Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1084. 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 14-Feb-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylel ene-SO2_endo_postfrozen_TS_opt.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-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; --------------------------------------- WLT_xylelene-SO2_endo_postfrozen_TS_opt --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.59644 -0.73192 1.59075 C -0.53106 -0.377 0.89596 C -0.72241 0.9735 0.38163 C 0.22457 1.94819 0.59387 H -1.36928 -2.39346 0.91026 H 0.78471 -1.75444 1.88371 C -1.51577 -1.38842 0.51691 C -1.85363 1.22149 -0.50151 H 0.91632 1.93685 1.43079 C -2.74249 0.24658 -0.80948 C -2.56677 -1.09051 -0.28339 H -1.96285 2.23189 -0.89626 H -3.59777 0.43228 -1.45479 H -3.30508 -1.84379 -0.55798 S 2.07046 -0.28713 -0.31363 O 1.75938 1.13195 -0.36658 O 1.82244 -1.34349 -1.23227 H 0.20675 2.89028 0.05745 H 1.21206 -0.02465 2.12731 Add virtual bond connecting atoms O16 and C4 Dist= 3.75D+00. Add virtual bond connecting atoms O16 and H9 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3711 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0802 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0803 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4577 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4616 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3754 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4564 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0859 calculate D2E/DX2 analytically ! ! R9 R(4,16) 1.986 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.0842 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0892 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3542 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.3548 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0903 calculate D2E/DX2 analytically ! ! R15 R(9,16) 2.1422 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.4476 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0874 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0899 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4537 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4217 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.7217 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 123.4222 calculate D2E/DX2 analytically ! ! A3 A(6,1,19) 112.6875 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.7726 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 120.4174 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 117.4613 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.7762 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 118.2718 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 120.5094 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 123.3763 calculate D2E/DX2 analytically ! ! A11 A(3,4,16) 99.5669 calculate D2E/DX2 analytically ! ! A12 A(3,4,18) 121.8754 calculate D2E/DX2 analytically ! ! A13 A(9,4,18) 113.6321 calculate D2E/DX2 analytically ! ! A14 A(16,4,18) 97.5013 calculate D2E/DX2 analytically ! ! A15 A(2,7,5) 117.0184 calculate D2E/DX2 analytically ! ! A16 A(2,7,11) 121.5947 calculate D2E/DX2 analytically ! ! A17 A(5,7,11) 121.3864 calculate D2E/DX2 analytically ! ! A18 A(3,8,10) 121.6639 calculate D2E/DX2 analytically ! ! A19 A(3,8,12) 117.0758 calculate D2E/DX2 analytically ! ! A20 A(10,8,12) 121.256 calculate D2E/DX2 analytically ! ! A21 A(8,10,11) 120.1607 calculate D2E/DX2 analytically ! ! A22 A(8,10,13) 121.8755 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 117.9629 calculate D2E/DX2 analytically ! ! A24 A(7,11,10) 120.8101 calculate D2E/DX2 analytically ! ! A25 A(7,11,14) 121.5056 calculate D2E/DX2 analytically ! ! A26 A(10,11,14) 117.6838 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 131.639 calculate D2E/DX2 analytically ! ! A28 A(4,16,15) 123.2947 calculate D2E/DX2 analytically ! ! A29 A(9,16,15) 114.8613 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -173.6333 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -0.5864 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 24.3376 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,7) -162.6156 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -0.8192 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) 171.5845 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,4) -174.0627 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,8) -1.659 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,5) 7.0325 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,11) -173.2043 calculate D2E/DX2 analytically ! ! D11 D(3,2,7,5) -179.628 calculate D2E/DX2 analytically ! ! D12 D(3,2,7,11) 0.1353 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,9) -25.6547 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,16) 62.0869 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,18) 167.1991 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,9) 162.1116 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,16) -110.1468 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,18) -5.0346 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,10) 2.3498 calculate D2E/DX2 analytically ! ! D20 D(2,3,8,12) -178.3937 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,10) 174.7745 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,12) -5.969 calculate D2E/DX2 analytically ! ! D23 D(3,4,16,15) -40.1478 calculate D2E/DX2 analytically ! ! D24 D(18,4,16,15) -164.3654 calculate D2E/DX2 analytically ! ! D25 D(2,7,11,10) 0.8321 calculate D2E/DX2 analytically ! ! D26 D(2,7,11,14) -179.4512 calculate D2E/DX2 analytically ! ! D27 D(5,7,11,10) -179.415 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,14) 0.3018 calculate D2E/DX2 analytically ! ! D29 D(3,8,10,11) -1.4267 calculate D2E/DX2 analytically ! ! D30 D(3,8,10,13) 178.9335 calculate D2E/DX2 analytically ! ! D31 D(12,8,10,11) 179.3476 calculate D2E/DX2 analytically ! ! D32 D(12,8,10,13) -0.2921 calculate D2E/DX2 analytically ! ! D33 D(8,10,11,7) -0.1966 calculate D2E/DX2 analytically ! ! D34 D(8,10,11,14) -179.9239 calculate D2E/DX2 analytically ! ! D35 D(13,10,11,7) 179.457 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) -0.2703 calculate D2E/DX2 analytically ! ! D37 D(17,15,16,4) 100.9159 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,9) 134.2664 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.596435 -0.731919 1.590751 2 6 0 -0.531059 -0.376997 0.895958 3 6 0 -0.722412 0.973503 0.381625 4 6 0 0.224566 1.948193 0.593868 5 1 0 -1.369282 -2.393455 0.910260 6 1 0 0.784709 -1.754442 1.883707 7 6 0 -1.515765 -1.388419 0.516913 8 6 0 -1.853629 1.221485 -0.501507 9 1 0 0.916324 1.936845 1.430794 10 6 0 -2.742494 0.246583 -0.809484 11 6 0 -2.566768 -1.090512 -0.283391 12 1 0 -1.962851 2.231885 -0.896264 13 1 0 -3.597766 0.432280 -1.454785 14 1 0 -3.305075 -1.843789 -0.557979 15 16 0 2.070458 -0.287133 -0.313631 16 8 0 1.759377 1.131953 -0.366577 17 8 0 1.822444 -1.343494 -1.232272 18 1 0 0.206750 2.890284 0.057453 19 1 0 1.212056 -0.024652 2.127306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371113 0.000000 3 C 2.471802 1.457740 0.000000 4 C 2.883585 2.463480 1.375440 0.000000 5 H 2.662295 2.183787 3.469049 4.635770 0.000000 6 H 1.080196 2.145751 3.459675 3.960676 2.448594 7 C 2.458762 1.461607 2.495273 3.763994 1.089163 8 C 3.767777 2.501448 1.456389 2.459033 3.910942 9 H 2.692623 2.781157 2.171230 1.085865 4.924068 10 C 4.226942 2.861438 2.455175 3.697069 3.437009 11 C 3.694164 2.458471 2.846762 4.218395 2.134581 12 H 4.638892 3.473954 2.180645 2.661911 5.000962 13 H 5.312435 3.947862 3.454415 4.594039 4.306316 14 H 4.590760 3.458407 3.935751 5.307000 2.491014 15 S 2.448928 2.870378 3.142086 3.037689 4.215010 16 O 2.942378 3.019441 2.596958 1.986038 4.883372 17 O 3.137926 3.316995 3.801241 4.089402 3.984969 18 H 3.952621 3.452909 2.154641 1.084248 5.579342 19 H 1.080327 2.163057 2.790319 2.686761 3.708872 6 7 8 9 10 6 H 0.000000 7 C 2.700792 0.000000 8 C 4.637479 2.821866 0.000000 9 H 3.721297 4.219907 3.452270 0.000000 10 C 4.868115 2.436683 1.354756 4.611158 0.000000 11 C 4.045926 1.354194 2.429295 4.922931 1.447576 12 H 5.582842 3.911976 1.090262 3.713744 2.134666 13 H 5.927341 3.396655 2.138597 5.564826 1.087376 14 H 4.764047 2.136442 3.392018 6.005716 2.179313 15 S 2.938442 3.842347 4.208288 3.053051 4.867775 16 O 3.787484 4.226037 3.616633 2.142226 4.609435 17 O 3.309849 3.768993 4.541657 4.321296 4.852397 18 H 5.024213 4.635241 2.709703 1.816207 4.054476 19 H 1.798371 3.448802 4.226339 2.102393 4.933231 11 12 13 14 15 11 C 0.000000 12 H 3.432004 0.000000 13 H 2.180371 2.494689 0.000000 14 H 1.089918 4.304314 2.463822 0.000000 15 S 4.706400 4.790876 5.826538 5.601717 0.000000 16 O 4.864340 3.917321 5.511145 5.877104 1.453747 17 O 4.497728 5.217729 5.708026 5.195808 1.421728 18 H 4.863673 2.459722 4.775248 5.926476 3.702309 19 H 4.607280 4.930920 6.014528 5.560979 2.600754 16 17 18 19 16 O 0.000000 17 O 2.623212 0.000000 18 H 2.383732 4.711553 0.000000 19 H 2.802989 3.660421 3.713729 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 0.596435 -0.731919 1.590751 2 6 0 -0.531059 -0.376997 0.895958 3 6 0 -0.722412 0.973503 0.381625 4 6 0 0.224566 1.948193 0.593868 5 1 0 -1.369282 -2.393455 0.910260 6 1 0 0.784709 -1.754442 1.883707 7 6 0 -1.515765 -1.388419 0.516913 8 6 0 -1.853629 1.221485 -0.501507 9 1 0 0.916324 1.936845 1.430794 10 6 0 -2.742494 0.246583 -0.809484 11 6 0 -2.566768 -1.090512 -0.283391 12 1 0 -1.962851 2.231885 -0.896264 13 1 0 -3.597766 0.432280 -1.454785 14 1 0 -3.305075 -1.843789 -0.557979 15 16 0 2.070458 -0.287133 -0.313631 16 8 0 1.759377 1.131953 -0.366577 17 8 0 1.822444 -1.343494 -1.232272 18 1 0 0.206750 2.890284 0.057453 19 1 0 1.212056 -0.024652 2.127306 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6452164 0.8027098 0.6940203 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 340.9314445442 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) = -0.447450225357E-02 A.U. after 22 cycles NFock= 21 Conv=0.77D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=9.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=5.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.54D-05 Max=7.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.08D-05 Max=3.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.83D-06 Max=1.17D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.31D-06 Max=2.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.31D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.78D-08 Max=2.