A8 2.11877 0.00001 0.00000 0.00009 0.00009 2.11886 A9 2.15286 -0.00001 0.00000 -0.00013 -0.00013 2.15273 A10 2.01012 0.00002 0.00000 -0.00010 -0.00010 2.01002 A11 2.16627 -0.00002 0.00000 0.00001 0.00001 2.16628 A12 2.10673 -0.00001 0.00000 0.00008 0.00008 2.10681 A13 2.08680 -0.00003 0.00000 -0.00036 -0.00036 2.08644 A14 2.04575 0.00000 0.00000 0.00012 0.00012 2.04586 A15 1.63179 0.00006 0.00000 0.00074 0.00074 1.63252 A16 2.11134 0.00002 0.00000 -0.00006 -0.00006 2.11128 A17 1.67317 0.00002 0.00000 0.00025 0.00025 1.67342 A18 1.66826 -0.00005 0.00000 0.00005 0.00005 1.66831 A19 2.05878 0.00001 0.00000 -0.00006 -0.00006 2.05872 A20 2.10170 0.00000 0.00000 0.00001 0.00001 2.10170 A21 2.11125 -0.00001 0.00000 -0.00003 -0.00003 2.11121 A22 2.09521 0.00022 0.00000 0.00057 0.00057 2.09578 A23 2.28090 0.00002 0.00000 0.00010 0.00010 2.28101 A24 2.15560 0.00000 0.00000 0.00001 0.00001 2.15560 A25 2.15401 0.00000 0.00000 0.00001 0.00001 2.15402 A26 1.97358 0.00000 0.00000 -0.00001 -0.00001 1.97356 A27 2.15881 0.00000 0.00000 0.00002 0.00002 2.15883 A28 2.15195 0.00000 0.00000 -0.00001 -0.00001 2.15194 A29 1.97238 0.00000 0.00000 -0.00001 -0.00001 1.97237 D1 0.49150 -0.00001 0.00000 -0.00021 -0.00021 0.49129 D2 -3.04123 0.00000 0.00000 0.00023 0.00023 -3.04101 D3 -2.77955 0.00000 0.00000 -0.00018 -0.00018 -2.77973 D4 -0.02909 0.00001 0.00000 0.00026 0.00026 -0.02884 D5 0.02237 0.00002 0.00000 -0.00016 -0.00015 0.02221 D6 3.00339 0.00002 0.00000 -0.00075 -0.00075 3.00264 D7 -2.99124 0.00000 0.00000 -0.00018 -0.00018 -2.99142 D8 -0.01021 0.00001 0.00000 -0.00078 -0.00078 -0.01099 D9 -0.47702 0.00001 0.00000 0.00156 0.00156 -0.47546 D10 2.64912 0.00000 0.00000 0.00145 0.00145 2.65057 D11 3.03980 0.00000 0.00000 0.00115 0.00115 3.04094 D12 -0.11725 -0.00001 0.00000 0.00104 0.00104 -0.11621 D13 -0.01144 -0.00002 0.00000 -0.00240 -0.00240 -0.01384 D14 3.11760 -0.00002 0.00000 -0.00263 -0.00263 3.11496 D15 -3.13723 0.00000 0.00000 -0.00230 -0.00230 -3.13953 D16 -0.00820 -0.00001 0.00000 -0.00253 -0.00253 -0.01074 D17 -3.13201 0.00001 0.00000 -0.00022 -0.00022 -3.13223 D18 0.01980 0.00001 0.00000 -0.00007 -0.00007 0.01973 D19 -0.00715 -0.00001 0.00000 -0.00033 -0.00033 -0.00748 D20 -3.13852 -0.00001 0.00000 -0.00018 -0.00018 -3.13870 D21 0.51042 0.00001 0.00000 0.00208 0.00208 0.51250 D22 -2.92562 -0.00002 0.00000 0.00095 0.00095 -2.92466 D23 -1.21332 -0.00005 0.00000 0.00142 0.00142 -1.21191 D24 -2.61908 0.00001 0.00000 0.00231 0.00231 -2.61677 D25 0.22807 -0.00001 0.00000 0.00118 0.00118 0.22925 D26 1.94036 -0.00004 0.00000 0.00164 0.00164 1.94201 D27 3.13353 0.00000 0.00000 -0.00018 -0.00018 3.13335 D28 -0.00584 0.00000 0.00000 -0.00030 -0.00030 -0.00614 D29 -0.02128 -0.00001 0.00000 -0.00043 -0.00043 -0.02171 D30 3.12253 -0.00001 0.00000 -0.00054 -0.00054 3.12198 D31 -0.53108 -0.00001 0.00000 -0.00075 -0.00075 -0.53184 D32 2.77199 -0.00001 0.00000 -0.00016 -0.00016 2.77184 D33 2.91625 0.00003 0.00000 0.00039 0.00039 2.91664 D34 -0.06386 0.00002 0.00000 0.00099 0.00099 -0.06287 D35 1.16879 0.00007 0.00000 0.00019 0.00019 1.16898 D36 -1.81132 0.00006 0.00000 0.00079 0.00079 -1.81053 D37 0.97705 0.00002 0.00000 0.00071 0.00071 0.97776 D38 -1.12105 0.00004 0.00000 0.00093 0.00093 -1.12011 D39 3.03295 0.00002 0.00000 0.00094 0.00094 3.03389 D40 -1.84589 0.00006 0.00000 0.00029 0.00029 -1.84560 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.005573 0.001800 NO RMS Displacement 0.001631 0.001200 NO Predicted change in Energy=-9.393131D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.609320 -1.047564 -0.015720 2 6 0 -2.408274 0.324616 -0.049183 3 6 0 -3.344486 1.182942 -0.807752 4 6 0 -4.026484 0.521414 -1.951595 5 6 0 -3.651955 -0.900966 -2.174684 6 6 0 -3.258013 -1.685242 -1.093076 7 1 0 -2.166035 -1.652720 0.775675 8 1 0 -1.826766 0.816977 0.730883 9 1 0 -3.964421 -1.357938 -3.115643 10 1 0 -3.307700 -2.767473 -1.141196 11 8 0 -1.877771 -0.465974 -2.758462 12 16 0 -0.990393 0.327292 -1.893254 13 8 0 -0.576166 1.689054 -1.985019 14 6 0 -4.929263 1.122844 -2.738240 15 1 0 -5.413608 0.634649 -3.571800 16 1 0 -5.246570 2.148160 -2.604785 17 6 0 -3.561216 2.459808 -0.458544 18 1 0 -4.241648 3.116063 -0.979966 19 1 0 -3.063517 2.940332 0.370837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387234 0.000000 3 C 2.478496 1.479406 0.000000 4 C 2.866645 2.505295 1.486982 0.000000 5 C 2.402020 2.750736 2.511118 1.487685 0.000000 6 C 1.410011 2.418945 2.883638 2.489364 1.392894 7 H 1.090423 2.156138 3.454992 3.952990 3.387876 8 H 2.155532 1.090446 2.191986 3.481638 3.837312 9 H 3.397374 3.828284 3.488087 2.211521 1.091725 10 H 2.170834 3.400364 3.964633 3.462683 2.161124 11 O 2.897592 2.871699 2.945411 2.498587 1.917744 12 S 2.834834 2.326154 2.729873 3.042850 2.944781 13 O 3.937121 2.994289 3.050525 3.642690 4.025500 14 C 4.183888 3.771417 2.498382 1.339977 2.458642 15 H 4.831105 4.640795 3.495976 2.135884 2.722768 16 H 4.885795 4.232297 2.789067 2.135783 3.467702 17 C 3.661127 2.460872 1.341381 2.490591 3.774675 18 H 4.574938 3.466957 2.138110 2.778950 4.232211 19 H 4.032249 2.729053 2.134581 3.488862 4.645590 6 7 8 9 10 6 C 0.000000 7 H 2.164648 0.000000 8 H 3.411215 2.493294 0.000000 9 H 2.167238 4.296911 4.908725 0.000000 10 H 1.084439 2.494086 4.306521 2.513267 0.000000 11 O 2.482980 3.739195 3.718076 2.297235 3.155494 12 S 3.135710 3.525020 2.797392 3.630301 3.938664 13 O 4.401560 4.616987 3.114585 4.694970 5.294709 14 C 3.658550 5.261823 4.664103 2.688425 4.507170 15 H 4.021512 5.888915 5.604619 2.505718 4.681572 16 H 4.575434 5.946755 4.959212 3.767971 5.483134 17 C 4.204283 4.514722 2.668697 4.668825 5.277759 18 H 4.902332 5.489238 3.747593 4.965345 5.959383 19 H 4.855595 4.697393 2.483510 5.607343 5.909730 11 12 13 14 15 11 O 0.000000 12 S 1.471495 0.000000 13 O 2.633730 1.426324 0.000000 14 C 3.440401 4.106289 4.453918 0.000000 15 H 3.791442 4.740972 5.199085 1.080623 0.000000 16 H 4.266863 4.683683 4.733662 1.081558 1.803811 17 C 4.084581 3.635264 3.440161 2.975909 4.056466 18 H 4.645638 4.379726 4.059833 2.745408 3.774720 19 H 4.775084 4.031369 3.647283 4.055938 5.136486 16 17 18 19 16 H 0.000000 17 C 2.746614 0.000000 18 H 2.141668 1.079602 0.000000 19 H 3.774597 1.080038 1.800984 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216629 -1.282880 1.585595 2 6 0 0.270269 0.097317 1.456774 3 6 0 -0.775376 0.801012 0.682124 4 6 0 -1.420049 -0.003262 -0.389631 5 6 0 -0.904587 -1.391103 -0.535929 6 6 0 -0.395325 -2.055550 0.577317 7 1 0 0.746652 -1.784091 2.396079 8 1 0 0.821251 0.698746 2.180498 9 1 0 -1.197095 -1.940469 -1.432868 10 1 0 -0.331819 -3.137883 0.600359 11 8 0 0.793945 -0.815457 -1.215166 12 16 0 1.619844 0.121951 -0.437700 13 8 0 1.884584 1.509911 -0.632324 14 6 0 -2.406205 0.447063 -1.177186 15 1 0 -2.862780 -0.143800 -1.958317 16 1 0 -2.825692 1.440740 -1.097159 17 6 0 -1.114560 2.069290 0.957310 18 1 0 -1.876995 2.614933 0.422046 19 1 0 -0.644036 2.653640 1.734242 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2956433 1.1016318 0.9363581 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 349.5549677806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\SJ1815_SO2_DA_TS_PM6_2(2ndC=C)(endo)(realPM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000294 -0.000204 0.000292 Ang= 0.05 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) = 0.953542473565E-02 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 1.0003 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 -0.000006525 -0.000004956 0.000000829 2 6 0.000000553 0.000010503 -0.000006787 3 6 -0.000003330 0.000001799 0.000001452 4 6 0.000006967 -0.000001698 0.000016020 5 6 -0.000001568 -0.000027468 0.000003741 6 6 -0.000001877 0.000009234 -0.000010247 7 1 -0.000001479 -0.000000053 0.000001799 8 1 0.000002916 0.000000454 -0.000004478 9 1 -0.000003756 0.000007352 0.000002618 10 1 -0.000007303 0.000001990 -0.000003462 11 8 -0.000018587 -0.000020062 -0.000009260 12 16 0.000042698 0.000037902 0.000000189 13 8 -0.000007038 -0.000011367 0.000010204 14 6 0.000000855 -0.000005483 -0.000007424 15 1 -0.000001050 -0.000000496 0.000000291 16 1 0.000000828 0.000001414 0.000000009 17 6 -0.000001079 0.000001254 0.000004425 18 1 -0.000000557 -0.000000139 0.000000082 19 1 -0.000000669 -0.000000178 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042698 RMS 0.000010414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041921 RMS 0.000007692 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21642 0.00227 0.01074 0.01137 0.01316 Eigenvalues --- 0.01630 0.01796 0.01881 0.01890 0.02081 