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.17D-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 -- -1.17137 -1.09861 -1.08587 -1.01250 -0.98592 Alpha occ. eigenvalues -- -0.89978 -0.84297 -0.77043 -0.75065 -0.71329 Alpha occ. eigenvalues -- -0.63026 -0.60822 -0.58827 -0.56911 -0.54699 Alpha occ. eigenvalues -- -0.53666 -0.52370 -0.51754 -0.50911 -0.49337 Alpha occ. eigenvalues -- -0.47820 -0.45301 -0.44528 -0.43155 -0.42789 Alpha occ. eigenvalues -- -0.39601 -0.37441 -0.34405 -0.30685 Alpha virt. eigenvalues -- -0.02868 -0.01569 0.01807 0.03438 0.04612 Alpha virt. eigenvalues -- 0.09533 0.10329 0.14519 0.14706 0.16377 Alpha virt. eigenvalues -- 0.17340 0.18572 0.19052 0.19673 0.20926 Alpha virt. eigenvalues -- 0.21115 0.21313 0.21696 0.21828 0.22662 Alpha virt. eigenvalues -- 0.22890 0.23025 0.23793 0.27982 0.28965 Alpha virt. eigenvalues -- 0.29484 0.30161 0.33121 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.532546 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.805626 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.171426 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.074851 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.840141 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829154 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.244680 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.071287 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853810 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.216545 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.059898 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859206 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847455 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859090 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.825698 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.623377 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.599358 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854370 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.831483 Mulliken charges: 1 1 C -0.532546 2 C 0.194374 3 C -0.171426 4 C -0.074851 5 H 0.159859 6 H 0.170846 7 C -0.244680 8 C -0.071287 9 H 0.146190 10 C -0.216545 11 C -0.059898 12 H 0.140794 13 H 0.152545 14 H 0.140910 15 S 1.174302 16 O -0.623377 17 O -0.599358 18 H 0.145630 19 H 0.168517 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.193183 2 C 0.194374 3 C -0.171426 4 C 0.216969 7 C -0.084821 8 C 0.069507 10 C -0.064000 11 C 0.081011 15 S 1.174302 16 O -0.623377 17 O -0.599358 APT charges: 1 1 C -0.532546 2 C 0.194374 3 C -0.171426 4 C -0.074851 5 H 0.159859 6 H 0.170846 7 C -0.244680 8 C -0.071287 9 H 0.146190 10 C -0.216545 11 C -0.059898 12 H 0.140794 13 H 0.152545 14 H 0.140910 15 S 1.174302 16 O -0.623377 17 O -0.599358 18 H 0.145630 19 H 0.168517 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.193183 2 C 0.194374 3 C -0.171426 4 C 0.216969 7 C -0.084821 8 C 0.069507 10 C -0.064000 11 C 0.081011 15 S 1.174302 16 O -0.623377 17 O -0.599358 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1741 Y= 1.4843 Z= 2.1303 Tot= 2.6023 N-N= 3.409314445442D+02 E-N=-6.104456988850D+02 KE=-3.440234303611D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.037 4.472 121.774 18.868 2.479 54.837 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 0.003593368 0.001098447 -0.004727729 2 6 0.000033615 -0.000014294 0.000006457 3 6 0.000041662 0.000032753 -0.000001474 4 6 -0.001345305 0.000612390 0.000821978 5 1 0.000011351 0.000002174 0.000006025 6 1 0.000005921 0.000007696 -0.000004352 7 6 -0.000002262 0.000003064 -0.000002765 8 6 -0.000016012 -0.000012373 -0.000000633 9 1 0.000017371 0.000017833 -0.000000207 10 6 -0.000008971 0.000043442 -0.000013861 11 6 0.000004051 -0.000038265 0.000019036 12 1 0.000007621 0.000010261 -0.000000308 13 1 -0.000003484 -0.000007706 -0.000003019 14 1 -0.000005176 0.000004259 -0.000004733 15 16 -0.003630953 -0.001133688 0.004726569 16 8 0.001295836 -0.000649507 -0.000826194 17 8 -0.000009546 0.000002993 -0.000008510 18 1 0.000007383 0.000008703 -0.000001216 19 1 0.000003529 0.000011819 0.000014935 ------------------------------------------------------------------- Cartesian Forces: Max 0.004727729 RMS 0.001176782 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013116071 RMS 0.002954379 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07909 0.00672 0.00815 0.00889 0.01106 Eigenvalues --- 0.01633 0.01693 0.01965 0.02232 0.02304 Eigenvalues --- 0.02393 0.02589 0.02854 0.03033 0.03298 Eigenvalues --- 0.03709 0.06239 0.07378 0.07721 0.08507 Eigenvalues --- 0.09255 0.10297 0.10752 0.10943 0.11161 Eigenvalues --- 0.11229 0.13503 0.14820 0.14909 0.16459 Eigenvalues --- 0.18133 0.19092 0.24072 0.26266 0.26305 Eigenvalues --- 0.26821 0.27159 0.27472 0.27929 0.28068 Eigenvalues --- 0.28671 0.40258 0.41047 0.42423 0.45490 Eigenvalues --- 0.48429 0.55615 0.63981 0.66970 0.70430 Eigenvalues --- 0.77757 Eigenvectors required to have negative eigenvalues: R9 D3 D13 D16 D4 1 0.63724 -0.29444 0.28194 0.23141 -0.22128 R19 R15 R1 A27 A11 1 -0.20322 0.16255 -0.15720 0.13862 0.13521 RFO step: Lambda0=1.608125239D-03 Lambda=-3.58175974D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05682674 RMS(Int)= 0.00364667 Iteration 2 RMS(Cart)= 0.00889692 RMS(Int)= 0.00040222 Iteration 3 RMS(Cart)= 0.00005235 RMS(Int)= 0.00040151 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00040151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59103 0.00028 0.00000 0.00434 0.00434 2.59537 R2 2.04127 -0.00001 0.00000 0.00420 0.00420 2.04548 R3 2.04152 0.00002 0.00000 0.00639 0.00639 2.04792 R4 2.75473 -0.00285 0.00000 0.00692 0.00692 2.76165 R5 2.76204 -0.00027 0.00000 -0.00091 -0.00091 2.76113 R6 2.59920 -0.00261 0.00000 -0.01698 -0.01698 2.58223 R7 2.75218 -0.00034 0.00000 0.00801 0.00801 2.76019 R8 2.05199 -0.00025 0.00000 -0.00376 -0.00347 2.04852 R9 3.75307 -0.00233 0.00000 0.23554 0.23552 3.98858 R10 2.04893 0.00001 0.00000 -0.00290 -0.00290 2.04604 R11 2.05822 0.00000 0.00000 0.00091 0.00091 2.05913 R12 2.55906 0.00037 0.00000 -0.00100 -0.00100 2.55806 R13 2.56012 0.00030 0.00000 -0.00309 -0.00309 2.55703 R14 2.06030 0.00001 0.00000 0.00024 0.00024 2.06053 R15 4.04822 -0.00045 0.00000 0.03552 0.03540 4.08362 R16 2.73552 0.00068 0.00000 0.00290 0.00290 2.73842 R17 2.05484 0.00000 0.00000 0.00097 0.00097 2.05581 R18 2.05965 0.00000 0.00000 0.00036 0.00036 2.06001 R19 2.74718 0.00050 0.00000 -0.00725 -0.00725 2.73993 R20 2.68668 0.00000 0.00000 0.00743 0.00743 2.69411 A1 2.12444 0.00001 0.00000 -0.00459 -0.00511 2.11933 A2 2.15412 -0.00001 0.00000 -0.00892 -0.00944 2.14468 A3 1.96677 0.00000 0.00000 -0.00185 -0.00240 1.96437 A4 2.12533 -0.00364 0.00000 -0.00244 -0.00246 2.12288 A5 2.10168 0.00284 0.00000 -0.00018 -0.00019 2.10149 A6 2.05009 0.00059 0.00000 0.00178 0.00177 2.05186 A7 2.10794 -0.00685 0.00000 0.00543 0.00543 2.11337 A8 2.06423 0.00114 0.00000 -0.00436 -0.00436 2.05987 A9 2.10329 0.00552 0.00000 -0.00058 -0.00059 2.10270 A10 2.15332 0.00160 0.00000 0.01569 0.01362 2.16694 A11 1.73777 -0.01312 0.00000 -0.04135 -0.04109 1.69668 A12 2.12713 0.00093 0.00000 0.00719 0.00631 2.13343 A13 1.98325 -0.00184 0.00000 -0.00432 -0.00586 1.97740 A14 1.70172 0.01001 0.00000 0.04259 0.04279 1.74450 A15 2.04236 0.00039 0.00000 -0.00024 -0.00024 2.04211 A16 2.12223 -0.00081 0.00000 0.00055 0.00055 2.12278 A17 2.11859 0.00042 0.00000 -0.00030 -0.00030 2.11830 A18 2.12344 -0.00102 0.00000 0.00079 0.00079 2.12422 A19 2.04336 0.00050 0.00000 -0.00274 -0.00274 2.04061 A20 2.11632 0.00052 0.00000 0.00197 0.00197 2.11829 A21 2.09720 -0.00001 0.00000 0.00134 0.00134 2.09854 A22 2.12713 0.00001 0.00000 0.00041 0.00041 2.12754 A23 2.05884 -0.00001 0.00000 -0.00176 -0.00176 2.05708 A24 2.10853 0.00006 0.00000 0.00002 0.00002 2.10855 A25 2.12067 -0.00002 0.00000 0.00066 0.00066 2.12133 A26 2.05397 -0.00004 0.00000 -0.00069 -0.00069 2.05328 A27 2.29753 -0.00003 0.00000 -0.01748 -0.01748 2.28006 A28 2.15190 -0.00990 0.00000 -0.03159 -0.03265 2.11925 A29 2.00471 -0.00715 0.00000 -0.01571 -0.01430 1.99041 D1 -3.03047 0.00101 0.00000 -0.02151 -0.02144 -3.05191 D2 -0.01023 -0.00101 0.00000 -0.02977 -0.02968 -0.03992 D3 0.42477 0.00102 0.00000 0.04083 0.04074 0.46552 D4 -2.83818 -0.00100 0.00000 0.03257 0.03250 -2.80568 D5 -0.01430 -0.00211 0.00000 -0.00786 -0.00786 -0.02216 D6 2.99471 -0.00334 0.00000 -0.00375 -0.00375 2.99096 D7 -3.03797 -0.00031 0.00000 0.00028 0.00028 -3.03769 D8 -0.02895 -0.00154 0.00000 0.00439 0.00439 -0.02457 D9 0.12274 0.00203 0.00000 0.00329 0.00329 0.12603 D10 -3.02298 0.00262 0.00000 0.00557 0.00557 -3.01742 D11 -3.13510 -0.00020 0.00000 -0.00491 -0.00491 -3.14001 D12 0.00236 0.00039 0.00000 -0.00262 -0.00263 -0.00027 D13 -0.44776 -0.00133 0.00000 0.07658 0.07662 -0.37114 D14 1.08362 -0.00860 0.00000 -0.05459 -0.05454 1.02908 D15 2.91817 -0.00506 0.00000 -0.02841 -0.02849 2.88968 D16 2.82938 0.00028 0.00000 0.07265 0.07268 2.90206 D17 -1.92242 -0.00699 0.00000 -0.05852 -0.05848 -1.98091 D18 -0.08787 -0.00344 0.00000 -0.03234 -0.03243 -0.12030 D19 0.04101 0.00171 0.00000 -0.00386 -0.00385 0.03716 D20 -3.11356 0.00111 0.00000 -0.00221 -0.00220 -3.11576 D21 3.05039 -0.00049 0.00000 0.00072 0.00071 3.05110 D22 -0.10418 -0.00109 0.00000 0.00237 0.00236 -0.10182 D23 -0.70071 0.00024 0.00000 0.00511 0.00397 -0.69674 D24 -2.86872 -0.00008 0.00000 -0.00362 -0.00301 -2.87173 D25 0.01452 0.00065 0.00000 0.00016 0.00016 0.01468 D26 -3.13201 -0.00013 0.00000 -0.00044 -0.00044 -3.13246 D27 -3.13138 0.00126 0.00000 0.00254 0.00254 -3.12884 D28 0.00527 0.00048 0.00000 0.00194 0.00194 0.00720 D29 -0.02490 -0.00067 0.00000 0.00125 0.00125 -0.02365 D30 3.12298 -0.00055 0.00000 0.00249 0.00249 3.12547 D31 3.13021 -0.00005 0.00000 -0.00043 -0.00043 3.12977 D32 -0.00510 0.00007 0.00000 0.00080 0.00080 -0.00430 D33 -0.00343 -0.00051 0.00000 0.00060 0.00060 -0.00283 D34 -3.14027 0.00024 0.00000 0.00117 0.00118 -3.13909 D35 3.13211 -0.00063 0.00000 -0.00058 -0.00058 3.13153 D36 -0.00472 0.00012 0.00000 -0.00001 0.00000 -0.00472 D37 1.76132 0.00095 0.00000 0.02205 0.02262 1.78394 D38 2.34339 -0.00096 0.00000 0.00406 0.00349 2.34688 Item Value Threshold Converged? Maximum Force 0.013116 0.000450 NO RMS Force 0.002954 0.000300 NO Maximum Displacement 0.190344 0.001800 NO RMS Displacement 0.057585 0.001200 NO Predicted change in Energy=-1.091140D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626359 -0.708351 1.549674 2 6 0 -0.518094 -0.359638 0.875228 3 6 0 -0.735690 1.000479 0.386939 4 6 0 0.185614 1.985206 0.607645 5 1 0 -1.315855 -2.392163 0.853710 6 1 0 0.821541 -1.733271 1.837900 7 6 0 -1.486012 -1.381620 0.483338 8 6 0 -1.883996 1.241818 -0.482880 9 1 0 0.932574 1.954978 1.392668 10 6 0 -2.754582 0.256121 -0.801338 11 6 0 -2.548546 -1.088764 -0.302583 12 1 0 -2.015170 2.257653 -0.856800 13 1 0 -3.619032 0.435805 -1.436901 14 1 0 -3.274492 -1.850540 -0.587250 15 16 0 2.047594 -0.374466 -0.236865 16 8 0 1.810289 1.050353 -0.362612 17 8 0 1.775756 -1.444220 -1.139216 18 1 0 0.164511 2.926278 0.072659 19 1 0 1.213249 0.002542 2.119428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373409 0.000000 3 C 2.475324 1.461401 0.000000 4 C 2.887373 2.462742 1.366455 0.000000 5 H 2.663041 2.183585 3.473396 4.634254 0.000000 6 H 1.082420 2.146678 3.464628 3.967997 2.443610 7 C 2.460179 1.461127 2.499334 3.761024 1.089644 8 C 3.773105 2.504957 1.460629 2.454619 3.913447 9 H 2.685468 2.780222 2.169255 1.084031 4.923774 10 C 4.229448 2.862152 2.458047 3.690491 3.438389 11 C 3.695347 2.457966 2.850758 4.213482 2.134335 12 H 4.643918 3.477265 2.182760 2.657495 5.003566 13 H 5.315268 3.948986 3.458166 4.588697 4.306846 14 H 4.592133 3.458231 3.939907 5.302174 2.491180 15 S 2.307187 2.796378 3.166430 3.122214 4.071025 16 O 2.855095 2.990266 2.654491 2.110668 4.806572 17 O 3.015418 3.239760 3.822703 4.164257 3.798474 18 H 3.950368 3.450698 2.148916 1.082716 5.575602 19 H 1.083710 2.162581 2.792089 2.696753 3.705810 6 7 8 9 10 6 H 0.000000 7 C 2.698759 0.000000 8 C 4.642963 2.823897 0.000000 9 H 3.716685 4.220111 3.458229 0.000000 10 C 4.869488 2.437592 1.353120 4.614640 0.000000 11 C 4.044074 1.353666 2.430174 4.925082 1.449111 12 H 5.588901 3.914114 1.090387 3.720338 2.134465 13 H 5.928566 3.397076 2.137794 5.570590 1.087888 14 H 4.761574 2.136517 3.392204 6.008448 2.180403 15 S 2.766624 3.744253 4.257969 3.053679 4.876184 16 O 3.683536 4.182789 3.701198 2.160957 4.654174 17 O 3.139633 3.643587 4.586868 4.321566 4.850699 18 H 5.025850 4.631509 2.709689 1.809908 4.051508 19 H 1.801595 3.446550 4.230927 2.102134 4.933443 11 12 13 14 15 11 C 0.000000 12 H 3.433679 0.000000 13 H 2.181039 2.495600 0.000000 14 H 1.090109 4.305322 2.463329 0.000000 15 S 4.651778 4.880412 5.848699 5.534091 0.000000 16 O 4.855807 4.041773 5.568598 5.858382 1.449908 17 O 4.418810 5.306104 5.720738 5.096544 1.425660 18 H 4.860252 2.462106 4.774560 5.922855 3.812705 19 H 4.605235 4.936208 6.015491 5.558763 2.527921 16 17 18 19 16 O 0.000000 17 O 2.612891 0.000000 18 H 2.533207 4.813107 0.000000 19 H 2.759509 3.609473 3.719858 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 0.691989 -0.606592 1.540060 2 6 0 -0.480646 -0.328809 0.881262 3 6 0 -0.765464 1.003314 0.352095 4 6 0 0.118683 2.032001 0.517286 5 1 0 -1.193333 -2.391738 0.947942 6 1 0 0.936026 -1.611940 1.858423 7 6 0 -1.413593 -1.402606 0.547405 8 6 0 -1.941800 1.166869 -0.498152 9 1 0 0.883450 2.059877 1.285060 10 6 0 -2.777409 0.135857 -0.762172 11 6 0 -2.504541 -1.181161 -0.222795 12 1 0 -2.123419 2.162753 -0.903334 13 1 0 -3.662451 0.257663 -1.382950 14 1 0 -3.204250 -1.981482 -0.464106 15 16 0 2.058184 -0.277785 -0.289833 16 8 0 1.759010 1.130858 -0.458515 17 8 0 1.811232 -1.388748 -1.148485 18 1 0 0.046561 2.952079 -0.048866 19 1 0 1.261227 0.147237 2.071226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6579334 0.8151233 0.6906739 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 341.2950254239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999600 0.023604 -0.006667 -0.014052 Ang= 3.24 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) = -0.534465128453E-02 A.U. after 16 cycles NFock= 15 Conv=0.68D-08 -V/T= 0.9998 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 0.001259442 -0.000378702 0.000135034 2 6 -0.002034650 0.000581287 -0.000432284 3 6 -0.001394771 -0.001736583 -0.000393174 4 6 0.001688124 0.000515701 -0.000504512 5 1 0.000006031 -0.000013714 -0.000023915 6 1 -0.000425268 -0.000333266 0.000727680 7 6 0.000371983 0.000220364 0.000345994 8 6 0.000376996 0.000164930 0.000457452 9 1 -0.000047415 0.000012782 0.000384709 10 6 -0.000160835 -0.000435072 0.000008036 11 6 -0.000216408 0.000313424 -0.000246775 12 1 -0.000004110 -0.000004958 0.000000973 13 1 0.000018615 -0.000001669 -0.000005997 14 1 0.000003948 -0.000007435 0.000001236 15 16 0.001390237 -0.000942603 -0.000675613 16 8 0.000006723 0.001630316 -0.000372786 17 8 -0.000098208 -0.000334353 -0.000434405 18 1 -0.000361078 0.000566006 0.000215228 19 1 -0.000379359 0.000183545 0.000813119 ------------------------------------------------------------------- Cartesian Forces: Max 0.002034650 RMS 0.000658261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004599314 RMS 0.001015116 Search for a saddle point. Step number 2 out of a maximum of 97 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 --- -0.08878 0.00671 0.00815 0.00887 0.01105 Eigenvalues --- 0.01666 0.01689 0.01949 0.02268 0.02306 Eigenvalues --- 0.02568 0.02615 0.02847 0.03036 0.03265 Eigenvalues --- 0.03698 0.06227 0.07465 0.07774 0.08480 Eigenvalues --- 0.09257 0.10297 0.10753 0.10943 0.11161 Eigenvalues --- 0.11229 0.13506 0.14824 0.14938 0.16468 Eigenvalues --- 0.18445 0.19625 0.24118 0.26266 0.26303 Eigenvalues --- 0.26822 0.27149 0.27478 0.27935 0.28068 Eigenvalues --- 0.28694 0.40296 0.41104 0.42496 0.45488 Eigenvalues --- 0.48607 0.55886 0.63981 0.66972 0.70456 Eigenvalues --- 0.78235 Eigenvectors required to have negative eigenvalues: R9 D13 D3 D16 R19 1 0.67312 0.29003 -0.25692 0.23555 -0.19729 D4 R15 R1 A11 R6 1 -0.18717 0.16415 -0.15139 0.13869 -0.13052 RFO step: Lambda0=6.802276662D-05 Lambda=-2.33562427D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01162692 RMS(Int)= 0.00005973 Iteration 2 RMS(Cart)= 0.00008427 RMS(Int)= 0.00002069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59537 0.00134 0.00000 0.00204 0.00204 2.59741 R2 2.04548 0.00043 0.00000 0.00054 0.00054 2.04602 R3 2.04792 0.00034 0.00000 -0.00008 -0.00008 2.04784 R4 2.76165 0.00019 0.00000 -0.00288 -0.00288 2.75877 R5 2.76113 -0.00027 0.00000 -0.00134 -0.00134 2.75979 R6 2.58223 0.00256 0.00000 0.00500 0.00500 2.58723 R7 2.76019 -0.00026 0.00000 -0.00252 -0.00252 2.75767 R8 2.04852 0.00028 0.00000 0.00142 0.00142 2.04994 R9 3.98858 0.00128 0.00000 -0.02778 -0.02780 3.96078 R10 2.04604 0.00039 0.00000 0.00113 0.00113 2.04717 R11 2.05913 0.00001 0.00000 -0.00015 -0.00015 2.05898 R12 2.55806 0.00012 0.00000 0.00090 0.00090 2.55896 R13 2.55703 0.00016 0.00000 0.00118 0.00118 2.55821 R14 2.06053 0.00000 0.00000 -0.00006 -0.00006 2.06047 R15 4.08362 0.00023 0.00000 -0.00140 -0.00137 4.08225 R16 2.73842 -0.00049 0.00000 -0.00119 -0.00119 2.73723 R17 2.05581 -0.00001 0.00000 -0.00018 -0.00018 2.05563 R18 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R19 2.73993 0.00137 0.00000 0.00494 0.00494 2.74487 R20 2.69411 0.00054 0.00000 0.00035 0.00035 2.69446 A1 2.11933 -0.00025 0.00000 -0.00203 -0.00207 2.11726 A2 2.14468 -0.00028 0.00000 -0.00194 -0.00198 2.14270 A3 1.96437 0.00009 0.00000 -0.00131 -0.00135 1.96301 A4 2.12288 0.00080 0.00000 -0.00150 -0.00150 2.12138 A5 2.10149 -0.00068 0.00000 0.00137 0.00137 2.10286 A6 2.05186 -0.00004 0.00000 0.00022 0.00022 2.05208 A7 2.11337 0.00190 0.00000 -0.00169 -0.00170 2.11167 A8 2.05987 -0.00024 0.00000 0.00149 0.00149 2.06136 A9 2.10270 -0.00159 0.00000 0.00087 0.00087 2.10357 A10 2.16694 -0.00055 0.00000 -0.00400 -0.00410 2.16284 A11 1.69668 0.00460 0.00000 0.01010 0.01013 1.70681 A12 2.13343 -0.00024 0.00000 0.00038 0.00031 2.13374 A13 1.97740 0.00063 0.00000 0.00123 0.00114 1.97854 A14 1.74450 -0.00306 0.00000 -0.00130 -0.00130 1.74320 A15 2.04211 -0.00009 0.00000 0.00078 0.00078 2.04290 A16 2.12278 0.00020 0.00000 -0.00067 -0.00067 2.12210 A17 2.11830 -0.00011 0.00000 -0.00011 -0.00011 2.11818 A18 2.12422 0.00029 0.00000 -0.00076 -0.00076 2.12346 A19 2.04061 -0.00014 0.00000 0.00108 0.00108 2.04169 A20 2.11829 -0.00015 0.00000 -0.00031 -0.00031 2.11798 A21 2.09854 -0.00009 0.00000 -0.00034 -0.00034 2.09820 A22 2.12754 0.00004 0.00000 -0.00028 -0.00028 2.12726 A23 2.05708 0.00005 0.00000 0.00062 0.00062 2.05770 A24 2.10855 -0.00009 0.00000 0.00013 0.00013 2.10868 A25 2.12133 0.00004 0.00000 -0.00049 -0.00049 2.12085 A26 2.05328 0.00006 0.00000 0.00036 0.00036 2.05365 A27 2.28006 -0.00028 0.00000 -0.00369 -0.00369 2.27637 A28 2.11925 0.00284 0.00000 -0.00183 -0.00185 2.11740 A29 1.99041 0.00189 0.00000 -0.00583 -0.00580 1.98462 D1 -3.05191 -0.00105 0.00000 -0.00955 -0.00954 -3.06145 D2 -0.03992 -0.00034 0.00000 -0.00867 -0.00866 -0.04858 D3 0.46552 0.00037 0.00000 0.00815 0.00814 0.47366 D4 -2.80568 0.00108 0.00000 0.00903 0.00903 -2.79665 D5 -0.02216 0.00065 0.00000 -0.00165 -0.00164 -0.02381 D6 2.99096 0.00118 0.00000 0.00436 0.00436 2.99532 D7 -3.03769 0.00002 0.00000 -0.00259 -0.00259 -3.04027 D8 -0.02457 0.00054 0.00000 0.00341 0.00341 -0.02115 D9 0.12603 -0.00069 0.00000 -0.00352 -0.00352 0.12251 D10 -3.01742 -0.00087 0.00000 -0.00305 -0.00305 -3.02047 D11 -3.14001 0.00005 0.00000 -0.00280 -0.00280 3.14038 D12 -0.00027 -0.00013 0.00000 -0.00234 -0.00233 -0.00261 D13 -0.37114 0.00027 0.00000 -0.00822 -0.00819 -0.37933 D14 1.02908 0.00273 0.00000 0.01230 0.01228 1.04135 D15 2.88968 0.00210 0.00000 0.01786 0.01786 2.90754 D16 2.90206 -0.00037 0.00000 -0.01441 -0.01438 2.88768 D17 -1.98091 0.00209 0.00000 0.00611 0.00609 -1.97482 D18 -0.12030 0.00146 0.00000 0.01167 0.01167 -0.10863 D19 0.03716 -0.00061 0.00000 -0.00246 -0.00246 0.03470 D20 -3.11576 -0.00039 0.00000 -0.00191 -0.00191 -3.11767 D21 3.05110 0.00018 0.00000 0.00331 0.00332 3.05441 D22 -0.10182 0.00040 0.00000 0.00386 0.00387 -0.09795 D23 -0.69674 0.00024 0.00000 -0.00207 -0.00210 -0.69884 D24 -2.87173 -0.00004 0.00000 -0.00515 -0.00514 -2.87687 D25 0.01468 -0.00023 0.00000 0.00006 0.00006 0.01475 D26 -3.13246 0.00003 0.00000 0.00021 0.00021 -3.13224 D27 -3.12884 -0.00042 0.00000 0.00055 0.00055 -3.12829 D28 0.00720 -0.00015 0.00000 0.00070 0.00070 0.00790 D29 -0.02365 0.00025 0.00000 0.00021 0.00021 -0.02343 D30 3.12547 0.00021 0.00000 0.00038 0.00038 3.12585 D31 3.12977 0.00002 0.00000 -0.00037 -0.00037 3.12940 D32 -0.00430 -0.00002 0.00000 -0.00020 -0.00020 -0.00450 D33 -0.00283 0.00018 0.00000 0.00106 0.00106 -0.00177 D34 -3.13909 -0.00008 0.00000 0.00092 0.00092 -3.13817 D35 3.13153 0.00022 0.00000 0.00090 0.00090 3.13243 D36 -0.00472 -0.00004 0.00000 0.00075 0.00075 -0.00397 D37 1.78394 -0.00017 0.00000 -0.00237 -0.00235 1.78159 D38 2.34688 0.00027 0.00000 -0.00236 -0.00238 2.34451 Item Value Threshold Converged? Maximum Force 0.004599 0.000450 NO RMS Force 0.001015 0.000300 NO Maximum Displacement 0.038046 0.001800 NO RMS Displacement 0.011582 0.001200 NO Predicted change in Energy=-8.291751D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622890 -0.711501 1.554253 2 6 0 -0.520664 -0.363598 0.875674 3 6 0 -0.732469 0.993622 0.381367 4 6 0 0.193995 1.977051 0.602656 5 1 0 -1.324346 -2.393643 0.860558 6 1 0 0.809460 -1.734763 1.854890 7 6 0 -1.491320 -1.383515 0.487844 8 6 0 -1.879831 1.237948 -0.486624 9 1 0 0.932012 1.945803 1.397078 10 6 0 -2.755240 0.254385 -0.801099 11 6 0 -2.553587 -1.089122 -0.298686 12 1 0 -2.007536 2.252999 -0.863764 13 1 0 -3.619626 0.435933 -1.436054 14 1 0 -3.282132 -1.849514 -0.580404 15 16 0 2.058977 -0.360292 -0.249666 16 8 0 1.812732 1.066263 -0.368522 17 8 0 1.788047 -1.424300 -1.159349 18 1 0 0.169720 2.923334 0.075847 19 1 0 1.204938 0.001109 2.126745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374489 0.000000 3 C 2.473884 1.459880 0.000000 4 C 2.884060 2.462502 1.369101 0.000000 5 H 2.665059 2.183395 3.471816 4.634096 0.000000 6 H 1.082707 2.146669 3.463076 3.965407 2.444575 7 C 2.461446 1.460416 2.497594 3.761233 1.089566 8 C 3.772153 2.503625 1.459295 2.456330 3.913045 9 H 2.679837 2.777673 2.169980 1.084781 4.920345 10 C 4.229939 2.861259 2.456889 3.692708 3.438112 11 C 3.696753 2.457292 2.848994 4.214623 2.134633 12 H 4.642651 3.476063 2.182242 2.659563 5.003131 13 H 5.315776 3.948025 3.456835 4.590761 4.306883 14 H 4.593586 3.457429 3.938173 5.303366 2.491059 15 S 2.332341 2.814418 3.165983 3.109306 4.100486 16 O 2.876323 3.006205 2.654365 2.095956 4.829373 17 O 3.037977 3.255235 3.817479 4.149079 3.834923 18 H 3.950073 3.452576 2.151994 1.083314 5.578374 19 H 1.083670 2.162382 2.790157 2.692434 3.706122 6 7 8 9 10 6 H 0.000000 7 C 2.699218 0.000000 8 C 4.642411 2.823579 0.000000 9 H 3.710954 4.217061 3.457723 0.000000 10 C 4.870120 2.437537 1.353747 4.613968 0.000000 11 C 4.045346 1.354145 2.429923 4.922986 1.448480 12 H 5.588273 3.913765 1.090354 3.721118 2.134817 13 H 5.929505 3.397273 2.138114 5.569897 1.087791 14 H 4.762872 2.136660 3.392295 6.006153 2.180072 15 S 2.807066 3.767694 4.257315 3.049572 4.884525 16 O 3.714278 4.201374 3.698439 2.160231 4.659682 17 O 3.184283 3.670035 4.581861 4.315751 4.856725 18 H 5.027139 4.634409 2.712483 1.811714 4.055579 19 H 1.800988 3.445721 4.227916 2.094932 4.931474 11 12 13 14 15 11 C 0.000000 12 H 3.433258 0.000000 13 H 2.180789 2.495611 0.000000 14 H 1.090109 4.305287 2.463597 0.000000 15 S 4.670048 4.872672 5.855597 5.554693 0.000000 16 O 4.869837 4.030888 5.572024 5.874036 1.452523 17 O 4.438791 5.293047 5.725378 5.120810 1.425847 18 H 4.863793 2.464278 4.778300 5.926722 3.802295 19 H 4.604110 4.932965 6.013238 5.557631 2.550945 16 17 18 19 16 O 0.000000 17 O 2.613221 0.000000 18 H 2.519060 4.800689 0.000000 19 H 2.780346 3.629080 3.717158 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 0.673457 -0.628972 1.548487 2 6 0 -0.492833 -0.338379 0.881746 3 6 0 -0.758687 0.996584 0.354068 4 6 0 0.137985 2.015962 0.530942 5 1 0 -1.228078 -2.393496 0.937624 6 1 0 0.899496 -1.636600 1.873828 7 6 0 -1.435357 -1.400379 0.540248 8 6 0 -1.928624 1.178217 -0.499044 9 1 0 0.890431 2.031594 1.312179 10 6 0 -2.775904 0.157759 -0.769991 11 6 0 -2.520514 -1.163610 -0.234403 12 1 0 -2.096904 2.177426 -0.901704 13 1 0 -3.656881 0.292615 -1.393677 14 1 0 -3.227952 -1.955328 -0.481492 15 16 0 2.065145 -0.281613 -0.290633 16 8 0 1.769123 1.132093 -0.444351 17 8 0 1.814188 -1.379284 -1.165380 18 1 0 0.072749 2.945656 -0.021310 19 1 0 1.241198 0.118386 2.090214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6568622 0.8102864 0.6894410 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 341.0545702778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.004401 0.001519 0.002825 Ang= -0.62 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) = -0.540241550186E-02 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9998 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 -0.000137127 0.000092435 -0.000138360 2 6 0.000350156 -0.000075972 -0.000019975 3 6 0.000084865 0.000339819 0.000102601 4 6 0.000002172 -0.000084247 -0.000020747 5 1 -0.000002156 0.000002582 0.000004565 6 1 0.000149657 0.000078114 -0.000183732 7 6 -0.000046409 -0.000036756 -0.000052606 8 6 -0.000037861 -0.000042952 -0.000057587 9 1 -0.000029410 0.000014342 -0.000058933 10 6 0.000022798 0.000058427 -0.000002335 11 6 0.000029360 -0.000037578 0.000033686 12 1 -0.000001750 -0.000000036 -0.000001926 13 1 -0.000002340 0.000002143 0.000001963 14 1 -0.000000466 -0.000000692 -0.000000125 15 16 -0.000342832 0.000096894 0.000326893 16 8 -0.000103569 -0.000310087 0.000200020 17 8 0.000001009 0.000041459 0.000088836 18 1 -0.000055807 -0.000065032 -0.000040885 19 1 0.000119710 -0.000072862 -0.000181353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350156 RMS 0.000122468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001505746 RMS 0.000332068 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.11555 0.00657 0.00816 0.00872 0.01105 Eigenvalues --- 0.01644 0.01683 0.01920 0.02270 0.02292 Eigenvalues --- 0.02536 0.02671 0.02856 0.03039 0.03212 Eigenvalues --- 0.03627 0.06224 0.07636 0.07895 0.08490 Eigenvalues --- 0.09361 0.10299 0.10755 0.10943 0.11161 Eigenvalues --- 0.11229 0.13502 0.14827 0.14985 0.16478 Eigenvalues --- 0.18638 0.21653 0.24465 0.26266 0.26309 Eigenvalues --- 0.26828 0.27151 0.27495 0.27968 0.28069 Eigenvalues --- 0.28784 0.40382 0.41279 0.42736 0.45488 Eigenvalues --- 0.49145 0.56866 0.63981 0.66976 0.70526 Eigenvalues --- 0.79799 Eigenvectors required to have negative eigenvalues: R9 D13 D3 D16 R19 1 0.66792 0.27389 -0.25427 0.25070 -0.19459 D4 A29 A14 R1 R15 1 -0.18629 0.15842 -0.15328 -0.14690 0.14351 RFO step: Lambda0=1.153717320D-05 Lambda=-2.23313529D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00350955 RMS(Int)= 0.00000591 Iteration 2 RMS(Cart)= 0.00001025 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59741 -0.00016 0.00000 -0.00031 -0.00031 2.59710 R2 2.04602 -0.00010 0.00000 -0.00001 -0.00001 2.04601 R3 2.04784 -0.00008 0.00000 0.00010 0.00010 2.04794 R4 2.75877 -0.00016 0.00000 0.00073 0.00073 2.75951 R5 2.75979 0.00002 0.00000 0.00027 0.00027 2.76006 R6 2.58723 -0.00050 0.00000 -0.00109 -0.00109 2.58614 R7 2.75767 0.00001 0.00000 0.00060 0.00060 2.75827 R8 2.04994 -0.00006 0.00000 -0.00041 -0.00041 2.04953 R9 3.96078 -0.00043 0.00000 0.01085 0.01085 3.97163 R10 2.04717 -0.00004 0.00000 -0.00009 -0.00009 2.04708 R11 2.05898 0.00000 0.00000 0.00006 0.00006 2.05904 R12 2.55896 0.00000 0.00000 -0.00019 -0.00019 2.55877 R13 2.55821 -0.00001 0.00000 -0.00028 -0.00028 2.55794 R14 2.06047 0.00000 0.00000 0.00003 0.00003 2.06050 R15 4.08225 -0.00013 0.00000 -0.00016 -0.00016 4.08209 R16 2.73723 0.00010 0.00000 0.00025 0.00025 2.73748 R17 2.05563 0.00000 0.00000 0.00004 0.00004 2.05567 R18 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R19 2.74487 -0.00016 0.00000 -0.00120 -0.00120 2.74367 R20 2.69446 -0.00009 0.00000 0.00005 0.00005 2.69451 A1 2.11726 0.00009 0.00000 0.00055 0.00055 2.11781 A2 2.14270 0.00011 0.00000 0.00045 0.00045 2.14315 A3 1.96301 -0.00007 0.00000 -0.00001 -0.00001 1.96300 A4 2.12138 -0.00028 0.00000 0.00060 0.00060 2.12198 A5 2.10286 0.00021 0.00000 -0.00055 -0.00055 2.10231 A6 2.05208 0.00004 0.00000 -0.00003 -0.00003 2.05205 A7 2.11167 -0.00064 0.00000 0.00066 0.00066 2.11233 A8 2.06136 0.00008 0.00000 -0.00043 -0.00043 2.06092 A9 2.10357 0.00054 0.00000 -0.00036 -0.00036 2.10321 A10 2.16284 0.00020 0.00000 0.00122 0.00121 2.16405 A11 1.70681 -0.00151 0.00000 -0.00238 -0.00238 1.70443 A12 2.13374 -0.00001 0.00000 -0.00060 -0.00060 2.13314 A13 1.97854 -0.00015 0.00000 -0.00004 -0.00004 1.97850 A14 1.74320 0.00120 0.00000 0.00329 0.00329 1.74649 A15 2.04290 0.00003 0.00000 -0.00017 -0.00017 2.04273 A16 2.12210 -0.00007 0.00000 0.00020 0.00020 2.12231 A17 2.11818 0.00004 0.00000 -0.00003 -0.00003 2.11815 A18 2.12346 -0.00008 0.00000 0.00027 0.00027 2.12373 A19 2.04169 0.00004 0.00000 -0.00026 -0.00026 2.04144 A20 2.11798 0.00004 0.00000 -0.00001 -0.00001 2.11797 A21 2.09820 0.00001 0.00000 0.00006 0.00006 2.09826 A22 2.12726 -0.00001 0.00000 0.00006 0.00006 2.12731 A23 2.05770 -0.00001 0.00000 -0.00011 -0.00011 2.05759 A24 2.10868 0.00001 0.00000 -0.00006 -0.00006 2.10862 A25 2.12085 -0.00001 0.00000 0.00010 0.00010 2.12095 A26 2.05365 -0.00001 0.00000 -0.00004 -0.00004 2.05360 A27 2.27637 0.00008 0.00000 0.00072 0.00072 2.27709 A28 2.11740 -0.00090 0.00000 0.00095 0.00095 2.11835 A29 1.98462 -0.00063 0.00000 0.00234 0.00235 1.98696 D1 -3.06145 0.00033 0.00000 0.00130 0.00130 -3.06015 D2 -0.04858 0.00007 0.00000 0.00149 0.00149 -0.04708 D3 0.47366 -0.00005 0.00000 -0.00183 -0.00183 0.47183 D4 -2.79665 -0.00031 0.00000 -0.00164 -0.00164 -2.79829 D5 -0.02381 -0.00024 0.00000 0.00135 0.00135 -0.02246 D6 2.99532 -0.00042 0.00000 0.00013 0.00013 2.99545 D7 -3.04027 0.00000 0.00000 0.00120 0.00120 -3.03908 D8 -0.02115 -0.00019 0.00000 -0.00002 -0.00002 -0.02117 D9 0.12251 0.00025 0.00000 -0.00003 -0.00003 0.12249 D10 -3.02047 0.00032 0.00000 -0.00012 -0.00012 -3.02059 D11 3.14038 -0.00002 0.00000 0.00021 0.00021 3.14058 D12 -0.00261 0.00005 0.00000 0.00012 0.00012 -0.00249 D13 -0.37933 -0.00021 0.00000 0.00263 0.00263 -0.37670 D14 1.04135 -0.00104 0.00000 -0.00476 -0.00476 1.03659 D15 2.90754 -0.00063 0.00000 -0.00260 -0.00260 2.90495 D16 2.88768 0.00001 0.00000 0.00388 0.00388 2.89156 D17 -1.97482 -0.00081 0.00000 -0.00351 -0.00351 -1.97833 D18 -0.10863 -0.00040 0.00000 -0.00135 -0.00135 -0.10997 D19 0.03470 0.00021 0.00000 -0.00009 -0.00009 0.03461 D20 -3.11767 0.00014 0.00000 -0.00010 -0.00010 -3.11776 D21 3.05441 -0.00006 0.00000 -0.00123 -0.00122 3.05319 D22 -0.09795 -0.00013 0.00000 -0.00123 -0.00123 -0.09919 D23 -0.69884 -0.00014 0.00000 0.00137 0.00137 -0.69747 D24 -2.87687 -0.00002 0.00000 0.00179 0.00179 -2.87507 D25 0.01475 0.00008 0.00000 -0.00010 -0.00010 0.01465 D26 -3.13224 -0.00001 0.00000 -0.00007 -0.00007 -3.13231 D27 -3.12829 0.00015 0.00000 -0.00019 -0.00019 -3.12849 D28 0.00790 0.00006 0.00000 -0.00017 -0.00017 0.00773 D29 -0.02343 -0.00008 0.00000 0.00010 0.00010 -0.02333 D30 3.12585 -0.00007 0.00000 0.00007 0.00007 3.12592 D31 3.12940 -0.00001 0.00000 0.00011 0.00011 3.12952 D32 -0.00450 0.00001 0.00000 0.00007 0.00007 -0.00442 D33 -0.00177 -0.00006 0.00000 -0.00002 -0.00002 -0.00179 D34 -3.13817 0.00003 0.00000 -0.00004 -0.00004 -3.13821 D35 3.13243 -0.00008 0.00000 0.00002 0.00002 3.13245 D36 -0.00397 0.00002 0.00000 0.00000 0.00000 -0.00397 D37 1.78159 0.00004 0.00000 -0.00010 -0.00010 1.78149 D38 2.34451 -0.00010 0.00000 0.00004 0.00004 2.34455 Item Value Threshold Converged? Maximum Force 0.001506 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.012349 0.001800 NO RMS Displacement 0.003516 0.001200 NO Predicted change in Energy=-5.396328D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.623633 -0.710683 1.552919 2 6 0 -0.519990 -0.362415 0.874973 3 6 0 -0.733461 0.995602 0.382424 4 6 0 0.191726 1.979580 0.603045 5 1 0 -1.321573 -2.393318 0.857518 6 1 0 0.811906 -1.734352 1.851085 7 6 0 -1.489764 -1.382931 0.485968 8 6 0 -1.881722 1.239288 -0.485090 9 1 0 0.932841 1.948640 1.394295 10 6 0 -2.755863 0.255132 -0.800605 11 6 0 -2.552480 -1.088901 -0.299914 12 1 0 -2.010843 2.254688 -0.860855 13 1 0 -3.620651 0.436351 -1.435146 14 1 0 -3.280204 -1.849768 -0.582478 15 16 0 2.058206 -0.365257 -0.245642 16 8 0 1.814267 1.060863 -0.366721 17 8 0 1.787194 -1.430835 -1.153502 18 1 0 0.166309 2.925139 0.075090 19 1 0 1.206487 0.001376 2.125381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374328 0.000000 3 C 2.474504 1.460268 0.000000 4 C 2.885536 2.462808 1.368524 0.000000 5 H 2.664333 2.183439 3.472227 4.634335 0.000000 6 H 1.082704 2.146847 3.463780 3.966802 2.444001 7 C 2.461046 1.460561 2.498026 3.761329 1.089596 8 C 3.772622 2.503905 1.459612 2.455862 3.913079 9 H 2.681935 2.778739 2.169960 1.084567 4.921698 10 C 4.229997 2.861478 2.457227 3.692186 3.438146 11 C 3.696449 2.457469 2.849485 4.214449 2.134545 12 H 4.643295 3.476343 2.182371 2.658947 5.003184 13 H 5.315842 3.948263 3.457194 4.590207 4.306866 14 H 4.593189 3.457624 3.938663 5.303176 2.491038 15 S 2.326401 2.811206 3.168565 3.114848 4.093030 16 O 2.870714 3.002712 2.656387 2.101696 4.823237 17 O 3.032690 3.252588 3.821042 4.154745 3.825572 18 H 3.951244 3.452366 2.151082 1.083266 5.577810 19 H 1.083724 2.162541 2.791017 2.694538 3.705822 6 7 8 9 10 6 H 0.000000 7 C 2.699023 0.000000 8 C 4.642832 2.823583 0.000000 9 H 3.713182 4.218227 3.457895 0.000000 10 C 4.870163 2.437525 1.353601 4.614336 0.000000 11 C 4.045058 1.354042 2.429953 4.923867 1.448614 12 H 5.588825 3.913786 1.090370 3.720838 2.134691 13 H 5.929488 3.397227 2.138034 5.570193 1.087815 14 H 4.762448 2.136631 3.392271 6.007103 2.180165 15 S 2.797132 3.762845 4.260861 3.051223 4.885502 16 O 3.706294 4.197121 3.702186 2.160147 4.660852 17 O 3.173460 3.664506 4.586642 4.317643 4.858641 18 H 5.028103 4.633667 2.711149 1.811470 4.053994 19 H 1.801023 3.445830 4.228950 2.097905 4.932139 11 12 13 14 15 11 C 0.000000 12 H 3.433309 0.000000 13 H 2.180857 2.495524 0.000000 14 H 1.090112 4.305267 2.463593 0.000000 15 S 4.667443 4.878499 5.857211 5.551203 0.000000 16 O 4.867692 4.037431 5.574036 5.871282 1.451890 17 O 4.436023 5.300359 5.728045 5.116649 1.425873 18 H 4.862608 2.462821 4.776604 5.925419 3.809049 19 H 4.604409 4.934189 6.013968 5.557844 2.545897 16 17 18 19 16 O 0.000000 17 O 2.613104 0.000000 18 H 2.527150 4.807413 0.000000 19 H 2.775334 3.624847 3.719415 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 0.677924 -0.621941 1.546296 2 6 0 -0.490070 -0.335582 0.881041 3 6 0 -0.761989 0.998358 0.352791 4 6 0 0.130721 2.021087 0.525858 5 1 0 -1.217378 -2.393494 0.939584 6 1 0 0.908867 -1.628697 1.870879 7 6 0 -1.429142 -1.401510 0.541660 8 6 0 -1.934349 1.174338 -0.498721 9 1 0 0.887107 2.040721 1.302891 10 6 0 -2.777820 0.150383 -0.767624 11 6 0 -2.516337 -1.169703 -0.231452 12 1 0 -2.107336 2.172600 -0.901777 13 1 0 -3.660321 0.281183 -1.390057 14 1 0 -3.221027 -1.964370 -0.476930 15 16 0 2.065160 -0.280025 -0.289682 16 8 0 1.767251 1.132113 -0.448113 17 8 0 1.816224 -1.381661 -1.160050 18 1 0 0.061052 2.948688 -0.029270 19 1 0 1.245051 0.127571 2.085793 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573581 0.8108143 0.6890800 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 341.0700225480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001352 -0.000288 -0.001036 Ang= 0.20 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) = -0.540818221850E-02 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9998 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 0.000021428 0.000012684 -0.000031474 2 6 0.000013076 0.000003293 -0.000012594 3 6 -0.000032352 0.000001528 0.000009820 4 6 0.000100304 -0.000019456 -0.000055294 5 1 0.000001208 -0.000000163 -0.000002046 6 1 0.000006111 0.000009111 -0.000011106 7 6 0.000003149 -0.000001292 0.000001079 8 6 0.000006554 0.000000443 0.000009452 9 1 -0.000012904 -0.000004506 0.000005600 10 6 -0.000001812 -0.000005569 -0.000000241 11 6 -0.000001837 0.000004675 -0.000000562 12 1 -0.000000261 -0.000000533 -0.000000889 13 1 0.000000145 0.000000464 0.000000786 14 1 0.000000228 -0.000000349 -0.000000087 15 16 -0.000035345 -0.000042205 0.000052128 16 8 -0.000024363 0.000032170 0.000025718 17 8 -0.000002670 0.000003286 0.000008032 18 1 -0.000042427 0.000015397 0.000011151 19 1 0.000001767 -0.000008980 -0.000009473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100304 RMS 0.000022054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000165966 RMS 0.000039066 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.10376 0.00587 0.00806 0.00877 0.01104 Eigenvalues --- 0.01450 0.01714 0.01904 0.02271 0.02277 Eigenvalues --- 0.02475 0.02696 0.02744 0.03037 0.03079 Eigenvalues --- 0.03607 0.06199 0.07650 0.07840 0.08488 Eigenvalues --- 0.09363 0.10297 0.10754 0.10943 0.11161 Eigenvalues --- 0.11229 0.13503 0.14827 0.14971 0.16476 Eigenvalues --- 0.18632 0.21139 0.24348 0.26266 0.26307 Eigenvalues --- 0.26824 0.27146 0.27491 0.27963 0.28068 Eigenvalues --- 0.28727 0.40370 0.41283 0.42694 0.45486 Eigenvalues --- 0.49165 0.56879 0.63981 0.66975 0.70526 Eigenvalues --- 0.79844 Eigenvectors required to have negative eigenvalues: R9 D3 D13 D16 D4 1 0.59324 -0.30736 0.25227 0.24522 -0.23627 R19 A14 A29 D2 R1 1 -0.19798 -0.19324 0.16613 0.15441 -0.15344 RFO step: Lambda0=3.644653516D-07 Lambda=-4.81647508D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00091884 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59710 0.00000 0.00000 -0.00011 -0.00011 2.59699 R2 2.04601 -0.00001 0.00000 0.00000 0.00000 2.04601 R3 2.04794 -0.00001 0.00000 0.00000 0.00000 2.04794 R4 2.75951 -0.00004 0.00000 0.00015 0.00015 2.75966 R5 2.76006 0.00000 0.00000 0.00006 0.00006 2.76012 R6 2.58614 -0.00002 0.00000 -0.00019 -0.00019 2.58594 R7 2.75827 -0.00001 0.00000 0.00010 0.00010 2.75837 R8 2.04953 0.00000 0.00000 -0.00005 -0.00005 2.04948 R9 3.97163 -0.00007 0.00000 0.00264 0.00264 3.97427 R10 2.04708 0.00001 0.00000 0.00001 0.00001 2.04709 R11 2.05904 0.00000 0.00000 0.00001 0.00001 2.05905 R12 2.55877 0.00000 0.00000 -0.00004 -0.00004 2.55873 R13 2.55794 0.00001 0.00000 -0.00005 -0.00005 2.55788 R14 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R15 4.08209 -0.00002 0.00000 -0.00041 -0.00041 4.08168 R16 2.73748 0.00000 0.00000 0.00006 0.00006 2.73754 R17 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 R18 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R19 2.74367 0.00004 0.00000 -0.00016 -0.00016 2.74351 R20 2.69451 -0.00001 0.00000 -0.00001 -0.00001 2.69450 A1 2.11781 0.00000 0.00000 0.00006 0.00006 2.11787 A2 2.14315 0.00001 0.00000 0.00005 0.00005 2.14320 A3 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A4 2.12198 -0.00004 0.00000 0.00012 0.00012 2.12211 A5 2.10231 0.00003 0.00000 -0.00008 -0.00008 2.10223 A6 2.05205 0.00001 0.00000 -0.00001 -0.00001 2.05204 A7 2.11233 -0.00008 0.00000 0.00011 0.00011 2.11245 A8 2.06092 0.00001 0.00000 -0.00006 -0.00006 2.06086 A9 2.10321 0.00006 0.00000 -0.00004 -0.00004 2.10317 A10 2.16405 0.00002 0.00000 0.00012 0.00012 2.16417 A11 1.70443 -0.00017 0.00000 -0.00022 -0.00022 1.70420 A12 2.13314 -0.00001 0.00000 -0.00018 -0.00018 2.13296 A13 1.97850 -0.00001 0.00000 0.00006 0.00006 1.97856 A14 1.74649 0.00016 0.00000 0.00163 0.00163 1.74813 A15 2.04273 0.00000 0.00000 -0.00002 -0.00002 2.04271 A16 2.12231 -0.00001 0.00000 0.00003 0.00003 2.12234 A17 2.11815 0.00000 0.00000 -0.00001 -0.00001 2.11814 A18 2.12373 -0.00001 0.00000 0.00004 0.00004 2.12377 A19 2.04144 0.00001 0.00000 -0.00004 -0.00004 2.04140 A20 2.11797 0.00000 0.00000 -0.00001 -0.00001 2.11796 A21 2.09826 0.00000 0.00000 0.00001 0.00001 2.09827 A22 2.12731 0.00000 0.00000 0.00001 0.00001 2.12732 A23 2.05759 0.00000 0.00000 -0.00002 -0.00002 2.05757 A24 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A25 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A26 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A27 2.27709 0.00001 0.00000 0.00008 0.00008 2.27717 A28 2.11835 -0.00012 0.00000 -0.00018 -0.00018 2.11817 A29 1.98696 -0.00009 0.00000 0.00003 0.00003 1.98699 D1 -3.06015 0.00002 0.00000 -0.00036 -0.00036 -3.06051 D2 -0.04708 0.00000 0.00000 -0.00007 -0.00007 -0.04715 D3 0.47183 0.00001 0.00000 -0.00069 -0.00069 0.47114 D4 -2.79829 -0.00002 0.00000 -0.00040 -0.00040 -2.79869 D5 -0.02246 -0.00002 0.00000 0.00083 0.00083 -0.02163 D6 2.99545 -0.00004 0.00000 0.00099 0.00099 2.99644 D7 -3.03908 0.00000 0.00000 0.00055 0.00055 -3.03853 D8 -0.02117 -0.00002 0.00000 0.00071 0.00071 -0.02046 D9 0.12249 0.00002 0.00000 -0.00087 -0.00087 0.12162 D10 -3.02059 0.00003 0.00000 -0.00084 -0.00084 -3.02142 D11 3.14058 0.00000 0.00000 -0.00058 -0.00058 3.14001 D12 -0.00249 0.00000 0.00000 -0.00055 -0.00055 -0.00304 D13 -0.37670 -0.00004 0.00000 0.00091 0.00091 -0.37579 D14 1.03659 -0.00012 0.00000 -0.00089 -0.00089 1.03570 D15 2.90495 -0.00004 0.00000 0.00090 0.00090 2.90584 D16 2.89156 -0.00001 0.00000 0.00075 0.00075 2.89232 D17 -1.97833 -0.00010 0.00000 -0.00105 -0.00105 -1.97939 D18 -0.10997 -0.00002 0.00000 0.00074 0.00074 -0.10924 D19 0.03461 0.00002 0.00000 -0.00043 -0.00043 0.03417 D20 -3.11776 0.00001 0.00000 -0.00037 -0.00037 -3.11814 D21 3.05319 -0.00001 0.00000 -0.00027 -0.00027 3.05292 D22 -0.09919 -0.00001 0.00000 -0.00020 -0.00020 -0.09939 D23 -0.69747 -0.00001 0.00000 0.00018 0.00018 -0.69729 D24 -2.87507 0.00000 0.00000 -0.00003 -0.00003 -2.87511 D25 0.01465 0.00001 0.00000 0.00008 0.00008 0.01473 D26 -3.13231 0.00000 0.00000 0.00004 0.00004 -3.13227 D27 -3.12849 0.00002 0.00000 0.00011 0.00011 -3.12838 D28 0.00773 0.00001 0.00000 0.00008 0.00008 0.00781 D29 -0.02333 -0.00001 0.00000 -0.00004 -0.00004 -0.02337 D30 3.12592 -0.00001 0.00000 -0.00001 -0.00001 3.12590 D31 3.12952 0.00000 0.00000 -0.00011 -0.00011 3.12941 D32 -0.00442 0.00000 0.00000 -0.00008 -0.00008 -0.00450 D33 -0.00179 -0.00001 0.00000 0.00023 0.00023 -0.00156 D34 -3.13821 0.00000 0.00000 0.00026 0.00026 -3.13795 D35 3.13245 -0.00001 0.00000 0.00020 0.00020 3.13265 D36 -0.00397 0.00000 0.00000 0.00023 0.00023 -0.00374 D37 1.78149 0.00000 0.00000 0.00000 0.00000 1.78149 D38 2.34455 -0.00001 0.00000 -0.00011 -0.00011 2.34444 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.002878 0.001800 NO RMS Displacement 0.000919 0.001200 YES Predicted change in Energy=-5.859013D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.623523 -0.710422 1.553029 2 6 0 -0.519800 -0.362226 0.874663 3 6 0 -0.733514 0.995917 0.382327 4 6 0 0.191526 1.979948 0.602690 5 1 0 -1.320602 -2.393447 0.856162 6 1 0 0.811790 -1.734063 1.851294 7 6 0 -1.489282 -1.382906 0.485238 8 6 0 -1.882242 1.239614 -0.484656 9 1 0 0.933466 1.948797 1.393118 10 6 0 -2.756216 0.255372 -0.800251 11 6 0 -2.552248 -1.088867 -0.300264 12 1 0 -2.011763 2.255126 -0.859981 13 1 0 -3.621314 0.436621 -1.434367 14 1 0 -3.279750 -1.849849 -0.583093 15 16 0 2.058472 -0.366315 -0.244916 16 8 0 1.815172 1.059755 -0.366855 17 8 0 1.787344 -1.432358 -1.152190 18 1 0 0.165146 2.925807 0.075306 19 1 0 1.206311 0.001693 2.125490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374267 0.000000 3 C 2.474609 1.460350 0.000000 4 C 2.885802 2.462871 1.368421 0.000000 5 H 2.664174 2.183457 3.472316 4.634367 0.000000 6 H 1.082704 2.146830 3.463903 3.967067 2.443802 7 C 2.460967 1.460594 2.498115 3.761343 1.089601 8 C 3.772752 2.503974 1.459665 2.455795 3.913101 9 H 2.681992 2.778777 2.169908 1.084538 4.921811 10 C 4.230050 2.861524 2.457279 3.692098 3.438158 11 C 3.696409 2.457500 2.849569 4.214409 2.134526 12 H 4.643472 3.476417 2.182397 2.658874 5.003207 13 H 5.315909 3.948311 3.457249 4.590120 4.306864 14 H 4.593132 3.457658 3.938748 5.303129 2.491027 15 S 2.325960 2.810865 3.169274 3.115906 4.091428 16 O 2.870454 3.002580 2.657283 2.103092 4.822183 17 O 3.032141 3.252111 3.821778 4.155727 3.823153 18 H 3.951701 3.452432 2.150890 1.083273 5.577782 19 H 1.083725 2.162513 2.791061 2.694847 3.705830 6 7 8 9 10 6 H 0.000000 7 C 2.698954 0.000000 8 C 4.642975 2.823601 0.000000 9 H 3.713245 4.218317 3.457917 0.000000 10 C 4.870237 2.437531 1.353574 4.614359 0.000000 11 C 4.045025 1.354019 2.429965 4.923936 1.448644 12 H 5.589016 3.913807 1.090372 3.720843 2.134665 13 H 5.929574 3.397222 2.138018 5.570221 1.087818 14 H 4.762389 2.136620 3.392270 6.007188 2.180183 15 S 2.796256 3.762066 4.262124 3.050989 4.886319 16 O 3.705722 4.196674 3.703660 2.159932 4.661808 17 O 3.172325 3.663317 4.588125 4.317396 4.859653 18 H 5.028586 4.633594 2.710831 1.811490 4.053663 19 H 1.801022 3.445833 4.229003 2.098101 4.932133 11 12 13 14 15 11 C 0.000000 12 H 3.433322 0.000000 13 H 2.180872 2.495503 0.000000 14 H 1.090113 4.305262 2.463590 0.000000 15 S 4.667320 4.880273 5.858282 5.550843 0.000000 16 O 4.867788 4.039495 5.575236 5.871182 1.451805 17 O 4.435743 5.302465 5.729422 5.116015 1.425870 18 H 4.862396 2.462419 4.776237 5.925174 3.811206 19 H 4.604385 4.934268 6.013959 5.557821 2.545669 16 17 18 19 16 O 0.000000 17 O 2.613073 0.000000 18 H 2.529871 4.809561 0.000000 19 H 2.775246 3.624539 3.719909 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 0.678346 -0.620545 1.546282 2 6 0 -0.489651 -0.335149 0.880743 3 6 0 -0.762707 0.998599 0.352369 4 6 0 0.129275 2.021948 0.524711 5 1 0 -1.214952 -2.393797 0.938973 6 1 0 0.909943 -1.627039 1.871214 7 6 0 -1.427864 -1.401901 0.541430 8 6 0 -1.935787 1.173642 -0.498432 9 1 0 0.886613 2.042052 1.300763 10 6 0 -2.778533 0.149026 -0.766957 11 6 0 -2.515585 -1.170954 -0.231159 12 1 0 -2.109841 2.171796 -0.901303 13 1 0 -3.661533 0.279151 -1.388831 14 1 0 -3.219629 -1.966226 -0.476538 15 16 0 2.065465 -0.279627 -0.289410 16 8 0 1.767312 1.132234 -0.449068 17 8 0 1.816931 -1.382116 -1.158808 18 1 0 0.057988 2.949627 -0.030094 19 1 0 1.245061 0.129513 2.085453 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574617 0.8107725 0.6888927 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 341.0626629185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000242 -0.000029 -0.000216 Ang= 0.04 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) = -0.540825042469E-02 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9998 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 -0.000000992 0.000004701 0.000005714 2 6 -0.000007090 -0.000000001 -0.000003970 3 6 -0.000009682 -0.000008866 0.000002273 4 6 0.000010106 0.000005441 0.000001215 5 1 -0.000000197 0.000000102 0.000000668 6 1 -0.000000030 -0.000000140 -0.000000561 7 6 0.000001640 -0.000000306 0.000000150 8 6 0.000001886 0.000000836 0.000002006 9 1 -0.000000133 -0.000001523 0.000000242 10 6 -0.000000836 -0.000002050 0.000000113 11 6 -0.000000641 0.000001311 -0.000001259 12 1 0.000000031 -0.000000020 0.000000222 13 1 0.000000207 -0.000000154 -0.000000154 14 1 -0.000000039 0.000000140 0.000000103 15 16 0.000003712 -0.000006954 -0.000003143 16 8 0.000005215 0.000004070 -0.000002297 17 8 0.000001525 0.000000225 -0.000001039 18 1 -0.000004382 0.000003453 -0.000000207 19 1 -0.000000299 -0.000000265 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010106 RMS 0.000003275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000020610 RMS 0.000004185 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.11166 0.00564 0.00812 0.00873 0.01098 Eigenvalues --- 0.01400 0.01712 0.01878 0.02264 0.02277 Eigenvalues --- 0.02445 0.02693 0.02773 0.03039 0.03064 Eigenvalues --- 0.03564 0.06169 0.07656 0.07866 0.08486 Eigenvalues --- 0.09367 0.10297 0.10754 0.10943 0.11161 Eigenvalues --- 0.11229 0.13503 0.14827 0.14973 0.16477 Eigenvalues --- 0.18626 0.21442 0.24413 0.26266 0.26309 Eigenvalues --- 0.26824 0.27142 0.27496 0.27968 0.28068 Eigenvalues --- 0.28736 0.40375 0.41317 0.42736 0.45485 Eigenvalues --- 0.49232 0.57060 0.63981 0.66960 0.70537 Eigenvalues --- 0.80141 Eigenvectors required to have negative eigenvalues: R9 D3 D13 D16 D4 1 0.59844 -0.29988 0.25309 0.24839 -0.23106 A14 R19 A29 D2 R1 1 -0.19893 -0.19730 0.16730 0.15415 -0.15192 RFO step: Lambda0=1.540120649D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59699 0.00000 0.00000 0.00001 0.00001 2.59700 R2 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R3 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R4 2.75966 0.00000 0.00000 -0.00002 -0.00002 2.75964 R5 2.76012 0.00000 0.00000 -0.00001 -0.00001 2.76011 R6 2.58594 0.00001 0.00000 0.00003 0.00003 2.58597 R7 2.75837 0.00000 0.00000 -0.00001 -0.00001 2.75835 R8 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R9 3.97427 0.00001 0.00000 0.00001 0.00001 3.97428 R10 2.04709 0.00000 0.00000 0.00001 0.00001 2.04710 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.55873 0.00000 0.00000 0.00001 0.00001 2.55873 R13 2.55788 0.00000 0.00000 0.00001 0.00001 2.55789 R14 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R15 4.08168 0.00000 0.00000 -0.00012 -0.00012 4.08156 R16 2.73754 0.00000 0.00000 -0.00001 -0.00001 2.73753 R17 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R18 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R19 2.74351 0.00001 0.00000 0.00003 0.00003 2.74354 R20 2.69450 0.00000 0.00000 0.00000 0.00000 2.69451 A1 2.11787 0.00000 0.00000 -0.00001 -0.00001 2.11787 A2 2.14320 0.00000 0.00000 -0.00001 -0.00001 2.14319 A3 1.96300 0.00000 0.00000 -0.00001 -0.00001 1.96299 A4 2.12211 -0.00001 0.00000 -0.00003 -0.00003 2.12208 A5 2.10223 0.00000 0.00000 0.00002 0.00002 2.10225 A6 2.05204 0.00000 0.00000 0.00001 0.00001 2.05205 A7 2.11245 0.00000 0.00000 -0.00001 -0.00001 2.11244 A8 2.06086 0.00000 0.00000 0.00000 0.00000 2.06087 A9 2.10317 0.00000 0.00000 0.00001 0.00001 2.10318 A10 2.16417 0.00000 0.00000 -0.00001 -0.00001 2.16416 A11 1.70420 0.00002 0.00000 0.00006 0.00006 1.70426 A12 2.13296 0.00000 0.00000 -0.00003 -0.00003 2.13293 A13 1.97856 0.00000 0.00000 0.00003 0.00003 1.97859 A14 1.74813 -0.00001 0.00000 0.00014 0.00014 1.74827 A15 2.04271 0.00000 0.00000 0.00001 0.00001 2.04271 A16 2.12234 0.00000 0.00000 -0.00001 -0.00001 2.12233 A17 