Eigenvalues --- 0.02667 0.03229 0.04449 0.04702 0.04991 Eigenvalues --- 0.05673 0.07237 0.07970 0.08489 0.08614 Eigenvalues --- 0.09953 0.10182 0.10742 0.11156 0.11246 Eigenvalues --- 0.12253 0.13933 0.14269 0.14598 0.16026 Eigenvalues --- 0.18077 0.19540 0.25129 0.26210 0.26645 Eigenvalues --- 0.26744 0.26808 0.27363 0.27540 0.27755 Eigenvalues --- 0.28620 0.35577 0.37807 0.38547 0.40211 Eigenvalues --- 0.45043 0.47010 0.62348 0.65692 0.74067 Eigenvalues --- 0.75794 Eigenvectors required to have negative eigenvalues: R12 R14 A22 D23 R1 1 -0.61027 0.34976 -0.34432 0.20541 0.20411 R10 R2 D26 D9 D1 1 0.17943 -0.16692 0.16563 -0.15259 0.14474 RFO step: Lambda0=4.519404712D-10 Lambda=-3.70074659D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037763 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62149 0.00001 0.00000 0.00003 0.00003 2.62152 R2 2.66453 0.00000 0.00000 0.00002 0.00002 2.66455 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.79567 -0.00001 0.00000 0.00000 0.00000 2.79568 R5 2.06064 0.00000 0.00000 -0.00001 -0.00001 2.06064 R6 2.80999 0.00000 0.00000 -0.00001 -0.00001 2.80998 R7 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R8 2.81132 0.00000 0.00000 0.00001 0.00001 2.81133 R9 2.53219 0.00000 0.00000 0.00001 0.00001 2.53220 R10 2.63219 -0.00002 0.00000 -0.00006 -0.00006 2.63213 R11 2.06306 0.00000 0.00000 -0.00002 -0.00002 2.06304 R12 3.62401 0.00002 0.00000 0.00033 0.00033 3.62434 R13 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R14 2.78072 0.00004 0.00000 0.00009 0.00009 2.78081 R15 2.69536 -0.00001 0.00000 -0.00004 -0.00004 2.69532 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R18 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R19 2.04098 0.00000 0.00000 0.00000 0.00000 2.04097 A1 2.08931 0.00000 0.00000 0.00000 0.00000 2.08930 A2 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A3 2.08355 0.00000 0.00000 0.00000 0.00000 2.08356 A4 2.08810 0.00000 0.00000 -0.00011 -0.00011 2.08800 A5 2.10209 0.00000 0.00000 0.00003 0.00003 2.10212 A6 2.02897 0.00000 0.00000 0.00003 0.00003 2.02900 A7 2.01148 -0.00001 0.00000 -0.00004 -0.00004 2.01144 A8 2.11886 0.00000 0.00000 0.00000 0.00000 2.11887 A9 2.15273 0.00001 0.00000 0.00003 0.00003 2.15276 A10 2.01002 0.00001 0.00000 0.00005 0.00005 2.01007 A11 2.16628 0.00000 0.00000 0.00002 0.00002 2.16630 A12 2.10681 -0.00001 0.00000 -0.00007 -0.00007 2.10674 A13 2.08644 0.00000 0.00000 -0.00001 -0.00001 2.08643 A14 2.04586 -0.00001 0.00000 -0.00005 -0.00005 2.04581 A15 1.63252 0.00000 0.00000 -0.00013 -0.00013 1.63239 A16 2.11128 0.00001 0.00000 0.00008 0.00008 2.11136 A17 1.67342 0.00001 0.00000 0.00002 0.00002 1.67344 A18 1.66831 0.00000 0.00000 0.00004 0.00004 1.66836 A19 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A20 2.10170 0.00001 0.00000 0.00006 0.00006 2.10176 A21 2.11121 -0.00001 0.00000 -0.00003 -0.00003 2.11118 A22 2.09578 0.00003 0.00000 0.00001 0.00001 2.09579 A23 2.28101 0.00002 0.00000 0.00009 0.00009 2.28109 A24 2.15560 0.00000 0.00000 0.00001 0.00001 2.15561 A25 2.15402 0.00000 0.00000 -0.00001 -0.00001 2.15400 A26 1.97356 0.00000 0.00000 0.00001 0.00001 1.97357 A27 2.15883 0.00000 0.00000 -0.00001 -0.00001 2.15883 A28 2.15194 0.00000 0.00000 0.00000 0.00000 2.15193 A29 1.97237 0.00000 0.00000 0.00001 0.00001 1.97239 D1 0.49129 0.00000 0.00000 0.00024 0.00024 0.49154 D2 -3.04101 0.00000 0.00000 0.00012 0.00012 -3.04089 D3 -2.77973 0.00000 0.00000 0.00027 0.00027 -2.77946 D4 -0.02884 0.00000 0.00000 0.00014 0.00014 -0.02869 D5 0.02221 0.00000 0.00000 0.00003 0.00003 0.02224 D6 3.00264 0.00000 0.00000 0.00024 0.00024 3.00288 D7 -2.99142 0.00000 0.00000 0.00000 0.00000 -2.99142 D8 -0.01099 0.00000 0.00000 0.00021 0.00021 -0.01077 D9 -0.47546 0.00000 0.00000 -0.00052 -0.00052 -0.47598 D10 2.65057 0.00000 0.00000 -0.00059 -0.00059 2.64998 D11 3.04094 0.00000 0.00000 -0.00040 -0.00040 3.04054 D12 -0.11621 0.00000 0.00000 -0.00047 -0.00047 -0.11668 D13 -0.01384 0.00000 0.00000 0.00053 0.00053 -0.01331 D14 3.11496 0.00000 0.00000 0.00056 0.00056 3.11552 D15 -3.13953 0.00000 0.00000 0.00060 0.00060 -3.13894 D16 -0.01074 0.00000 0.00000 0.00063 0.00063 -0.01011 D17 -3.13223 0.00000 0.00000 0.00007 0.00007 -3.13216 D18 0.01973 0.00000 0.00000 0.00004 0.00004 0.01977 D19 -0.00748 0.00000 0.00000 0.00000 0.00000 -0.00748 D20 -3.13870 0.00000 0.00000 -0.00003 -0.00003 -3.13874 D21 0.51250 0.00000 0.00000 -0.00029 -0.00029 0.51221 D22 -2.92466 0.00000 0.00000 -0.00021 -0.00021 -2.92487 D23 -1.21191 0.00000 0.00000 -0.00023 -0.00023 -1.21214 D24 -2.61677 0.00000 0.00000 -0.00032 -0.00032 -2.61709 D25 0.22925 0.00000 0.00000 -0.00024 -0.00024 0.22901 D26 1.94201 0.00000 0.00000 -0.00026 -0.00026 1.94174 D27 3.13335 0.00000 0.00000 0.00004 0.00004 3.13339 D28 -0.00614 0.00000 0.00000 0.00005 0.00005 -0.00609 D29 -0.02171 0.00000 0.00000 0.00008 0.00008 -0.02164 D30 3.12198 0.00000 0.00000 0.00009 0.00009 3.12207 D31 -0.53184 0.00000 0.00000 0.00000 0.00000 -0.53183 D32 2.77184 0.00000 0.00000 -0.00022 -0.00022 2.77162 D33 2.91664 0.00000 0.00000 -0.00006 -0.00006 2.91658 D34 -0.06287 0.00000 0.00000 -0.00028 -0.00028 -0.06315 D35 1.16898 0.00000 0.00000 -0.00014 -0.00014 1.16884 D36 -1.81053 0.00000 0.00000 -0.00036 -0.00036 -1.81089 D37 0.97776 0.00000 0.00000 -0.00017 -0.00017 0.97759 D38 -1.12011 0.00000 0.00000 -0.00014 -0.00014 -1.12025 D39 3.03389 0.00000 0.00000 -0.00024 -0.00024 3.03366 D40 -1.84560 0.00002 0.00000 0.00024 0.00024 -1.84536 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001042 0.001800 YES RMS Displacement 0.000378 0.001200 YES Predicted change in Energy=-1.827780D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4794 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.487 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3414 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4877 -DE/DX = 0.0 ! ! R9 R(4,14) 1.34 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3929 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0917 -DE/DX = 0.0 ! ! R12 R(5,11) 1.9177 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0844 -DE/DX = 0.0 ! ! R14 R(11,12) 1.4715 -DE/DX = 0.0 ! ! R15 R(12,13) 1.4263 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0806 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0816 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0796 -DE/DX = 0.0 ! ! R19 R(17,19) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7085 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.5003 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.3789 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6395 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.4411 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.2514 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2495 -DE/DX = 0.0 ! ! A8 A(2,3,17) 121.4019 -DE/DX = 0.0 ! ! A9 A(4,3,17) 123.3421 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.1657 -DE/DX = 0.0 ! ! A11 A(3,4,14) 124.1189 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.7113 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.5442 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.2192 -DE/DX = 0.0 ! ! A15 A(4,5,11) 93.5367 -DE/DX = 0.0 ! ! A16 A(6,5,9) 120.9673 -DE/DX = 0.0 ! ! A17 A(6,5,11) 95.8799 -DE/DX = 0.0 ! ! A18 A(9,5,11) 95.5873 -DE/DX = 0.0 ! ! A19 A(1,6,5) 117.956 -DE/DX = 0.0 ! ! A20 A(1,6,10) 120.4186 -DE/DX = 0.0 ! ! A21 A(5,6,10) 120.9635 -DE/DX = 0.0 ! ! A22 A(5,11,12) 120.0791 -DE/DX = 0.0 ! ! A23 A(11,12,13) 130.692 -DE/DX = 0.0 ! ! A24 A(4,14,15) 123.507 -DE/DX = 0.0 ! ! A25 A(4,14,16) 123.4161 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.0768 -DE/DX = 0.0 ! ! A27 A(3,17,18) 123.6921 -DE/DX = 0.0 ! ! A28 A(3,17,19) 123.2968 -DE/DX = 0.0 ! ! A29 A(18,17,19) 113.0088 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 28.1489 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -174.2368 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -159.2665 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -1.6522 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.2726 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 172.0387 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.3956 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.6295 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -27.242 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 151.8665 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 174.2333 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) -6.6582 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.7928 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) 178.4741 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) -179.882 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) -0.6151 -DE/DX = 0.0 ! ! D17 D(2,3,17,18) -179.4634 -DE/DX = 0.0 ! ! D18 D(2,3,17,19) 1.1306 -DE/DX = 0.0 ! ! D19 D(4,3,17,18) -0.4286 -DE/DX = 0.0 ! ! D20 D(4,3,17,19) -179.8345 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 29.3642 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -167.5709 -DE/DX = 0.0 ! ! D23 D(3,4,5,11) -69.4371 -DE/DX = 0.0 ! ! D24 D(14,4,5,6) -149.9299 -DE/DX = 0.0 ! ! D25 D(14,4,5,9) 13.135 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) 111.2688 -DE/DX = 0.0 ! ! D27 D(3,4,14,15) 179.5276 -DE/DX = 0.0 ! ! D28 D(3,4,14,16) -0.3519 -DE/DX = 0.0 ! ! D29 D(5,4,14,15) -1.2441 -DE/DX = 0.0 ! ! D30 D(5,4,14,16) 178.8764 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -30.472 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 158.8146 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 167.1112 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -3.6022 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 66.9775 -DE/DX = 0.0 ! ! D36 D(11,5,6,10) -103.7359 -DE/DX = 0.0 ! ! D37 D(4,5,11,12) 56.0218 -DE/DX = 0.0 ! ! D38 D(6,5,11,12) -64.1778 -DE/DX = 0.0 ! ! D39 D(9,5,11,12) 173.8293 -DE/DX = 0.0 ! ! D40 D(5,11,12,13) -105.745 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.609320 -1.047564 -0.015720 2 6 0 -2.408274 0.324616 -0.049183 3 6 0 -3.344486 1.182942 -0.807752 4 6 0 -4.026484 0.521414 -1.951595 5 6 0 -3.651955 -0.900966 -2.174684 6 6 0 -3.258013 -1.685242 -1.093076 7 1 0 -2.166035 -1.652720 0.775675 8 1 0 -1.826766 0.816977 0.730883 9 1 0 -3.964421 -1.357938 -3.115643 10 1 0 -3.307700 -2.767473 -1.141196 11 8 0 -1.877771 -0.465974 -2.758462 12 16 0 -0.990393 0.327292 -1.893254 13 8 0 -0.576166 1.689054 -1.985019 14 6 0 -4.929263 1.122844 -2.738240 15 1 0 -5.413608 0.634649 -3.571800 16 1 0 -5.246570 2.148160 -2.604785 17 6 0 -3.561216 2.459808 -0.458544 18 1 0 -4.241648 3.116063 -0.979966 19 1 0 -3.063517 2.940332 0.370837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387234 0.000000 3 C 2.478496 1.479406 0.000000 4 C 2.866645 2.505295 1.486982 0.000000 5 C 2.402020 2.750736 2.511118 1.487685 0.000000 6 C 1.410011 2.418945 2.883638 2.489364 1.392894 7 H 1.090423 2.156138 3.454992 3.952990 3.387876 8 H 2.155532 1.090446 2.191986 3.481638 3.837312 9 H 3.397374 3.828284 3.488087 2.211521 1.091725 10 H 2.170834 3.400364 3.964633 3.462683 2.161124 11 O 2.897592 2.871699 2.945411 2.498587 1.917744 12 S 2.834834 2.326154 2.729873 3.042850 2.944781 13 O 3.937121 2.994289 3.050525 3.642690 4.025500 14 C 4.183888 3.771417 2.498382 1.339977 2.458642 15 H 4.831105 4.640795 3.495976 2.135884 2.722768 16 H 4.885795 4.232297 2.789067 2.135783 3.467702 17 C 3.661127 2.460872 1.341381 2.490591 3.774675 18 H 4.574938 3.466957 2.138110 2.778950 4.232211 19 H 4.032249 2.729053 2.134581 3.488862 4.645590 6 7 8 9 10 6 C 0.000000 7 H 2.164648 0.000000 8 H 3.411215 2.493294 0.000000 9 H 2.167238 4.296911 4.908725 0.000000 10 H 1.084439 2.494086 4.306521 2.513267 0.000000 11 O 2.482980 3.739195 3.718076 2.297235 3.155494 12 S 3.135710 3.525020 2.797392 3.630301 3.938664 13 O 4.401560 4.616987 3.114585 4.694970 5.294709 14 C 3.658550 5.261823 4.664103 2.688425 4.507170 15 H 4.021512 5.888915 5.604619 2.505718 4.681572 16 H 4.575434 5.946755 4.959212 3.767971 5.483134 17 C 4.204283 4.514722 2.668697 4.668825 5.277759 18 H 4.902332 5.489238 3.747593 4.965345 5.959383 19 H 4.855595 4.697393 2.483510 5.607343 5.909730 11 12 13 14 15 11 O 0.000000 12 S 1.471495 0.000000 13 O 2.633730 1.426324 0.000000 14 C 3.440401 4.106289 4.453918 0.000000 15 H 3.791442 4.740972 5.199085 1.080623 0.000000 16 H 4.266863 4.683683 4.733662 1.081558 1.803811 17 C 4.084581 3.635264 3.440161 2.975909 4.056466 18 H 4.645638 4.379726 4.059833 2.745408 3.774720 19 H 4.775084 4.031369 3.647283 4.055938 5.136486 16 17 18 19 16 H 0.000000 17 C 2.746614 0.000000 18 H 2.141668 1.079602 0.000000 19 H 3.774597 1.080038 1.800984 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216629 -1.282880 1.585595 2 6 0 0.270269 0.097317 1.456774 3 6 0 -0.775376 0.801012 0.682124 4 6 0 -1.420049 -0.003262 -0.389631 5 6 0 -0.904587 -1.391103 -0.535929 6 6 0 -0.395325 -2.055550 0.577317 7 1 0 0.746652 -1.784091 2.396079 8 1 0 0.821251 0.698746 2.180498 9 1 0 -1.197095 -1.940469 -1.432868 10 1 0 -0.331819 -3.137883 0.600359 11 8 0 0.793945 -0.815457 -1.215166 12 16 0 1.619844 0.121951 -0.437700 13 8 0 1.884584 1.509911 -0.632324 14 6 0 -2.406205 0.447063 -1.177186 15 1 0 -2.862780 -0.143800 -1.958317 16 1 0 -2.825692 1.440740 -1.097159 17 6 0 -1.114560 2.069290 0.957310 18 1 0 -1.876995 2.614933 0.422046 19 1 0 -0.644036 2.653640 1.734242 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2956433 1.1016318 0.9363581 ********************************************************************** 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 -- -1.16842 -1.10720 -1.07132 -1.01436 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74856 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60733 -0.60121 -0.58670 -0.54655 Alpha occ. eigenvalues -- -0.53934 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45400 -0.44350 -0.43331 -0.42620 Alpha occ. eigenvalues -- -0.40269 -0.36911 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01506 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10157 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22841 0.23894 0.27504 0.28502 Alpha virt. eigenvalues -- 0.29042 0.29770 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005706 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345747 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930502 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.021800 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877252 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.339820 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 0.863390 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832239 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856819 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.833275 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.610802 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.830052 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.612406 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.319909 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843401 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838872 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.357977 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841047 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838983 Mulliken charges: 1 1 C -0.005706 2 C -0.345747 3 C 0.069498 4 C -0.021800 5 C 0.122748 6 C -0.339820 7 H 0.136610 8 H 0.167761 9 H 0.143181 10 H 0.166725 11 O -0.610802 12 S 1.169948 13 O -0.612406 14 C -0.319909 15 H 0.156599 16 H 0.161128 17 C -0.357977 18 H 0.158953 19 H 0.161017 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130904 2 C -0.177986 3 C 0.069498 4 C -0.021800 5 C 0.265928 6 C -0.173096 11 O -0.610802 12 S 1.169948 13 O -0.612406 14 C -0.002181 17 C -0.038007 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6168 Y= -1.0774 Z= 1.4846 Tot= 1.9352 N-N= 3.495549677806D+02 E-N=-6.274435262705D+02 KE=-3.453930941720D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RPM6|ZDO|C8H8O2S1|SJ1815|09-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-2.6093196551,-1.0475636327,-0 .0157203884|C,-2.4082735706,0.3246164878,-0.04918307|C,-3.3444859772,1 .1829423035,-0.8077518894|C,-4.0264839999,0.5214141729,-1.9515945052|C ,-3.6519548636,-0.9009661183,-2.1746837619|C,-3.2580127163,-1.68524152 66,-1.0930755243|H,-2.1660353569,-1.6527203743,0.7756747371|H,-1.82676 56613,0.8169772463,0.7308825597|H,-3.9644214746,-1.3579375758,-3.11564 30272|H,-3.3077003164,-2.767472773,-1.1411959356|O,-1.8777709868,-0.46 59743106,-2.7584616301|S,-0.9903925248,0.327291926,-1.8932539431|O,-0. 5761661698,1.6890536688,-1.9850190221|C,-4.9292631109,1.1228440847,-2. 738240089|H,-5.4136078486,0.6346488123,-3.5717996501|H,-5.2465697358,2 .1481602214,-2.6047850226|C,-3.5612157085,2.4598075852,-0.4585444457|H ,-4.2416482876,3.1160630962,-0.9799658398|H,-3.063517455,2.9403320962, 0.3708374478||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=4.3 46e-009|RMSF=1.041e-005|Dipole=-0.3078117,-0.4322532,0.5459865|PG=C01 [X(C8H8O2S1)]||@ IN NATURE THERE ARE NEITHER REWARDS OR PUNISHMENTS -- THERE ARE CONSEQUENCES. -- ROBERT GREEN INGERSOLL Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 14:58:40 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Exercise 3 TS comp\Converged\SJ1815_SO2_DA_TS_PM6_2(2ndC=C)(endo)(realPM6).