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A18 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A19 2.04140 0.00000 0.00000 0.00001 0.00001 2.04141 A20 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A21 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A22 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A23 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A24 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A25 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A26 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A27 2.27717 0.00000 0.00000 -0.00002 -0.00002 2.27715 A28 2.11817 0.00001 0.00000 -0.00002 -0.00002 2.11815 A29 1.98699 0.00001 0.00000 -0.00003 -0.00003 1.98696 D1 -3.06051 0.00000 0.00000 -0.00003 -0.00003 -3.06054 D2 -0.04715 0.00000 0.00000 -0.00002 -0.00002 -0.04717 D3 0.47114 0.00000 0.00000 0.00003 0.00003 0.47118 D4 -2.79869 0.00000 0.00000 0.00004 0.00004 -2.79864 D5 -0.02163 0.00000 0.00000 0.00010 0.00010 -0.02153 D6 2.99644 0.00000 0.00000 0.00011 0.00011 2.99655 D7 -3.03853 0.00000 0.00000 0.00009 0.00009 -3.03844 D8 -0.02046 0.00000 0.00000 0.00010 0.00010 -0.02036 D9 0.12162 0.00000 0.00000 -0.00007 -0.00007 0.12155 D10 -3.02142 0.00000 0.00000 -0.00008 -0.00008 -3.02150 D11 3.14001 0.00000 0.00000 -0.00006 -0.00006 3.13994 D12 -0.00304 0.00000 0.00000 -0.00007 -0.00007 -0.00311 D13 -0.37579 0.00000 0.00000 -0.00004 -0.00004 -0.37583 D14 1.03570 0.00001 0.00000 -0.00008 -0.00008 1.03561 D15 2.90584 0.00001 0.00000 0.00012 0.00012 2.90596 D16 2.89232 0.00000 0.00000 -0.00005 -0.00005 2.89227 D17 -1.97939 0.00001 0.00000 -0.00010 -0.00010 -1.97948 D18 -0.10924 0.00001 0.00000 0.00011 0.00011 -0.10913 D19 0.03417 0.00000 0.00000 -0.00007 -0.00007 0.03410 D20 -3.11814 0.00000 0.00000 -0.00006 -0.00006 -3.11820 D21 3.05292 0.00000 0.00000 -0.00006 -0.00006 3.05286 D22 -0.09939 0.00000 0.00000 -0.00005 -0.00005 -0.09944 D23 -0.69729 0.00000 0.00000 -0.00001 -0.00001 -0.69730 D24 -2.87511 0.00000 0.00000 -0.00003 -0.00003 -2.87514 D25 0.01473 0.00000 0.00000 0.00000 0.00000 0.01473 D26 -3.13227 0.00000 0.00000 0.00001 0.00001 -3.13226 D27 -3.12838 0.00000 0.00000 0.00000 0.00000 -3.12838 D28 0.00781 0.00000 0.00000 0.00000 0.00000 0.00781 D29 -0.02337 0.00000 0.00000 0.00000 0.00000 -0.02337 D30 3.12590 0.00000 0.00000 0.00001 0.00001 3.12591 D31 3.12941 0.00000 0.00000 0.00000 0.00000 3.12941 D32 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D33 -0.00156 0.00000 0.00000 0.00003 0.00003 -0.00153 D34 -3.13795 0.00000 0.00000 0.00003 0.00003 -3.13792 D35 3.13265 0.00000 0.00000 0.00003 0.00003 3.13268 D36 -0.00374 0.00000 0.00000 0.00003 0.00003 -0.00371 D37 1.78149 0.00000 0.00000 0.00008 0.00008 1.78157 D38 2.34444 0.00000 0.00000 0.00008 0.00008 2.34452 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000292 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-1.606493D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3743 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0827 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0837 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4603 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4606 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3684 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4597 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0845 -DE/DX = 0.0 ! ! R9 R(4,16) 2.1031 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0833 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0896 -DE/DX = 0.0 ! ! R12 R(7,11) 1.354 -DE/DX = 0.0 ! ! R13 R(8,10) 1.3536 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0904 -DE/DX = 0.0 ! ! R15 R(9,16) 2.1599 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4486 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0878 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0901 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.3453 -DE/DX = 0.0 ! ! A2 A(2,1,19) 122.7962 -DE/DX = 0.0 ! ! A3 A(6,1,19) 112.4716 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5878 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.4488 -DE/DX = 0.0 ! ! A6 A(3,2,7) 117.573 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.0344 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.0787 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.503 -DE/DX = 0.0 ! ! A10 A(3,4,9) 123.9977 -DE/DX = 0.0 ! ! A11 A(3,4,16) 97.6435 -DE/DX = 0.0 ! ! A12 A(3,4,18) 122.2098 -DE/DX = 0.0 ! ! A13 A(9,4,18) 113.3632 -DE/DX = 0.0 ! ! A14 A(16,4,18) 100.1603 -DE/DX = 0.0 ! ! A15 A(2,7,5) 117.0384 -DE/DX = 0.0 ! ! A16 A(2,7,11) 121.6009 -DE/DX = 0.0 ! ! A17 A(5,7,11) 121.3606 -DE/DX = 0.0 ! ! A18 A(3,8,10) 121.6833 -DE/DX = 0.0 ! ! A19 A(3,8,12) 116.9637 -DE/DX = 0.0 ! ! A20 A(10,8,12) 121.3501 -DE/DX = 0.0 ! ! A21 A(8,10,11) 120.2221 -DE/DX = 0.0 ! ! A22 A(8,10,13) 121.8867 -DE/DX = 0.0 ! ! A23 A(11,10,13) 117.8898 -DE/DX = 0.0 ! ! A24 A(7,11,10) 120.8151 -DE/DX = 0.0 ! ! A25 A(7,11,14) 121.5223 -DE/DX = 0.0 ! ! A26 A(10,11,14) 117.662 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.4724 -DE/DX = 0.0 ! ! A28 A(4,16,15) 121.3622 -DE/DX = 0.0 ! ! A29 A(9,16,15) 113.8461 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -175.3544 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -2.7017 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 26.9944 -DE/DX = 0.0 ! ! D4 D(19,1,2,7) -160.3529 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -1.2392 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) 171.6831 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) -174.0947 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) -1.1724 -DE/DX = 0.0 ! ! D9 D(1,2,7,5) 6.9682 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) -173.1148 -DE/DX = 0.0 ! ! D11 D(3,2,7,5) 179.9091 -DE/DX = 0.0 ! ! D12 D(3,2,7,11) -0.174 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) -21.5311 -DE/DX = 0.0 ! ! D14 D(2,3,4,16) 59.341 -DE/DX = 0.0 ! ! D15 D(2,3,4,18) 166.4926 -DE/DX = 0.0 ! ! D16 D(8,3,4,9) 165.7175 -DE/DX = 0.0 ! ! D17 D(8,3,4,16) -113.4104 -DE/DX = 0.0 ! ! D18 D(8,3,4,18) -6.2588 -DE/DX = 0.0 ! ! D19 D(2,3,8,10) 1.9581 -DE/DX = 0.0 ! ! D20 D(2,3,8,12) -178.656 -DE/DX = 0.0 ! ! D21 D(4,3,8,10) 174.9196 -DE/DX = 0.0 ! ! D22 D(4,3,8,12) -5.6945 -DE/DX = 0.0 ! ! D23 D(3,4,16,15) -39.952 -DE/DX = 0.0 ! ! D24 D(18,4,16,15) -164.7314 -DE/DX = 0.0 ! ! D25 D(2,7,11,10) 0.8439 -DE/DX = 0.0 ! ! D26 D(2,7,11,14) -179.4659 -DE/DX = 0.0 ! ! D27 D(5,7,11,10) -179.2427 -DE/DX = 0.0 ! ! D28 D(5,7,11,14) 0.4475 -DE/DX = 0.0 ! ! D29 D(3,8,10,11) -1.339 -DE/DX = 0.0 ! ! D30 D(3,8,10,13) 179.1011 -DE/DX = 0.0 ! ! D31 D(12,8,10,11) 179.3019 -DE/DX = 0.0 ! ! D32 D(12,8,10,13) -0.2579 -DE/DX = 0.0 ! ! D33 D(8,10,11,7) -0.0894 -DE/DX = 0.0 ! ! D34 D(8,10,11,14) -179.7913 -DE/DX = 0.0 ! ! D35 D(13,10,11,7) 179.4878 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) -0.2141 -DE/DX = 0.0 ! ! D37 D(17,15,16,4) 102.0719 -DE/DX = 0.0 ! ! D38 D(17,15,16,9) 134.3265 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.623523 -0.710422 1.553029 2 6 0 -0.519800 -0.362226 0.874663 3 6 0 -0.733514 0.995917 0.382327 4 6 0 0.191526 1.979948 0.602690 5 1 0 -1.320602 -2.393447 0.856162 6 1 0 0.811790 -1.734063 1.851294 7 6 0 -1.489282 -1.382906 0.485238 8 6 0 -1.882242 1.239614 -0.484656 9 1 0 0.933466 1.948797 1.393118 10 6 0 -2.756216 0.255372 -0.800251 11 6 0 -2.552248 -1.088867 -0.300264 12 1 0 -2.011763 2.255126 -0.859981 13 1 0 -3.621314 0.436621 -1.434367 14 1 0 -3.279750 -1.849849 -0.583093 15 16 0 2.058472 -0.366315 -0.244916 16 8 0 1.815172 1.059755 -0.366855 17 8 0 1.787344 -1.432358 -1.152190 18 1 0 0.165146 2.925807 0.075306 19 1 0 1.206311 0.001693 2.125490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374267 0.000000 3 C 2.474609 1.460350 0.000000 4 C 2.885802 2.462871 1.368421 0.000000 5 H 2.664174 2.183457 3.472316 4.634367 0.000000 6 H 1.082704 2.146830 3.463903 3.967067 2.443802 7 C 2.460967 1.460594 2.498115 3.761343 1.089601 8 C 3.772752 2.503974 1.459665 2.455795 3.913101 9 H 2.681992 2.778777 2.169908 1.084538 4.921811 10 C 4.230050 2.861524 2.457279 3.692098 3.438158 11 C 3.696409 2.457500 2.849569 4.214409 2.134526 12 H 4.643472 3.476417 2.182397 2.658874 5.003207 13 H 5.315909 3.948311 3.457249 4.590120 4.306864 14 H 4.593132 3.457658 3.938748 5.303129 2.491027 15 S 2.325960 2.810865 3.169274 3.115906 4.091428 16 O 2.870454 3.002580 2.657283 2.103092 4.822183 17 O 3.032141 3.252111 3.821778 4.155727 3.823153 18 H 3.951701 3.452432 2.150890 1.083273 5.577782 19 H 1.083725 2.162513 2.791061 2.694847 3.705830 6 7 8 9 10 6 H 0.000000 7 C 2.698954 0.000000 8 C 4.642975 2.823601 0.000000 9 H 3.713245 4.218317 3.457917 0.000000 10 C 4.870237 2.437531 1.353574 4.614359 0.000000 11 C 4.045025 1.354019 2.429965 4.923936 1.448644 12 H 5.589016 3.913807 1.090372 3.720843 2.134665 13 H 5.929574 3.397222 2.138018 5.570221 1.087818 14 H 4.762389 2.136620 3.392270 6.007188 2.180183 15 S 2.796256 3.762066 4.262124 3.050989 4.886319 16 O 3.705722 4.196674 3.703660 2.159932 4.661808 17 O 3.172325 3.663317 4.588125 4.317396 4.859653 18 H 5.028586 4.633594 2.710831 1.811490 4.053663 19 H 1.801022 3.445833 4.229003 2.098101 4.932133 11 12 13 14 15 11 C 0.000000 12 H 3.433322 0.000000 13 H 2.180872 2.495503 0.000000 14 H 1.090113 4.305262 2.463590 0.000000 15 S 4.667320 4.880273 5.858282 5.550843 0.000000 16 O 4.867788 4.039495 5.575236 5.871182 1.451805 17 O 4.435743 5.302465 5.729422 5.116015 1.425870 18 H 4.862396 2.462419 4.776237 5.925174 3.811206 19 H 4.604385 4.934268 6.013959 5.557821 2.545669 16 17 18 19 16 O 0.000000 17 O 2.613073 0.000000 18 H 2.529871 4.809561 0.000000 19 H 2.775246 3.624539 3.719909 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 0.678346 -0.620545 1.546282 2 6 0 -0.489651 -0.335149 0.880743 3 6 0 -0.762707 0.998599 0.352369 4 6 0 0.129275 2.021948 0.524711 5 1 0 -1.214952 -2.393797 0.938973 6 1 0 0.909943 -1.627039 1.871214 7 6 0 -1.427864 -1.401901 0.541430 8 6 0 -1.935787 1.173642 -0.498432 9 1 0 0.886613 2.042052 1.300763 10 6 0 -2.778533 0.149026 -0.766957 11 6 0 -2.515585 -1.170954 -0.231159 12 1 0 -2.109841 2.171796 -0.901303 13 1 0 -3.661533 0.279151 -1.388831 14 1 0 -3.219629 -1.966226 -0.476538 15 16 0 2.065465 -0.279627 -0.289410 16 8 0 1.767312 1.132234 -0.449068 17 8 0 1.816931 -1.382116 -1.158808 18 1 0 0.057988 2.949627 -0.030094 19 1 0 1.245061 0.129513 2.085453 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574617 0.8107725 0.6888927 ********************************************************************** 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 -- -1.16688 -1.09743 -1.08155 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02268 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21284 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28458 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30521 0.33599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.529589 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.808465 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141848 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.101575 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.838218 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826409 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.243005 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.079301 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848860 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.209038 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.058309 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856479 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846398 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857452 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808476 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645440 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621889 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852575 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826674 Mulliken charges: 1 1 C -0.529589 2 C 0.191535 3 C -0.141848 4 C -0.101575 5 H 0.161782 6 H 0.173591 7 C -0.243005 8 C -0.079301 9 H 0.151140 10 C -0.209038 11 C -0.058309 12 H 0.143521 13 H 0.153602 14 H 0.142548 15 S 1.191524 16 O -0.645440 17 O -0.621889 18 H 0.147425 19 H 0.173326 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.182672 2 C 0.191535 3 C -0.141848 4 C 0.196990 7 C -0.081223 8 C 0.064220 10 C -0.055436 11 C 0.084239 15 S 1.191524 16 O -0.645440 17 O -0.621889 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4334 Y= 1.3975 Z= 2.4954 Tot= 2.8928 N-N= 3.410626629185D+02 E-N=-6.107054684825D+02 KE=-3.438854507636D+01 1|1| IMPERIAL COLLEGE-CHWS-105|FTS|RPM6|ZDO|C8H8O2S1|WLT113|14-Feb-201 7|0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultraf ine||WLT_xylelene-SO2_endo_postfrozen_TS_opt||0,1|C,0.6235234408,-0.71 04216181,1.5530290949|C,-0.5198001575,-0.362225631,0.8746631522|C,-0.7 335144172,0.9959173282,0.3823268763|C,0.1915260968,1.9799478266,0.6026 895337|H,-1.3206024704,-2.393446729,0.8561622172|H,0.8117897817,-1.734 0632581,1.8512938079|C,-1.4892821719,-1.3829060644,0.485238019|C,-1.88 22416201,1.2396135136,-0.4846559422|H,0.9334660915,1.9487968164,1.3931 183723|C,-2.7562163036,0.2553721831,-0.80025056|C,-2.5522477101,-1.088 8668028,-0.3002640721|H,-2.0117627304,2.2551264304,-0.8599814215|H,-3. 