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.6093196551,-1.0475636327,-0.0157203884 C,0,-2.4082735706,0.3246164878,-0.04918307 C,0,-3.3444859772,1.1829423035,-0.8077518894 C,0,-4.0264839999,0.5214141729,-1.9515945052 C,0,-3.6519548636,-0.9009661183,-2.1746837619 C,0,-3.2580127163,-1.6852415266,-1.0930755243 H,0,-2.1660353569,-1.6527203743,0.7756747371 H,0,-1.8267656613,0.8169772463,0.7308825597 H,0,-3.9644214746,-1.3579375758,-3.1156430272 H,0,-3.3077003164,-2.767472773,-1.1411959356 O,0,-1.8777709868,-0.4659743106,-2.7584616301 S,0,-0.9903925248,0.327291926,-1.8932539431 O,0,-0.5761661698,1.6890536688,-1.9850190221 C,0,-4.9292631109,1.1228440847,-2.738240089 H,0,-5.4136078486,0.6346488123,-3.5717996501 H,0,-5.2465697358,2.1481602214,-2.6047850226 C,0,-3.5612157085,2.4598075852,-0.4585444457 H,0,-4.2416482876,3.1160630962,-0.9799658398 H,0,-3.063517455,2.9403320962,0.3708374478 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.41 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4794 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3414 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4877 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.34 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0917 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.9177 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0844 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.4715 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.4263 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0806 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0816 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0796 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.08 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.7085 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.5003 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.3789 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.6395 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.4411 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.2514 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.2495 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 121.4019 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 123.3421 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.1657 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 124.1189 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.7113 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.5442 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.2192 calculate D2E/DX2 analytically ! ! A15 A(4,5,11) 93.5367 calculate D2E/DX2 analytically ! ! A16 A(6,5,9) 120.9673 calculate D2E/DX2 analytically ! ! A17 A(6,5,11) 95.8799 calculate D2E/DX2 analytically ! ! A18 A(9,5,11) 95.5873 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 117.956 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 120.4186 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 120.9635 calculate D2E/DX2 analytically ! ! A22 A(5,11,12) 120.0791 calculate D2E/DX2 analytically ! ! A23 A(11,12,13) 130.692 calculate D2E/DX2 analytically ! ! A24 A(4,14,15) 123.507 calculate D2E/DX2 analytically ! ! A25 A(4,14,16) 123.4161 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.0768 calculate D2E/DX2 analytically ! ! A27 A(3,17,18) 123.6921 calculate D2E/DX2 analytically ! ! A28 A(3,17,19) 123.2968 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 113.0088 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 28.1489 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -174.2368 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -159.2665 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -1.6522 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.2726 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 172.0387 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.3956 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.6295 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -27.242 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) 151.8665 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 174.2333 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) -6.6582 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.7928 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) 178.4741 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) -179.882 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) -0.6151 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,18) -179.4634 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,19) 1.1306 calculate D2E/DX2 analytically ! ! D19 D(4,3,17,18) -0.4286 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,19) -179.8345 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 29.3642 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -167.5709 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,11) -69.4371 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,6) -149.9299 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,9) 13.135 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,11) 111.2688 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,15) 179.5276 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,16) -0.3519 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) -1.2441 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,16) 178.8764 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -30.472 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 158.8146 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 167.1112 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -3.6022 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 66.9775 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,10) -103.7359 calculate D2E/DX2 analytically ! ! D37 D(4,5,11,12) 56.0218 calculate D2E/DX2 analytically ! ! D38 D(6,5,11,12) -64.1778 calculate D2E/DX2 analytically ! ! D39 D(9,5,11,12) 173.8293 calculate D2E/DX2 analytically ! ! D40 D(5,11,12,13) -105.745 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 -2.609320 -1.047564 -0.015720 2 6 0 -2.408274 0.324616 -0.049183 3 6 0 -3.344486 1.182942 -0.807752 4 6 0 -4.026484 0.521414 -1.951595 5 6 0 -3.651955 -0.900966 -2.174684 6 6 0 -3.258013 -1.685242 -1.093076 7 1 0 -2.166035 -1.652720 0.775675 8 1 0 -1.826766 0.816977 0.730883 9 1 0 -3.964421 -1.357938 -3.115643 10 1 0 -3.307700 -2.767473 -1.141196 11 8 0 -1.877771 -0.465974 -2.758462 12 16 0 -0.990393 0.327292 -1.893254 13 8 0 -0.576166 1.689054 -1.985019 14 6 0 -4.929263 1.122844 -2.738240 15 1 0 -5.413608 0.634649 -3.571800 16 1 0 -5.246570 2.148160 -2.604785 17 6 0 -3.561216 2.459808 -0.458544 18 1 0 -4.241648 3.116063 -0.979966 19 1 0 -3.063517 2.940332 0.370837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387234 0.000000 3 C 2.478496 1.479406 0.000000 4 C 2.866645 2.505295 1.486982 0.000000 5 C 2.402020 2.750736 2.511118 1.487685 0.000000 6 C 1.410011 2.418945 2.883638 2.489364 1.392894 7 H 1.090423 2.156138 3.454992 3.952990 3.387876 8 H 2.155532 1.090446 2.191986 3.481638 3.837312 9 H 3.397374 3.828284 3.488087 2.211521 1.091725 10 H 2.170834 3.400364 3.964633 3.462683 2.161124 11 O 2.897592 2.871699 2.945411 2.498587 1.917744 12 S 2.834834 2.326154 2.729873 3.042850 2.944781 13 O 3.937121 2.994289 3.050525 3.642690 4.025500 14 C 4.183888 3.771417 2.498382 1.339977 2.458642 15 H 4.831105 4.640795 3.495976 2.135884 2.722768 16 H 4.885795 4.232297 2.789067 2.135783 3.467702 17 C 3.661127 2.460872 1.341381 2.490591 3.774675 18 H 4.574938 3.466957 2.138110 2.778950 4.232211 19 H 4.032249 2.729053 2.134581 3.488862 4.645590 6 7 8 9 10 6 C 0.000000 7 H 2.164648 0.000000 8 H 3.411215 2.493294 0.000000 9 H 2.167238 4.296911 4.908725 0.000000 10 H 1.084439 2.494086 4.306521 2.513267 0.000000 11 O 2.482980 3.739195 3.718076 2.297235 3.155494 12 S 3.135710 3.525020 2.797392 3.630301 3.938664 13 O 4.401560 4.616987 3.114585 4.694970 5.294709 14 C 3.658550 5.261823 4.664103 2.688425 4.507170 15 H 4.021512 5.888915 5.604619 2.505718 4.681572 16 H 4.575434 5.946755 4.959212 3.767971 5.483134 17 C 4.204283 4.514722 2.668697 4.668825 5.277759 18 H 4.902332 5.489238 3.747593 4.965345 5.959383 19 H 4.855595 4.697393 2.483510 5.607343 5.909730 11 12 13 14 15 11 O 0.000000 12 S 1.471495 0.000000 13 O 2.633730 1.426324 0.000000 14 C 3.440401 4.106289 4.453918 0.000000 15 H 3.791442 4.740972 5.199085 1.080623 0.000000 16 H 4.266863 4.683683 4.733662 1.081558 1.803811 17 C 4.084581 3.635264 3.440161 2.975909 4.056466 18 H 4.645638 4.379726 4.059833 2.745408 3.774720 19 H 4.775084 4.031369 3.647283 4.055938 5.136486 16 17 18 19 16 H 0.000000 17 C 2.746614 0.000000 18 H 2.141668 1.079602 0.000000 19 H 3.774597 1.080038 1.800984 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216629 -1.282880 1.585595 2 6 0 0.270269 0.097317 1.456774 3 6 0 -0.775376 0.801012 0.682124 4 6 0 -1.420049 -0.003262 -0.389631 5 6 0 -0.904587 -1.391103 -0.535929 6 6 0 -0.395325 -2.055550 0.577317 7 1 0 0.746652 -1.784091 2.396079 8 1 0 0.821251 0.698746 2.180498 9 1 0 -1.197095 -1.940469 -1.432868 10 1 0 -0.331819 -3.137883 0.600359 11 8 0 0.793945 -0.815457 -1.215166 12 16 0 1.619844 0.121951 -0.437700 13 8 0 1.884584 1.509911 -0.632324 14 6 0 -2.406205 0.447063 -1.177186 15 1 0 -2.862780 -0.143800 -1.958317 16 1 0 -2.825692 1.440740 -1.097159 17 6 0 -1.114560 2.069290 0.957310 18 1 0 -1.876995 2.614933 0.422046 19 1 0 -0.644036 2.653640 1.734242 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2956433 1.1016318 0.9363581 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 349.5549677806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\SJ1815_SO2_DA_TS_PM6_2(2ndC=C)(endo)(realPM6).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) = 0.953542473860E-02 A.U. after 2 cycles NFock= 1 Conv=0.85D-09 -V/T= 1.0003 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=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.70D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.23D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.79D-08 Max=2.86D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.27D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 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 -- -1.16842 -1.10720 -1.07132 -1.01436 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74856 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60733 -0.60121 -0.58670 -0.54655 Alpha occ. eigenvalues -- -0.53934 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45400 -0.44350 -0.43331 -0.42620 Alpha occ. eigenvalues -- -0.40269 -0.36911 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01506 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10157 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22841 0.23894 0.27504 0.28502 Alpha virt. eigenvalues -- 0.29042 0.29770 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005706 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345747 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930502 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.021800 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877252 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.339820 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 0.863390 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832239 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856819 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.833275 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.610802 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.830052 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.612405 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.319909 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843401 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838872 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.357977 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841047 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838983 Mulliken charges: 1 1 C -0.005706 2 C -0.345747 3 C 0.069498 4 C -0.021800 5 C 0.122748 6 C -0.339820 7 H 0.136610 8 H 0.167761 9 H 0.143181 10 H 0.166725 11 O -0.610802 12 S 1.169948 13 O -0.612405 14 C -0.319909 15 H 0.156599 16 H 0.161128 17 C -0.357977 18 H 0.158953 19 H 0.161017 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130904 2 C -0.177986 3 C 0.069498 4 C -0.021800 5 C 0.265928 6 C -0.173096 11 O -0.610802 12 S 1.169948 13 O -0.612405 14 C -0.002181 17 C -0.038007 APT charges: 1 1 C 0.316010 2 C -0.604786 3 C 0.124435 4 C -0.021190 5 C 0.317516 6 C -0.749283 7 H 0.156120 8 H 0.180120 9 H 0.142638 10 H 0.217127 11 O -0.518494 12 S 1.197282 13 O -0.678082 14 C -0.384286 15 H 0.211959 16 H 0.162705 17 C -0.441807 18 H 0.158403 19 H 0.213617 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472130 2 C -0.424666 3 C 0.124435 4 C -0.021190 5 C 0.460154 6 C -0.532156 11 O -0.518494 12 S 1.197282 13 O -0.678082 14 C -0.009621 17 C -0.069787 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6168 Y= -1.0774 Z= 1.4846 Tot= 1.9352 N-N= 3.495549677806D+02 E-N=-6.274435263250D+02 KE=-3.453930941675D+01 Exact polarizability: 93.889 11.239 130.081 19.088 6.213 92.165 Approx polarizability: 69.789 17.953 123.280 17.790 5.499 75.192 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 --- -482.8019 -1.9380 -1.1175 -0.0537 0.0420 0.3756 Low frequencies --- 2.0879 53.3830 97.6211 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9012291 14.0272455 46.6158808 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 -- -482.8019 53.3830 97.6211 Red. masses -- 9.3152 4.0845 6.4756 Frc consts -- 1.2793 0.0069 0.0364 IR Inten -- 36.8292 0.2381 1.9948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 -0.05 -0.04 -0.01 -0.03 0.07 0.11 -0.02 2 6 0.24 0.05 -0.29 -0.05 -0.01 -0.01 0.02 0.11 -0.07 3 6 0.01 0.02 0.00 0.01 0.01 -0.07 -0.11 0.02 0.01 4 6 0.02 0.04 -0.02 -0.07 -0.04 0.02 -0.06 0.00 0.00 5 6 0.45 0.19 -0.25 0.02 0.00 -0.06 -0.02 0.01 0.03 6 6 0.07 0.02 0.07 0.02 -0.01 -0.07 0.05 0.06 0.03 7 1 -0.22 0.06 0.16 -0.07 -0.02 -0.01 0.13 0.16 -0.03 8 1 0.11 -0.02 -0.13 -0.08 -0.02 0.03 0.04 0.16 -0.13 9 1 0.31 0.08 -0.14 0.06 0.03 -0.08 -0.03 -0.03 0.06 10 1 -0.28 0.01 0.07 0.07 -0.01 -0.10 0.07 0.07 0.07 11 8 -0.36 -0.13 0.14 0.00 0.09 -0.02 -0.10 0.09 -0.08 12 16 -0.07 -0.02 0.13 0.02 0.01 0.04 0.03 -0.06 -0.05 13 8 -0.04 -0.01 -0.01 0.13 0.00 0.14 0.41 -0.12 0.07 14 6 -0.02 -0.02 0.01 -0.25 -0.14 0.19 -0.07 -0.05 -0.02 15 1 0.03 -0.01 -0.03 -0.32 -0.17 0.25 -0.04 -0.07 -0.01 16 1 -0.11 -0.06 0.09 -0.35 -0.19 0.28 -0.10 -0.06 -0.04 17 6 -0.01 0.00 0.02 0.15 0.08 -0.21 -0.32 -0.06 0.14 18 1 -0.05 -0.01 0.06 0.21 0.10 -0.28 -0.45 -0.15 0.24 19 1 0.01 0.01 0.00 0.21 0.11 -0.28 -0.38 -0.05 0.17 4 5 6 A A A Frequencies -- 146.6893 181.2144 222.1538 Red. masses -- 6.8145 10.3105 5.5531 Frc consts -- 0.0864 0.1995 0.1615 IR Inten -- 5.2158 0.3180 14.9040 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.01 -0.04 0.12 0.16 -0.09 -0.03 0.02 0.09 2 6 -0.06 0.01 0.00 0.11 0.14 -0.15 -0.22 0.03 0.28 3 6 -0.04 0.04 0.01 0.02 0.10 -0.08 -0.06 0.05 0.12 4 6 -0.01 0.07 -0.03 -0.01 0.07 -0.04 0.08 0.05 0.04 5 6 0.04 0.09 -0.12 -0.04 0.06 0.00 0.22 0.10 -0.07 6 6 -0.08 0.05 -0.10 0.03 0.12 -0.01 0.22 0.05 -0.09 7 1 -0.18 -0.04 -0.03 0.20 0.18 -0.12 -0.07 0.00 0.10 8 1 -0.07 -0.03 0.04 0.18 0.20 -0.24 -0.30 0.02 0.34 9 1 0.12 0.16 -0.19 -0.07 0.04 0.02 0.19 0.12 -0.08 10 1 -0.10 0.04 -0.13 0.04 0.12 0.03 0.38 0.06 -0.21 11 8 0.25 -0.14 0.13 0.14 -0.14 -0.12 -0.04 -0.02 -0.16 12 16 0.14 -0.01 0.08 0.14 -0.21 -0.03 -0.05 -0.10 -0.05 13 8 0.00 -0.03 -0.33 -0.39 -0.03 0.39 -0.05 -0.11 -0.04 14 6 -0.20 0.00 0.17 -0.11 0.03 0.06 0.06 0.00 0.04 15 1 -0.24 0.01 0.18 -0.18 0.00 0.12 0.17 0.02 -0.03 16 1 -0.32 -0.06 0.32 -0.13 0.02 0.09 -0.07 -0.06 0.13 17 6 -0.14 -0.02 0.13 -0.12 0.04 0.03 -0.03 0.10 -0.01 18 1 -0.16 -0.01 0.17 -0.23 -0.02 0.13 0.11 0.12 -0.20 19 1 -0.21 -0.07 0.21 -0.11 0.05 0.02 -0.15 0.11 0.04 7 8 9 A A A Frequencies -- 252.8448 296.5188 327.8730 Red. masses -- 4.6266 11.4231 3.0741 Frc consts -- 0.1743 0.5918 0.1947 IR Inten -- 13.8905 40.5748 16.4000 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 -0.16 -0.13 -0.01 0.11 -0.02 -0.04 0.03 2 6 -0.02 0.02 -0.03 0.03 -0.02 -0.01 0.01 -0.03 0.04 3 6 -0.10 -0.01 0.03 0.02 -0.02 -0.01 0.02 -0.06 0.02 4 6 -0.13 -0.01 0.05 -0.03 -0.01 0.02 0.01 -0.05 0.02 5 6 -0.13 0.00 0.03 -0.01 0.00 0.05 0.03 -0.03 -0.01 6 6 0.18 -0.01 -0.12 -0.07 0.00 0.07 -0.02 -0.03 0.03 7 1 0.47 0.01 -0.30 -0.29 -0.01 0.22 -0.05 -0.05 0.04 8 1 -0.10 0.04 0.03 0.02 -0.02 0.00 0.00 -0.03 0.04 9 1 -0.21 0.01 0.05 0.11 0.00 0.01 0.04 -0.03 -0.02 10 1 0.38 -0.01 -0.24 -0.13 0.00 0.10 -0.06 -0.03 0.04 11 8 -0.04 0.03 0.08 -0.21 0.50 -0.21 -0.08 0.03 0.07 12 16 -0.01 -0.05 0.17 0.27 -0.12 0.13 0.09 0.00 -0.06 13 8 -0.02 -0.07 -0.10 -0.20 -0.04 -0.21 -0.02 0.03 0.01 14 6 0.00 0.11 -0.05 0.00 -0.15 -0.10 0.04 0.19 0.12 15 1 0.02 0.18 -0.11 0.11 -0.27 -0.07 -0.10 0.40 0.06 16 1 0.11 0.16 -0.08 -0.05 -0.16 -0.27 0.21 0.25 0.31 17 6 0.00 0.04 -0.10 0.04 -0.03 0.06 -0.16 -0.06 -0.19 18 1 -0.01 0.02 -0.12 0.01 -0.01 0.12 -0.20 -0.27 -0.37 19 1 0.07 0.11 -0.20 0.10 -0.06 0.04 -0.32 0.15 -0.26 10 11 12 A A A Frequencies -- 334.9619 401.4694 427.4863 Red. masses -- 7.2571 2.5837 3.0183 Frc consts -- 0.4797 0.2454 0.3250 IR Inten -- 71.9779 0.0326 2.6741 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 -0.06 -0.08 0.06 0.12 -0.06 0.00 0.01 2 6 -0.15 -0.03 0.06 -0.04 0.03 -0.05 0.05 0.00 -0.10 3 6 -0.16 0.00 0.11 -0.06 -0.07 -0.11 -0.16 -0.04 0.16 4 6 -0.14 0.04 0.07 -0.11 -0.08 -0.06 -0.14 -0.07 0.18 5 6 0.01 0.09 0.01 0.02 -0.06 0.00 0.05 0.02 -0.01 6 6 -0.01 -0.02 -0.03 0.16 0.02 0.00 -0.05 -0.01 0.03 7 1 0.19 -0.05 -0.16 -0.27 0.14 0.28 -0.11 0.02 0.06 8 1 -0.15 -0.05 0.07 -0.09 0.11 -0.07 0.17 0.00 -0.19 9 1 -0.01 0.11 -0.01 0.07 -0.12 0.03 0.16 0.08 -0.08 10 1 0.00 -0.02 -0.12 0.40 0.03 -0.05 -0.10 -0.02 0.05 11 8 -0.16 -0.08 0.30 -0.01 -0.01 0.02 0.12 -0.02 -0.12 12 16 0.20 0.01 -0.19 0.02 0.00 -0.02 0.00 0.01 0.00 13 8 -0.01 0.08 0.07 0.00 0.01 0.01 0.02 0.01 0.00 14 6 -0.03 -0.11 -0.16 -0.06 0.13 -0.02 0.05 0.02 -0.01 15 1 0.26 -0.23 -0.25 -0.21 0.30 -0.05 0.38 0.19 -0.32 16 1 -0.22 -0.19 -0.31 0.15 0.21 0.11 -0.09 -0.05 0.14 17 6 0.08 0.08 0.06 0.10 -0.07 0.07 0.01 0.05 -0.04 18 1 0.17 0.21 0.08 0.07 0.10 0.30 -0.17 -0.05 0.12 19 1 0.24 0.01 0.02 0.32 -0.24 0.07 0.36 0.24 -0.39 13 14 15 A A A Frequencies -- 455.3054 490.9555 550.0997 Red. masses -- 2.7447 3.6173 3.3716 Frc consts -- 0.3352 0.5137 0.6011 IR Inten -- 7.1813 3.2420 3.2553 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.01 0.02 0.00 -0.05 0.15 -0.04 0.17 -0.09 2 6 -0.05 0.00 0.08 0.16 -0.06 0.09 0.06 0.14 0.14 3 6 -0.09 -0.13 0.01 0.12 -0.11 0.04 0.06 -0.06 0.01 4 6 -0.02 0.00 -0.13 -0.11 0.12 0.01 0.07 -0.10 0.01 5 6 0.08 0.04 -0.03 -0.07 0.17 0.01 -0.08 -0.10 -0.17 6 6 -0.11 0.10 0.12 0.06 0.17 -0.05 -0.06 0.12 -0.10 7 1 0.42 -0.03 -0.17 -0.21 -0.17 0.21 -0.08 0.03 -0.13 8 1 -0.08 0.10 0.02 0.16 -0.03 0.06 0.02 0.13 0.17 9 1 0.16 -0.07 0.01 -0.09 0.14 0.03 -0.10 -0.10 -0.16 10 1 -0.42 0.08 0.26 0.19 0.16 -0.26 0.00 0.13 0.07 11 8 0.02 0.01 -0.05 0.03 -0.03 0.01 -0.06 0.02 0.08 12 16 0.00 0.00 0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 13 8 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 14 6 -0.08 0.06 -0.03 -0.10 -0.01 -0.12 0.07 -0.06 0.04 15 1 0.01 0.21 -0.20 0.05 -0.19 -0.08 0.31 0.09 -0.21 16 1 -0.22 -0.02 0.24 -0.23 -0.06 -0.32 -0.15 -0.18 0.31 17 6 0.07 -0.09 -0.01 -0.01 -0.14 -0.08 0.05 -0.07 0.02 18 1 0.26 0.07 -0.12 -0.18 -0.39 -0.11 -0.23 -0.20 0.29 19 1 0.04 -0.21 0.10 -0.04 0.09 -0.24 0.34 0.04 -0.24 16 17 18 A A A Frequencies -- 596.7986 603.7384 720.9570 Red. masses -- 1.1848 1.4053 3.5493 Frc consts -- 0.2486 0.3018 1.0870 IR Inten -- 5.4436 5.3437 5.5800 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.01 0.01 -0.05 0.03 0.02 0.02 -0.07 2 6 0.06 0.02 -0.04 -0.03 -0.05 -0.03 -0.02 0.03 0.07 3 6 -0.02 -0.02 0.04 0.04 0.05 -0.06 0.22 0.08 -0.20 4 6 0.00 -0.01 0.01 0.05 0.06 -0.07 -0.23 -0.09 0.20 5 6 -0.05 -0.02 0.00 -0.02 0.00 0.07 0.07 0.03 0.02 6 6 0.02 0.02 -0.02 0.04 -0.05 0.02 -0.04 -0.05 0.02 7 1 -0.11 0.02 0.05 -0.01 0.00 0.07 0.06 0.02 -0.09 8 1 0.15 0.03 -0.12 -0.08 -0.05 0.02 -0.27 -0.03 0.31 9 1 -0.08 -0.02 0.01 -0.13 -0.04 0.13 0.32 0.15 -0.14 10 1 0.13 0.02 -0.04 0.03 -0.05 -0.02 -0.10 -0.05 0.05 11 8 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 -0.02 -0.03 12 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.01 0.01 -0.02 0.01 0.00 0.00 0.03 -0.03 15 1 0.23 0.09 -0.20 0.37 0.21 -0.38 0.30 0.16 -0.31 16 1 -0.20 -0.12 0.20 -0.48 -0.21 0.43 -0.06 0.00 0.00 17 6 0.01 0.00 0.00 -0.02 0.02 0.00 -0.01 -0.03 0.01 18 1 0.43 0.19 -0.42 -0.21 -0.07 0.18 0.03 -0.02 -0.03 19 1 -0.39 -0.18 0.36 0.12 0.09 -0.13 -0.30 -0.17 0.30 19 20 21 A A A Frequencies -- 779.3360 823.6131 840.7391 Red. masses -- 1.4028 5.1107 2.8441 Frc consts -- 0.5020 2.0426 1.1845 IR Inten -- 112.3409 0.7745 1.6202 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 0.14 -0.15 0.23 -0.04 0.03 -0.01 2 6 0.00 -0.02 0.00 -0.09 -0.17 -0.09 -0.12 0.01 -0.11 3 6 0.02 0.02 -0.01 0.00 0.12 -0.12 -0.04 -0.10 -0.09 4 6 0.01 0.00 -0.02 -0.02 -0.14 0.10 0.09 0.04 0.10 5 6 0.03 0.00 0.01 -0.08 -0.03 -0.18 -0.01 0.15 0.07 6 6 -0.06 -0.01 0.02 0.00 0.30 -0.04 -0.06 0.05 0.02 7 1 0.35 -0.04 -0.23 0.13 -0.26 0.14 0.22 0.12 -0.13 8 1 0.37 0.02 -0.33 0.05 -0.03 -0.30 -0.28 0.10 -0.06 9 1 0.49 0.12 -0.21 -0.19 -0.15 -0.06 -0.17 0.21 0.08 10 1 0.44 0.01 -0.22 -0.25 0.26 -0.07 0.30 0.07 -0.31 11 8 0.02 0.07 0.08 0.00 0.01 0.03 -0.03 -0.04 -0.03 12 16 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 13 8 -0.02 -0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 14 6 0.00 0.00 -0.01 0.10 -0.08 0.06 0.12 -0.01 0.12 15 1 -0.01 0.02 -0.01 0.07 0.08 -0.03 0.29 -0.25 0.18 16 1 -0.03 -0.01 0.05 0.27 0.00 0.16 -0.01 -0.07 -0.04 17 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 -0.07 18 1 -0.05 -0.02 0.04 -0.07 0.26 0.17 0.05 0.04 0.09 19 1 0.00 0.02 -0.01 -0.03 -0.04 0.11 0.21 -0.39 0.01 22 23 24 A A A Frequencies -- 856.1398 916.7879 947.1509 Red. masses -- 2.6352 1.4187 1.5577 Frc consts -- 1.1380 0.7026 0.8233 IR Inten -- 6.6247 2.7789 7.9047 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.04 -0.07 0.02 0.03 0.02 0.00 0.04 2 6 -0.03 0.00 -0.05 -0.07 0.01 0.06 -0.03 -0.02 -0.05 3 6 -0.03 -0.04 -0.03 0.03 0.00 -0.03 0.00 0.00 0.01 4 6 0.01 0.03 0.04 -0.02 0.01 0.02 0.00 0.04 0.00 5 6 0.02 0.06 0.04 0.03 0.00 -0.01 -0.03 -0.12 -0.07 6 6 0.09 -0.02 -0.07 0.08 -0.04 -0.05 0.02 0.01 0.02 7 1 -0.38 0.10 0.27 0.28 0.01 -0.21 0.06 0.08 0.06 8 1 -0.03 0.06 -0.10 0.56 0.07 -0.48 -0.18 0.02 0.04 9 1 0.06 0.17 -0.04 -0.26 -0.04 0.10 0.29 -0.09 -0.18 10 1 -0.68 -0.04 0.28 -0.35 -0.05 0.21 0.06 0.01 0.19 11 8 0.10 0.14 0.13 -0.02 -0.03 -0.02 -0.01 -0.01 0.00 12 16 -0.05 -0.01 -0.05 0.01 0.00 0.02 0.00 0.00 0.00 13 8 -0.04 -0.14 0.01 0.01 0.04 -0.01 0.00 0.01 0.00 14 6 0.03 0.01 0.03 -0.01 0.03 0.01 -0.01 0.13 0.06 15 1 0.09 -0.11 0.08 0.09 -0.07 0.01 0.36 -0.39 0.17 16 1 -0.02 -0.01 -0.07 -0.09 0.00 -0.12 -0.42 -0.06 -0.45 17 6 0.00 -0.05 -0.03 0.01 -0.02 -0.01 0.02 0.00 0.03 18 1 0.05 0.04 0.01 -0.05 -0.03 0.06 -0.01 -0.14 -0.09 19 1 0.06 -0.15 0.02 0.01 -0.07 0.02 -0.08 0.14 -0.03 25 26 27 A A A Frequencies -- 949.8993 980.5236 989.4130 Red. masses -- 1.5538 1.5749 1.5625 Frc consts -- 0.8261 0.8921 0.9012 IR Inten -- 4.4811 2.6543 47.8589 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.01 -0.12 0.00 0.07 -0.05 0.00 0.05 2 6 -0.08 -0.01 -0.10 0.11 0.00 -0.03 0.03 0.00 -0.02 3 6 0.03 -0.02 0.02 -0.01 0.01 0.01 -0.01 0.00 0.01 4 6 -0.01 -0.01 0.01 -0.02 0.00 0.00 0.03 0.01 -0.01 5 6 0.01 0.03 0.00 0.04 -0.02 -0.03 -0.12 0.01 0.06 6 6 0.02 0.03 0.00 0.03 0.00 -0.01 0.10 0.01 -0.05 7 1 0.23 0.15 -0.10 0.53 -0.09 -0.40 0.24 -0.01 -0.14 8 1 -0.19 0.03 -0.02 -0.31 -0.12 0.39 -0.16 -0.01 0.14 9 1 -0.16 -0.02 0.09 -0.31 -0.15 0.18 0.63 0.27 -0.35 10 1 -0.06 0.03 0.04 -0.05 0.00 0.08 -0.39 -0.01 0.15 11 8 0.01 0.02 0.01 0.04 0.04 0.03 -0.04 -0.04 -0.02 12 16 0.00 0.00 -0.01 -0.01 0.01 -0.02 0.00 -0.01 0.01 13 8 0.00 -0.02 0.00 -0.01 -0.05 0.01 0.01 0.05 0.00 14 6 0.01 -0.05 -0.01 -0.02 0.02 0.00 0.02 -0.04 -0.02 15 1 -0.10 0.12 -0.06 0.03 -0.03 0.00 -0.11 0.08 -0.01 16 1 0.15 0.02 0.13 -0.03 0.02 -0.11 0.07 -0.02 0.20 17 6 0.11 -0.03 0.10 -0.04 0.01 -0.02 -0.01 -0.01 0.00 18 1 -0.05 -0.56 -0.33 0.08 0.21 0.04 0.03 0.05 0.00 19 1 -0.30 0.45 -0.08 0.11 -0.11 -0.01 0.07 -0.02 -0.03 28 29 30 A A A Frequencies -- 1028.5638 1039.6076 1138.6265 Red. masses -- 1.3860 1.3606 1.5365 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 33.9955 102.9692 7.8943 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.11 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.06 0.05 0.04 3 6 -0.04 -0.02 0.04 0.01 0.00 -0.01 -0.03 0.00 -0.04 4 6 0.02 0.01 -0.02 0.04 0.02 -0.04 0.01 0.02 0.01 5 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 6 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 -0.02 7 1 0.03 -0.01 -0.02 -0.02 0.00 0.01 0.11 0.05 0.10 8 1 -0.06 -0.01 0.06 0.03 0.01 -0.03 -0.27 0.59 -0.16 9 1 0.04 0.01 -0.02 0.06 0.01 -0.02 -0.33 0.47 -0.25 10 1 -0.02 0.00 0.01 -0.01 0.00 -0.01 -0.08 -0.12 -0.23 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 14 6 -0.04 -0.02 0.04 -0.11 -0.06 0.11 0.00 0.00 0.00 15 1 0.14 0.08 -0.14 0.44 0.23 -0.43 -0.02 0.03 -0.01 16 1 0.16 0.08 -0.14 0.45 0.22 -0.42 0.00 0.00 -0.01 17 6 0.11 0.05 -0.11 -0.04 -0.02 0.04 0.01 0.01 0.02 18 1 -0.45 -0.19 0.44 0.15 0.07 -0.15 0.00 -0.02 -0.02 19 1 -0.44 -0.22 0.43 0.16 0.07 -0.15 -0.06 0.09 -0.01 31 32 33 A A A Frequencies -- 1146.1792 1168.0513 1182.6765 Red. masses -- 1.4813 9.6100 1.0941 Frc consts -- 1.1466 7.7250 0.9017 IR Inten -- 32.0034 180.9150 7.8133 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 0.00 -0.03 0.03 0.00 0.00 0.02 2 6 -0.05 -0.04 -0.03 0.01 0.05 0.04 -0.01 0.02 0.00 3 6 0.06 0.00 0.06 -0.01 0.00 -0.02 0.04 0.00 0.04 4 6 0.00 0.09 0.04 0.01 -0.04 -0.03 0.00 -0.03 -0.01 5 6 -0.02 -0.04 -0.08 -0.09 0.00 0.03 -0.02 0.00 -0.03 6 6 0.00 -0.02 0.03 0.03 -0.02 0.00 -0.01 -0.02 0.00 7 1 0.14 0.44 0.20 0.02 -0.04 0.00 0.21 0.62 0.26 8 1 0.07 -0.23 0.05 0.02 0.24 -0.15 0.09 -0.17 0.09 9 1 -0.20 0.34 -0.24 0.24 -0.10 -0.03 0.07 -0.20 0.07 10 1 0.28 0.01 0.47 -0.31 -0.05 -0.52 -0.28 -0.05 -0.56 11 8 0.00 -0.01 -0.01 -0.12 -0.15 -0.13 0.01 0.01 0.01 12 16 0.01 0.03 0.00 0.12 0.32 0.03 -0.01 -0.01 0.00 13 8 -0.01 -0.04 0.01 -0.10 -0.49 0.07 0.00 0.02 0.00 14 6 -0.02 -0.04 -0.04 0.01 0.01 0.02 0.00 0.01 0.00 15 1 -0.15 0.16 -0.08 0.09 -0.07 0.02 0.00 -0.01 0.00 16 1 0.07 0.02 0.07 -0.01 -0.01 0.00 -0.03 0.00 -0.03 17 6 -0.03 -0.03 -0.04 0.00 0.01 0.03 -0.01 0.00 -0.01 18 1 0.01 0.08 0.05 0.03 0.00 -0.03 0.01 0.04 0.03 19 1 0.11 -0.18 0.02 0.00 0.10 -0.06 0.03 -0.05 0.01 34 35 36 A A A Frequencies -- 1243.9609 1305.8696 1328.8541 Red. masses -- 1.3948 1.3362 1.2509 Frc consts -- 1.2716 1.3425 1.3014 IR Inten -- 0.6693 15.7594 19.1409 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.02 0.04 0.02 0.02 -0.01 0.03 2 6 -0.03 -0.01 -0.02 -0.05 0.05 -0.05 0.02 0.03 0.02 3 6 0.08 0.00 0.08 0.03 0.02 0.04 -0.06 0.03 -0.05 4 6 -0.01 0.11 0.06 0.02 0.04 0.04 -0.02 0.08 0.02 5 6 -0.01 -0.02 -0.04 0.02 -0.09 0.00 -0.01 -0.01 -0.04 6 6 0.00 -0.02 -0.01 0.02 0.01 0.05 -0.01 -0.04 -0.01 7 1 -0.02 -0.04 -0.02 -0.13 -0.39 -0.15 0.02 -0.01 0.03 8 1 -0.30 0.56 -0.27 0.05 -0.17 0.06 0.09 -0.11 0.08 9 1 0.25 -0.55 0.21 -0.07 0.14 -0.10 0.06 -0.16 0.04 10 1 0.02 -0.02 0.02 -0.19 -0.01 -0.40 0.02 -0.03 0.02 11 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.03 -0.03 0.00 -0.01 0.00 -0.02 0.00 -0.02 15 1 -0.11 0.11 -0.05 -0.24 0.30 -0.09 0.25 -0.34 0.09 16 1 0.07 0.02 0.08 -0.19 -0.07 -0.23 0.32 0.12 0.40 17 6 -0.02 -0.02 -0.03 -0.01 0.00 -0.01 0.00 0.03 0.02 18 1 0.01 0.08 0.06 -0.06 -0.26 -0.19 -0.10 -0.41 -0.31 19 1 0.08 -0.13 0.02 0.24 -0.31 0.09 0.25 -0.32 0.11 37 38 39 A A A Frequencies -- 1344.5242 1371.1295 1433.9803 Red. masses -- 1.3759 2.4255 4.2649 Frc consts -- 1.4655 2.6866 5.1671 IR Inten -- 4.7708 26.3496 10.1777 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.01 0.02 0.00 0.04 0.11 -0.02 0.18 2 6 0.05 -0.03 0.04 0.04 0.04 0.04 -0.11 0.25 -0.11 3 6 -0.05 0.03 -0.04 -0.15 -0.03 -0.17 0.09 0.00 0.09 4 6 0.03 -0.06 0.00 0.02 0.19 0.12 0.00 -0.12 -0.05 5 6 -0.02 0.08 0.01 -0.01 -0.03 -0.06 -0.12 0.23 -0.12 6 6 -0.02 0.00 -0.05 -0.01 -0.05 -0.02 -0.04 -0.21 -0.04 7 1 0.09 0.26 0.11 0.03 0.00 0.04 -0.05 -0.47 -0.03 8 1 -0.05 0.13 -0.04 0.22 -0.33 0.18 0.17 -0.31 0.20 9 1 0.08 -0.13 0.09 0.17 -0.35 0.10 0.09 -0.31 0.10 10 1 0.13 0.02 0.27 0.00 -0.04 -0.03 0.19 -0.15 0.34 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.04 -0.01 0.04 0.05 -0.06 0.02 0.02 0.00 0.02 15 1 -0.23 0.33 -0.07 -0.26 0.36 -0.07 0.00 0.01 0.00 16 1 -0.29 -0.12 -0.36 -0.08 -0.07 -0.12 -0.06 -0.04 -0.10 17 6 -0.01 0.05 0.02 0.04 -0.07 0.01 0.01 -0.03 -0.01 18 1 -0.10 -0.34 -0.27 0.07 0.15 0.14 0.04 0.07 0.08 19 1 0.23 -0.27 0.11 -0.31 0.36 -0.13 -0.01 0.01 -0.01 40 41 42 A A A Frequencies -- 1491.2081 1600.3777 1761.1419 Red. masses -- 9.7036 8.6319 9.9168 Frc consts -- 12.7134 13.0257 18.1222 IR Inten -- 233.3704 50.8344 3.2635 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.41 0.25 0.02 0.46 -0.01 0.00 -0.02 -0.01 2 6 0.00 -0.22 -0.10 0.05 -0.43 0.05 0.04 -0.05 0.03 3 6 0.02 0.02 0.07 -0.02 -0.01 -0.03 -0.15 0.63 0.15 4 6 -0.03 0.01 -0.01 -0.01 -0.03 -0.02 -0.17 0.01 -0.17 5 6 0.21 -0.11 0.22 -0.16 0.22 -0.26 -0.01 -0.01 -0.01 6 6 -0.26 -0.06 -0.51 0.13 -0.21 0.28 0.01 0.00 0.02 7 1 -0.06 0.01 0.09 -0.18 -0.20 -0.21 0.00 0.00 0.03 8 1 -0.07 -0.28 0.12 -0.13 -0.02 -0.12 -0.06 0.12 -0.03 9 1 0.09 -0.15 0.24 0.01 -0.16 -0.07 -0.04 0.02 -0.04 10 1 -0.07 0.00 0.07 -0.13 -0.15 -0.28 -0.01 -0.01 0.00 11 8 -0.09 -0.07 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 12 16 0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 0.02 -0.02 0.04 -0.02 0.03 0.12 -0.05 0.10 15 1 0.00 -0.03 0.01 0.00 0.02 0.02 0.06 0.02 0.07 16 1 0.02 0.03 0.03 0.01 -0.04 -0.03 0.03 -0.08 -0.01 17 6 -0.01 -0.01 -0.02 -0.02 0.06 0.01 0.13 -0.49 -0.11 18 1 0.01 0.07 0.01 -0.05 0.00 -0.04 0.19 -0.14 0.14 19 1 0.01 -0.05 0.01 0.03 0.00 0.03 -0.11 -0.15 -0.19 43 44 45 A A A Frequencies -- 1767.6613 2723.0476 2728.1347 Red. masses -- 9.8023 1.0945 1.0950 Frc consts -- 18.0458 4.7818 4.8015 IR Inten -- 3.6544 37.0024 40.8683 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 3 6 -0.10 0.20 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.48 -0.24 0.38 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.03 0.06 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 -0.03 8 1 -0.03 0.01 -0.03 -0.01 -0.01 -0.02 0.06 0.07 0.08 9 1 0.07 -0.09 0.03 -0.04 -0.08 -0.13 0.00 0.00 0.00 10 1 0.01 0.02 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.39 0.18 -0.31 0.00 -0.08 -0.04 0.00 -0.01 0.00 15 1 -0.11 -0.17 -0.20 0.30 0.32 0.48 0.03 0.04 0.05 16 1 -0.09 0.27 0.03 -0.31 0.65 0.02 -0.03 0.07 0.00 17 6 0.05 -0.17 -0.03 -0.01 0.00 -0.01 0.06 0.00 0.06 18 1 0.07 -0.05 0.05 0.05 -0.04 0.04 -0.50 0.40 -0.33 19 1 -0.07 -0.02 -0.08 0.03 0.04 0.05 -0.26 -0.40 -0.47 46 47 48 A A A Frequencies -- 2736.0950 2743.3527 2753.0299 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7334 4.7445 4.7933 IR Inten -- 96.2422 23.7626 127.2354 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.03 -0.04 -0.02 0.01 -0.03 2 6 0.00 0.00 -0.01 0.02 0.03 0.02 -0.03 -0.03 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 7 1 -0.02 0.02 -0.02 0.39 -0.37 0.61 0.25 -0.25 0.40 8 1 0.05 0.06 0.07 -0.28 -0.30 -0.36 0.41 0.44 0.53 9 1 0.26 0.49 0.80 0.03 0.05 0.09 -0.01 -0.02 -0.03 10 1 0.01 -0.14 0.00 -0.01 0.10 0.00 -0.01 0.23 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.06 0.12 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 17 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 18 1 0.01 -0.01 0.01 -0.05 0.04 -0.03 0.07 -0.06 0.05 19 1 0.01 0.01 0.02 -0.02 -0.04 -0.04 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0363 2779.5174 2788.2626 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3783 220.5459 122.7133 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 -0.10 0.10 -0.16 -0.01 0.01 -0.01 -0.02 0.02 -0.04 8 1 -0.05 -0.06 -0.07 0.00 0.00 0.00 -0.03 -0.04 -0.05 9 1 0.04 0.07 0.11 0.01 0.02 0.03 0.01 0.02 0.03 10 1 -0.05 0.94 -0.03 -0.01 0.13 0.00 0.00 0.08 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.00 0.01 -0.04 0.02 -0.04 -0.02 0.01 -0.02 15 1 -0.05 -0.07 -0.09 0.28 0.35 0.47 0.14 0.18 0.24 16 1 -0.04 0.11 0.01 0.23 -0.54 -0.04 0.12 -0.28 -0.02 17 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.05 0.01 18 1 -0.02 0.02 -0.01 -0.22 0.16 -0.16 0.42 -0.30 0.30 19 1 0.01 0.01 0.01 0.15 0.18 0.24 -0.28 -0.35 -0.47 ------------------- - 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 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1392.930571638.243551927.40499 X 0.99029 -0.11561 0.07721 Y 0.11410 0.99319 0.02373 Z -0.07943 -0.01469 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06218 0.05287 0.04494 Rotational constants (GHZ): 1.29564 1.10163 0.93636 1 imaginary frequencies ignored. Zero-point vibrational energy 344635.5 (Joules/Mol) 82.36987 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.81 140.45 211.05 260.73 319.63 (Kelvin) 363.79 426.62 471.74 481.93 577.62 615.06 655.08 706.37 791.47 858.66 868.64 1037.30 1121.29 1184.99 1209.63 1231.79 1319.05 1362.74 1366.69 1410.75 1423.54 1479.87 1495.76 1638.23 1649.09 1680.56 1701.61 1789.78 1878.85 1911.92 1934.47 1972.75 2063.18 2145.51 2302.58 2533.89 2543.27 3917.85 3925.17 3936.63 3947.07 3960.99 3986.90 3999.10 4011.68 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151998 Sum of electronic and thermal Free Energies= 0.105054 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.804 38.811 98.802 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.672 