6213137411,0.4366210898,-1.4343667467|H,-3.2797502501,-1.8498486582,-0 .5830934853|S,2.0584718929,-0.3663145619,-0.2449155409|O,1.8151720577, 1.0597546066,-0.3668546923|O,1.7873435318,-1.4323578495,-1.152189726|H ,0.1651460356,2.9258074709,0.0753059497|H,1.2063106437,0.0016929073,2. 1254901638||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=4.22 2e-009|RMSF=3.275e-006|Dipole=-0.1699343,0.5261462,0.9947692|PG=C01 [X (C8H8O2S1)]||@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 14 18:24:14 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_opt.chk" --------------------------------------- WLT_xylelene-SO2_endo_postfrozen_TS_opt --------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6235234408,-0.7104216181,1.5530290949 C,0,-0.5198001575,-0.362225631,0.8746631522 C,0,-0.7335144172,0.9959173282,0.3823268763 C,0,0.1915260968,1.9799478266,0.6026895337 H,0,-1.3206024704,-2.393446729,0.8561622172 H,0,0.8117897817,-1.7340632581,1.8512938079 C,0,-1.4892821719,-1.3829060644,0.485238019 C,0,-1.8822416201,1.2396135136,-0.4846559422 H,0,0.9334660915,1.9487968164,1.3931183723 C,0,-2.7562163036,0.2553721831,-0.80025056 C,0,-2.5522477101,-1.0888668028,-0.3002640721 H,0,-2.0117627304,2.2551264304,-0.8599814215 H,0,-3.6213137411,0.4366210898,-1.4343667467 H,0,-3.2797502501,-1.8498486582,-0.5830934853 S,0,2.0584718929,-0.3663145619,-0.2449155409 O,0,1.8151720577,1.0597546066,-0.3668546923 O,0,1.7873435318,-1.4323578495,-1.152189726 H,0,0.1651460356,2.9258074709,0.0753059497 H,0,1.2063106437,0.0016929073,2.1254901638 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3743 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0827 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0837 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4603 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4606 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3684 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4597 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0845 calculate D2E/DX2 analytically ! ! R9 R(4,16) 2.1031 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.0833 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.354 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.3536 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0904 calculate D2E/DX2 analytically ! ! R15 R(9,16) 2.1599 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.4486 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0878 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0901 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.3453 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 122.7962 calculate D2E/DX2 analytically ! ! A3 A(6,1,19) 112.4716 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5878 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 120.4488 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 117.573 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.0344 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 118.0787 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 120.503 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 123.9977 calculate D2E/DX2 analytically ! ! A11 A(3,4,16) 97.6435 calculate D2E/DX2 analytically ! ! A12 A(3,4,18) 122.2098 calculate D2E/DX2 analytically ! ! A13 A(9,4,18) 113.3632 calculate D2E/DX2 analytically ! ! A14 A(16,4,18) 100.1603 calculate D2E/DX2 analytically ! ! A15 A(2,7,5) 117.0384 calculate D2E/DX2 analytically ! ! A16 A(2,7,11) 121.6009 calculate D2E/DX2 analytically ! ! A17 A(5,7,11) 121.3606 calculate D2E/DX2 analytically ! ! A18 A(3,8,10) 121.6833 calculate D2E/DX2 analytically ! ! A19 A(3,8,12) 116.9637 calculate D2E/DX2 analytically ! ! A20 A(10,8,12) 121.3501 calculate D2E/DX2 analytically ! ! A21 A(8,10,11) 120.2221 calculate D2E/DX2 analytically ! ! A22 A(8,10,13) 121.8867 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 117.8898 calculate D2E/DX2 analytically ! ! A24 A(7,11,10) 120.8151 calculate D2E/DX2 analytically ! ! A25 A(7,11,14) 121.5223 calculate D2E/DX2 analytically ! ! A26 A(10,11,14) 117.662 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 130.4724 calculate D2E/DX2 analytically ! ! A28 A(4,16,15) 121.3622 calculate D2E/DX2 analytically ! ! A29 A(9,16,15) 113.8461 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -175.3544 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -2.7017 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 26.9944 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,7) -160.3529 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -1.2392 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) 171.6831 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,4) -174.0947 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,8) -1.1724 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,5) 6.9682 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,11) -173.1148 calculate D2E/DX2 analytically ! ! D11 D(3,2,7,5) 179.9091 calculate D2E/DX2 analytically ! ! D12 D(3,2,7,11) -0.174 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,9) -21.5311 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,16) 59.341 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,18) 166.4926 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,9) 165.7175 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,16) -113.4104 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,18) -6.2588 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,10) 1.9581 calculate D2E/DX2 analytically ! ! D20 D(2,3,8,12) -178.656 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,10) 174.9196 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,12) -5.6945 calculate D2E/DX2 analytically ! ! D23 D(3,4,16,15) -39.952 calculate D2E/DX2 analytically ! ! D24 D(18,4,16,15) -164.7314 calculate D2E/DX2 analytically ! ! D25 D(2,7,11,10) 0.8439 calculate D2E/DX2 analytically ! ! D26 D(2,7,11,14) -179.4659 calculate D2E/DX2 analytically ! ! D27 D(5,7,11,10) -179.2427 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,14) 0.4475 calculate D2E/DX2 analytically ! ! D29 D(3,8,10,11) -1.339 calculate D2E/DX2 analytically ! ! D30 D(3,8,10,13) 179.1011 calculate D2E/DX2 analytically ! ! D31 D(12,8,10,11) 179.3019 calculate D2E/DX2 analytically ! ! D32 D(12,8,10,13) -0.2579 calculate D2E/DX2 analytically ! ! D33 D(8,10,11,7) -0.0894 calculate D2E/DX2 analytically ! ! D34 D(8,10,11,14) -179.7913 calculate D2E/DX2 analytically ! ! D35 D(13,10,11,7) 179.4878 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) -0.2141 calculate D2E/DX2 analytically ! ! D37 D(17,15,16,4) 102.0719 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,9) 134.3265 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.623523 -0.710422 1.553029 2 6 0 -0.519800 -0.362226 0.874663 3 6 0 -0.733514 0.995917 0.382327 4 6 0 0.191526 1.979948 0.602690 5 1 0 -1.320602 -2.393447 0.856162 6 1 0 0.811790 -1.734063 1.851294 7 6 0 -1.489282 -1.382906 0.485238 8 6 0 -1.882242 1.239614 -0.484656 9 1 0 0.933466 1.948797 1.393118 10 6 0 -2.756216 0.255372 -0.800251 11 6 0 -2.552248 -1.088867 -0.300264 12 1 0 -2.011763 2.255126 -0.859981 13 1 0 -3.621314 0.436621 -1.434367 14 1 0 -3.279750 -1.849849 -0.583093 15 16 0 2.058472 -0.366315 -0.244916 16 8 0 1.815172 1.059755 -0.366855 17 8 0 1.787344 -1.432358 -1.152190 18 1 0 0.165146 2.925807 0.075306 19 1 0 1.206311 0.001693 2.125490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374267 0.000000 3 C 2.474609 1.460350 0.000000 4 C 2.885802 2.462871 1.368421 0.000000 5 H 2.664174 2.183457 3.472316 4.634367 0.000000 6 H 1.082704 2.146830 3.463903 3.967067 2.443802 7 C 2.460967 1.460594 2.498115 3.761343 1.089601 8 C 3.772752 2.503974 1.459665 2.455795 3.913101 9 H 2.681992 2.778777 2.169908 1.084538 4.921811 10 C 4.230050 2.861524 2.457279 3.692098 3.438158 11 C 3.696409 2.457500 2.849569 4.214409 2.134526 12 H 4.643472 3.476417 2.182397 2.658874 5.003207 13 H 5.315909 3.948311 3.457249 4.590120 4.306864 14 H 4.593132 3.457658 3.938748 5.303129 2.491027 15 S 2.325960 2.810865 3.169274 3.115906 4.091428 16 O 2.870454 3.002580 2.657283 2.103092 4.822183 17 O 3.032141 3.252111 3.821778 4.155727 3.823153 18 H 3.951701 3.452432 2.150890 1.083273 5.577782 19 H 1.083725 2.162513 2.791061 2.694847 3.705830 6 7 8 9 10 6 H 0.000000 7 C 2.698954 0.000000 8 C 4.642975 2.823601 0.000000 9 H 3.713245 4.218317 3.457917 0.000000 10 C 4.870237 2.437531 1.353574 4.614359 0.000000 11 C 4.045025 1.354019 2.429965 4.923936 1.448644 12 H 5.589016 3.913807 1.090372 3.720843 2.134665 13 H 5.929574 3.397222 2.138018 5.570221 1.087818 14 H 4.762389 2.136620 3.392270 6.007188 2.180183 15 S 2.796256 3.762066 4.262124 3.050989 4.886319 16 O 3.705722 4.196674 3.703660 2.159932 4.661808 17 O 3.172325 3.663317 4.588125 4.317396 4.859653 18 H 5.028586 4.633594 2.710831 1.811490 4.053663 19 H 1.801022 3.445833 4.229003 2.098101 4.932133 11 12 13 14 15 11 C 0.000000 12 H 3.433322 0.000000 13 H 2.180872 2.495503 0.000000 14 H 1.090113 4.305262 2.463590 0.000000 15 S 4.667320 4.880273 5.858282 5.550843 0.000000 16 O 4.867788 4.039495 5.575236 5.871182 1.451805 17 O 4.435743 5.302465 5.729422 5.116015 1.425870 18 H 4.862396 2.462419 4.776237 5.925174 3.811206 19 H 4.604385 4.934268 6.013959 5.557821 2.545669 16 17 18 19 16 O 0.000000 17 O 2.613073 0.000000 18 H 2.529871 4.809561 0.000000 19 H 2.775246 3.624539 3.719909 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 0.678346 -0.620545 1.546282 2 6 0 -0.489651 -0.335149 0.880743 3 6 0 -0.762707 0.998599 0.352369 4 6 0 0.129275 2.021948 0.524711 5 1 0 -1.214952 -2.393797 0.938973 6 1 0 0.909943 -1.627039 1.871214 7 6 0 -1.427864 -1.401901 0.541430 8 6 0 -1.935787 1.173642 -0.498432 9 1 0 0.886613 2.042052 1.300763 10 6 0 -2.778533 0.149026 -0.766957 11 6 0 -2.515585 -1.170954 -0.231159 12 1 0 -2.109841 2.171796 -0.901303 13 1 0 -3.661533 0.279151 -1.388831 14 1 0 -3.219629 -1.966226 -0.476538 15 16 0 2.065465 -0.279627 -0.289410 16 8 0 1.767312 1.132234 -0.449068 17 8 0 1.816931 -1.382116 -1.158808 18 1 0 0.057988 2.949627 -0.030094 19 1 0 1.245061 0.129513 2.085453 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574617 0.8107725 0.6888927 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 341.0626629185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_xylelene-SO2_endo_postfrozen_TS_opt.