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.501 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.316 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.116007D-43 -43.935515 -101.165262 Total V=0 0.276660D+17 16.441946 37.858981 Vib (Bot) 0.180503D-57 -57.743516 -132.959360 Vib (Bot) 1 0.387114D+01 0.587838 1.353548 Vib (Bot) 2 0.210324D+01 0.322890 0.743481 Vib (Bot) 3 0.138361D+01 0.141014 0.324696 Vib (Bot) 4 0.110789D+01 0.044498 0.102461 Vib (Bot) 5 0.889584D+00 -0.050813 -0.117001 Vib (Bot) 6 0.770858D+00 -0.113026 -0.260251 Vib (Bot) 7 0.642616D+00 -0.192048 -0.442208 Vib (Bot) 8 0.570618D+00 -0.243655 -0.561036 Vib (Bot) 9 0.556103D+00 -0.254845 -0.586803 Vib (Bot) 10 0.443482D+00 -0.353124 -0.813098 Vib (Bot) 11 0.408387D+00 -0.388928 -0.895539 Vib (Bot) 12 0.375016D+00 -0.425950 -0.980787 Vib (Bot) 13 0.337439D+00 -0.471804 -1.086370 Vib (Bot) 14 0.285253D+00 -0.544770 -1.254379 Vib (Bot) 15 0.251025D+00 -0.600284 -1.382204 Vib (Bot) 16 0.246374D+00 -0.608405 -1.400905 Vib (V=0) 0.430472D+03 2.633945 6.064883 Vib (V=0) 1 0.440329D+01 0.643778 1.482353 Vib (V=0) 2 0.266186D+01 0.425185 0.979025 Vib (V=0) 3 0.197118D+01 0.294727 0.678633 Vib (V=0) 4 0.171550D+01 0.234390 0.539702 Vib (V=0) 5 0.152047D+01 0.181978 0.419020 Vib (V=0) 6 0.141882D+01 0.151926 0.349822 Vib (V=0) 7 0.131422D+01 0.118668 0.273244 Vib (V=0) 8 0.125869D+01 0.099917 0.230068 Vib (V=0) 9 0.124783D+01 0.096155 0.221406 Vib (V=0) 10 0.116834D+01 0.067569 0.155583 Vib (V=0) 11 0.114559D+01 0.059027 0.135916 Vib (V=0) 12 0.112501D+01 0.051156 0.117792 Vib (V=0) 13 0.110321D+01 0.042659 0.098226 Vib (V=0) 14 0.107565D+01 0.031670 0.072922 Vib (V=0) 15 0.105948D+01 0.025091 0.057774 Vib (V=0) 16 0.105740D+01 0.024241 0.055818 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750735D+06 5.875487 13.528808 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006523 -0.000004952 0.000000831 2 6 0.000000552 0.000010500 -0.000006785 3 6 -0.000003331 0.000001800 0.000001453 4 6 0.000006967 -0.000001698 0.000016020 5 6 -0.000001569 -0.000027471 0.000003744 6 6 -0.000001880 0.000009234 -0.000010251 7 1 -0.000001479 -0.000000053 0.000001799 8 1 0.000002916 0.000000454 -0.000004478 9 1 -0.000003756 0.000007352 0.000002618 10 1 -0.000007303 0.000001990 -0.000003462 11 8 -0.000018586 -0.000020060 -0.000009263 12 16 0.000042701 0.000037903 0.000000186 13 8 -0.000007037 -0.000011370 0.000010207 14 6 0.000000855 -0.000005483 -0.000007424 15 1 -0.000001049 -0.000000496 0.000000290 16 1 0.000000827 0.000001414 0.000000010 17 6 -0.000001078 0.000001254 0.000004424 18 1 -0.000000557 -0.000000139 0.000000082 19 1 -0.000000669 -0.000000179 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042701 RMS 0.000010414 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041921 RMS 0.000007693 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 --- -0.07494 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01960 0.02071 Eigenvalues --- 0.02530 0.02975 0.04213 0.04429 0.04712 Eigenvalues --- 0.05443 0.07219 0.07903 0.08496 0.08532 Eigenvalues --- 0.08610 0.10139 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14735 0.15126 0.16088 Eigenvalues --- 0.18491 0.22372 0.25906 0.26452 0.26828 Eigenvalues --- 0.26897 0.27045 0.27601 0.27924 0.28068 Eigenvalues --- 0.28529 0.36633 0.37091 0.39171 0.44806 Eigenvalues --- 0.50191 0.53858 0.62495 0.75610 0.76646 Eigenvalues --- 0.81666 Eigenvectors required to have negative eigenvalues: R12 R14 D9 D1 R2 1 -0.76459 0.23249 -0.18917 0.18351 -0.16936 D3 R10 R1 D31 D10 1 0.16460 0.16227 0.15555 -0.15023 -0.14115 Angle between quadratic step and forces= 78.08 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067695 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62149 0.00001 0.00000 0.00003 0.00003 2.62153 R2 2.66453 0.00000 0.00000 0.00000 0.00000 2.66454 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.79567 -0.00001 0.00000 0.00001 0.00001 2.79568 R5 2.06064 0.00000 0.00000 -0.00001 -0.00001 2.06064 R6 2.80999 0.00000 0.00000 -0.00002 -0.00002 2.80997 R7 2.53484 0.00000 0.00000 -0.00001 -0.00001 2.53484 R8 2.81132 0.00000 0.00000 0.00001 0.00001 2.81132 R9 2.53219 0.00000 0.00000 0.00001 0.00001 2.53220 R10 2.63219 -0.00002 0.00000 -0.00005 -0.00005 2.63214 R11 2.06306 0.00000 0.00000 -0.00002 -0.00002 2.06304 R12 3.62401 0.00002 0.00000 0.00024 0.00024 3.62425 R13 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R14 2.78072 0.00004 0.00000 0.00007 0.00007 2.78079 R15 2.69536 -0.00001 0.00000 -0.00002 -0.00002 2.69534 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04385 0.00000 0.00000 0.00001 0.00001 2.04385 R18 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R19 2.04098 0.00000 0.00000 0.00000 0.00000 2.04097 A1 2.08931 0.00000 0.00000 -0.00001 -0.00001 2.08930 A2 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A3 2.08355 0.00000 0.00000 0.00001 0.00001 2.08356 A4 2.08810 0.00000 0.00000 -0.00012 -0.00012 2.08798 A5 2.10209 0.00000 0.00000 0.00003 0.00003 2.10212 A6 2.02897 0.00000 0.00000 0.00002 0.00002 2.02899 A7 2.01148 -0.00001 0.00000 -0.00005 -0.00005 2.01144 A8 2.11886 0.00000 0.00000 0.00000 0.00000 2.11887 A9 2.15273 0.00001 0.00000 0.00004 0.00004 2.15277 A10 2.01002 0.00001 0.00000 0.00005 0.00005 2.01007 A11 2.16628 0.00000 0.00000 0.00001 0.00001 2.16630 A12 2.10681 -0.00001 0.00000 -0.00006 -0.00006 2.10675 A13 2.08644 0.00000 0.00000 0.00003 0.00003 2.08647 A14 2.04586 -0.00001 0.00000 -0.00007 -0.00007 2.04579 A15 1.63252 0.00000 0.00000 -0.00017 -0.00017 1.63235 A16 2.11128 0.00001 0.00000 0.00007 0.00007 2.11134 A17 1.67342 0.00001 0.00000 -0.00002 -0.00002 1.67339 A18 1.66831 0.00000 0.00000 0.00009 0.00009 1.66841 A19 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A20 2.10170 0.00001 0.00000 0.00005 0.00005 2.10176 A21 2.11121 -0.00001 0.00000 -0.00004 -0.00004 2.11117 A22 2.09578 0.00003 0.00000 0.00005 0.00005 2.09583 A23 2.28101 0.00002 0.00000 0.00008 0.00008 2.28108 A24 2.15560 0.00000 0.00000 0.00001 0.00001 2.15561 A25 2.15402 0.00000 0.00000 -0.00001 -0.00001 2.15400 A26 1.97356 0.00000 0.00000 0.00000 0.00000 1.97357 A27 2.15883 0.00000 0.00000 -0.00001 -0.00001 2.15883 A28 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A29 1.97237 0.00000 0.00000 0.00001 0.00001 1.97238 D1 0.49129 0.00000 0.00000 0.00027 0.00027 0.49156 D2 -3.04101 0.00000 0.00000 0.00006 0.00006 -3.04095 D3 -2.77973 0.00000 0.00000 0.00028 0.00028 -2.77944 D4 -0.02884 0.00000 0.00000 0.00007 0.00007 -0.02877 D5 0.02221 0.00000 0.00000 0.00012 0.00012 0.02233 D6 3.00264 0.00000 0.00000 0.00020 0.00020 3.00284 D7 -2.99142 0.00000 0.00000 0.00011 0.00011 -2.99131 D8 -0.01099 0.00000 0.00000 0.00019 0.00019 -0.01080 D9 -0.47546 0.00000 0.00000 -0.00079 -0.00079 -0.47625 D10 2.65057 0.00000 0.00000 -0.00094 -0.00094 2.64963 D11 3.04094 0.00000 0.00000 -0.00059 -0.00059 3.04035 D12 -0.11621 0.00000 0.00000 -0.00075 -0.00075 -0.11695 D13 -0.01384 0.00000 0.00000 0.00090 0.00090 -0.01294 D14 3.11496 0.00000 0.00000 0.00106 0.00106 3.11602 D15 -3.13953 0.00000 0.00000 0.00106 0.00106 -3.13848 D16 -0.01074 0.00000 0.00000 0.00122 0.00122 -0.00952 D17 -3.13223 0.00000 0.00000 0.00015 0.00015 -3.13208 D18 0.01973 0.00000 0.00000 0.00012 0.00012 0.01985 D19 -0.00748 0.00000 0.00000 -0.00002 -0.00002 -0.00750 D20 -3.13870 0.00000 0.00000 -0.00005 -0.00005 -3.13875 D21 0.51250 0.00000 0.00000 -0.00055 -0.00055 0.51195 D22 -2.92466 0.00000 0.00000 -0.00044 -0.00044 -2.92510 D23 -1.21191 0.00000 0.00000 -0.00043 -0.00043 -1.21234 D24 -2.61677 0.00000 0.00000 -0.00071 -0.00071 -2.61748 D25 0.22925 0.00000 0.00000 -0.00060 -0.00060 0.22865 D26 1.94201 0.00000 0.00000 -0.00059 -0.00059 1.94142 D27 3.13335 0.00000 0.00000 0.00001 0.00001 3.13336 D28 -0.00614 0.00000 0.00000 0.00002 0.00002 -0.00612 D29 -0.02171 0.00000 0.00000 0.00019 0.00019 -0.02153 D30 3.12198 0.00000 0.00000 0.00019 0.00019 3.12218 D31 -0.53184 0.00000 0.00000 0.00002 0.00002 -0.53181 D32 2.77184 0.00000 0.00000 -0.00006 -0.00006 2.77177 D33 2.91664 0.00000 0.00000 -0.00007 -0.00007 2.91657 D34 -0.06287 0.00000 0.00000 -0.00016 -0.00016 -0.06303 D35 1.16898 0.00000 0.00000 -0.00018 -0.00018 1.16880 D36 -1.81053 0.00000 0.00000 -0.00027 -0.00027 -1.81080 D37 0.97776 0.00000 0.00000 -0.00026 -0.00026 0.97750 D38 -1.12011 0.00000 0.00000 -0.00026 -0.00026 -1.12037 D39 3.03389 0.00000 0.00000 -0.00034 -0.00034 3.03355 D40 -1.84560 0.00002 0.00000 0.00065 0.00065 -1.84495 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 14:58:44 2018.