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) = -0.540825042788E-02 A.U. after 2 cycles NFock= 1 Conv=0.47D-09 -V/T= 0.9998 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=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.30D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.47 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 -- -1.16688 -1.09743 -1.08155 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02268 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21284 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28458 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30521 0.33599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.529589 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.808465 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141848 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.101575 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.838218 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826409 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.243005 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.079301 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848860 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.209038 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.058309 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856479 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846398 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857452 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808476 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645440 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621889 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852575 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826674 Mulliken charges: 1 1 C -0.529589 2 C 0.191535 3 C -0.141848 4 C -0.101575 5 H 0.161782 6 H 0.173591 7 C -0.243005 8 C -0.079301 9 H 0.151140 10 C -0.209038 11 C -0.058309 12 H 0.143521 13 H 0.153602 14 H 0.142548 15 S 1.191524 16 O -0.645440 17 O -0.621889 18 H 0.147425 19 H 0.173326 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.182672 2 C 0.191535 3 C -0.141848 4 C 0.196990 7 C -0.081223 8 C 0.064220 10 C -0.055436 11 C 0.084239 15 S 1.191524 16 O -0.645440 17 O -0.621889 APT charges: 1 1 C -0.820240 2 C 0.421722 3 C -0.389200 4 C 0.035232 5 H 0.181017 6 H 0.226175 7 C -0.377257 8 C 0.002235 9 H 0.133665 10 C -0.388786 11 C 0.092149 12 H 0.161269 13 H 0.194626 14 H 0.172866 15 S 1.084092 16 O -0.518840 17 O -0.584825 18 H 0.187686 19 H 0.186404 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.407661 2 C 0.421722 3 C -0.389200 4 C 0.356583 7 C -0.196240 8 C 0.163504 10 C -0.194160 11 C 0.265015 15 S 1.084092 16 O -0.518840 17 O -0.584825 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4334 Y= 1.3975 Z= 2.4954 Tot= 2.8928 N-N= 3.410626629185D+02 E-N=-6.107054684785D+02 KE=-3.438854507592D+01 Exact polarizability: 132.253 0.517 127.164 18.910 -2.748 59.993 Approx polarizability: 99.464 5.281 124.266 19.032 1.583 50.908 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 --- -333.3804 -1.6071 -0.9852 -0.3126 0.0157 0.7415 Low frequencies --- 1.7526 63.4644 84.1178 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2317312 16.0846879 44.7137876 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 -- -333.3804 63.4644 84.1178 Red. masses -- 7.0645 7.4397 5.2922 Frc consts -- 0.4626 0.0177 0.0221 IR Inten -- 32.7078 1.6153 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.01 -0.26 0.03 0.04 0.10 0.05 0.08 0.05 2 6 0.00 0.00 -0.06 0.03 0.02 0.10 0.06 0.05 0.01 3 6 0.03 -0.07 -0.04 0.06 -0.01 0.02 -0.01 0.06 0.08 4 6 0.32 -0.17 -0.22 0.01 0.02 0.07 0.01 0.06 0.03 5 1 0.00 0.02 0.02 -0.04 0.05 0.29 0.30 -0.05 -0.31 6 1 0.15 -0.02 -0.25 0.03 0.06 0.15 0.08 0.09 0.04 7 6 0.01 0.02 0.02 0.03 0.01 0.15 0.20 -0.02 -0.17 8 6 0.05 -0.01 0.01 0.16 -0.09 -0.15 -0.06 0.07 0.16 9 1 -0.05 0.00 0.14 -0.04 0.05 0.12 0.09 0.04 -0.05 10 6 0.00 0.00 0.02 0.21 -0.11 -0.18 0.06 0.01 0.01 11 6 -0.01 0.02 0.01 0.12 -0.06 0.00 0.22 -0.04 -0.20 12 1 0.05 0.00 0.02 0.21 -0.12 -0.26 -0.18 0.11 0.32 13 1 0.00 0.04 0.04 0.30 -0.18 -0.32 0.03 0.01 0.04 14 1 0.00 0.01 0.02 0.13 -0.07 0.01 0.34 -0.10 -0.38 15 16 -0.09 0.01 0.13 -0.10 -0.02 -0.04 -0.08 -0.02 0.00 16 8 -0.30 0.10 0.15 0.08 0.04 0.14 -0.11 -0.04 -0.13 17 8 -0.03 0.05 0.02 -0.42 0.14 -0.16 -0.17 -0.14 0.16 18 1 0.44 -0.26 -0.40 0.04 0.00 0.04 -0.04 0.06 0.05 19 1 -0.03 -0.04 0.06 0.07 0.06 0.03 -0.01 0.10 0.09 4 5 6 A A A Frequencies -- 115.1254 176.7603 224.0049 Red. masses -- 6.5551 8.9283 4.8680 Frc consts -- 0.0512 0.1644 0.1439 IR Inten -- 2.6394 1.3610 19.2223 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 2 6 -0.03 -0.02 0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 3 6 0.03 -0.01 0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 4 6 0.04 -0.03 0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 5 1 -0.25 0.06 0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 6 1 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 7 6 -0.10 0.03 0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 8 6 0.16 0.01 -0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 9 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 10 6 0.19 0.02 -0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 11 6 0.02 0.04 -0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 12 1 0.25 0.00 -0.11 -0.24 0.07 0.18 0.00 0.03 0.17 13 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 14 1 -0.01 0.08 -0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 15 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 16 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 17 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 18 1 0.06 0.00 0.23 -0.01 0.03 -0.21 0.27 -0.22 -0.34 19 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 7 8 9 A A A Frequencies -- 242.6798 295.1810 304.7021 Red. masses -- 3.9087 14.1901 9.0968 Frc consts -- 0.1356 0.7285 0.4976 IR Inten -- 0.1966 60.0989 71.1770 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.13 0.03 -0.01 0.03 -0.08 0.18 0.16 2 6 -0.09 0.02 0.09 0.04 -0.04 -0.02 -0.04 0.02 0.04 3 6 -0.10 0.02 0.11 -0.01 -0.01 0.04 -0.06 -0.02 -0.03 4 6 0.02 -0.04 -0.09 -0.09 0.02 0.09 0.04 -0.09 0.04 5 1 -0.28 0.10 0.37 0.02 -0.03 -0.10 0.06 -0.02 -0.14 6 1 0.05 -0.07 -0.24 0.01 0.00 0.07 -0.02 0.27 0.36 7 6 -0.15 0.05 0.16 0.02 0.00 -0.04 0.01 0.01 -0.05 8 6 -0.14 0.04 0.16 0.05 0.01 -0.05 -0.01 0.01 -0.07 9 1 0.07 -0.01 -0.14 0.09 -0.07 -0.09 -0.18 -0.11 0.26 10 6 0.04 -0.04 -0.13 0.02 0.04 -0.03 -0.07 0.04 0.02 11 6 0.03 -0.03 -0.12 -0.04 0.06 0.06 -0.01 0.03 -0.02 12 1 -0.27 0.09 0.36 0.15 -0.01 -0.15 0.04 0.00 -0.11 13 1 0.14 -0.07 -0.27 0.07 0.02 -0.11 -0.12 0.04 0.09 14 1 0.12 -0.07 -0.25 -0.12 0.09 0.15 0.03 0.01 -0.07 15 16 0.12 0.01 -0.01 0.21 -0.09 0.32 0.31 -0.01 -0.18 16 8 0.08 0.01 -0.03 -0.27 -0.22 -0.48 -0.34 -0.09 0.25 17 8 -0.06 0.01 0.03 -0.15 0.34 -0.22 -0.12 -0.06 0.02 18 1 0.04 -0.09 -0.18 -0.20 0.09 0.21 0.22 -0.11 -0.02 19 1 0.07 -0.08 -0.11 -0.10 0.00 0.15 -0.05 0.33 -0.09 10 11 12 A A A Frequencies -- 348.7659 420.3110 434.7207 Red. masses -- 2.7515 2.6372 2.5785 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2574 2.7052 9.3396 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.24 -0.05 -0.11 -0.11 -0.05 0.08 0.02 -0.02 2 6 -0.06 -0.01 -0.04 -0.06 0.15 -0.01 0.03 -0.07 0.03 3 6 -0.05 -0.01 -0.03 0.01 0.13 -0.09 0.09 -0.11 -0.12 4 6 0.10 -0.17 0.16 0.11 0.02 0.09 -0.10 0.02 0.02 5 1 -0.03 -0.01 0.04 0.12 0.10 0.12 -0.26 0.04 0.27 6 1 0.17 0.34 0.15 -0.32 -0.22 -0.22 0.11 0.07 0.12 7 6 -0.03 -0.03 0.01 0.03 0.06 0.06 -0.10 0.02 0.13 8 6 -0.05 0.01 -0.01 -0.03 -0.02 -0.09 0.06 -0.01 -0.05 9 1 0.04 -0.44 0.24 0.01 -0.21 0.20 -0.11 0.07 0.03 10 6 -0.02 -0.02 -0.01 -0.04 -0.07 0.10 -0.08 0.08 0.10 11 6 -0.02 -0.02 -0.01 0.07 -0.10 -0.03 0.09 0.01 -0.15 12 1 -0.06 0.01 0.01 -0.10 -0.07 -0.17 0.07 0.03 0.02 13 1 -0.02 -0.04 -0.02 -0.16 -0.09 0.26 -0.29 0.19 0.41 14 1 -0.02 -0.02 -0.02 0.22 -0.19 -0.15 0.26 -0.05 -0.46 15 16 -0.03 -0.01 0.02 0.02 0.00 0.01 -0.01 0.00 0.01 16 8 0.09 0.02 -0.07 -0.02 -0.01 -0.03 -0.01 -0.01 -0.01 17 8 0.03 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 18 1 0.29 -0.05 0.34 0.32 0.10 0.21 -0.21 0.04 0.08 19 1 -0.12 0.43 -0.14 0.06 -0.33 0.07 0.09 0.11 -0.14 13 14 15 A A A Frequencies -- 448.0391 490.0898 558.0262 Red. masses -- 2.8205 4.8934 6.7870 Frc consts -- 0.3336 0.6925 1.2452 IR Inten -- 6.1143 0.6693 1.6886 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 -0.07 -0.13 0.12 -0.13 0.14 0.03 0.10 2 6 -0.12 0.03 0.21 -0.16 -0.04 -0.11 0.14 0.07 0.05 3 6 -0.11 0.01 0.19 0.15 0.10 0.08 0.15 0.04 0.07 4 6 -0.03 -0.02 -0.02 0.07 0.21 0.00 0.12 0.10 0.07 5 1 0.19 -0.09 -0.37 -0.05 -0.11 0.03 -0.13 0.30 -0.09 6 1 0.17 0.00 -0.23 0.02 0.21 0.01 0.11 0.03 0.13 7 6 0.02 -0.01 -0.06 -0.13 -0.16 -0.02 -0.11 0.30 -0.15 8 6 0.09 -0.05 -0.12 0.17 -0.04 0.10 0.02 -0.34 0.11 9 1 -0.08 0.11 0.02 0.14 0.40 -0.09 0.13 0.12 0.07 10 6 -0.07 0.04 0.07 0.16 -0.05 0.14 -0.22 -0.12 -0.12 11 6 0.00 0.01 -0.03 -0.11 -0.18 -0.05 -0.24 -0.08 -0.14 12 1 0.36 -0.14 -0.46 0.10 -0.08 0.02 0.01 -0.31 0.13 13 1 -0.09 0.07 0.10 0.16 0.12 0.15 -0.17 0.14 -0.13 14 1 0.13 -0.04 -0.23 -0.16 -0.07 -0.18 -0.10 -0.23 0.00 15 16 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 16 8 0.06 0.01 -0.03 -0.03 -0.01 0.01 0.00 0.00 -0.01 17 8 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 18 1 0.07 -0.16 -0.26 -0.12 0.15 -0.09 0.07 0.11 0.10 19 1 0.04 0.01 -0.02 -0.27 0.30 -0.23 0.14 0.03 0.10 16 17 18 A A A Frequencies -- 702.8151 711.0880 747.7969 Red. masses -- 1.1917 2.2637 1.1285 Frc consts -- 0.3468 0.6744 0.3718 IR Inten -- 23.5801 0.2270 5.8841 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 2 6 0.02 -0.01 -0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 3 6 -0.03 0.02 0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 4 6 0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 0.01 5 1 0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 6 1 -0.06 0.02 0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 7 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 8 6 -0.01 0.00 -0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 9 1 0.46 -0.23 -0.45 0.09 -0.10 -0.08 -0.12 0.07 0.12 10 6 -0.03 0.01 0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 11 6 0.01 0.00 -0.01 -0.04 0.01 0.05 0.00 0.00 0.01 12 1 0.17 -0.08 -0.27 -0.13 0.06 0.22 0.06 -0.03 -0.11 13 1 0.05 -0.04 -0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 14 1 0.10 -0.04 -0.13 0.04 -0.01 -0.08 0.06 -0.03 -0.09 15 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 16 8 -0.02 0.00 0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 17 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 18 1 -0.36 0.21 0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 19 1 0.03 0.01 -0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 19 20 21 A A A Frequencies -- 812.5977 821.9239 853.9936 Red. masses -- 1.2638 5.8126 2.9234 Frc consts -- 0.4917 2.3136 1.2561 IR Inten -- 41.5374 3.1831 32.5593 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.14 0.00 0.09 0.10 -0.07 0.07 2 6 0.03 -0.01 -0.05 0.10 0.05 0.06 0.06 -0.10 0.07 3 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 0.01 0.14 -0.01 4 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 0.07 0.13 -0.01 5 1 0.13 -0.05 -0.20 0.01 0.23 0.01 -0.17 -0.18 0.00 6 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 0.55 0.02 -0.03 7 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 -0.05 -0.16 0.00 8 6 -0.04 0.02 0.05 0.02 0.23 -0.06 -0.10 0.08 -0.08 9 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 0.12 -0.15 -0.03 10 6 -0.03 0.01 0.05 0.28 -0.04 0.20 -0.06 0.01 -0.03 11 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 -0.03 -0.03 -0.01 12 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 -0.15 0.03 -0.18 13 1 0.33 -0.13 -0.48 0.26 0.07 0.19 -0.06 -0.13 -0.06 14 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 -0.10 0.05 -0.08 15 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.03 -0.01 16 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 -0.12 0.02 17 8 0.00 -0.02 -0.01 0.00 0.01 0.00 0.01 0.08 0.05 18 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 0.52 0.14 -0.02 19 1 -0.20 0.00 0.24 0.30 -0.15 0.12 0.11 0.12 -0.17 22 23 24 A A A Frequencies -- 894.1078 898.2753 948.7373 Red. masses -- 2.8541 1.9859 1.5131 Frc consts -- 1.3443 0.9441 0.8024 IR Inten -- 58.9345 44.5730 4.0294 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.04 0.09 0.02 2 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 0.02 0.02 0.00 3 6 -0.04 0.06 0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 4 6 0.05 0.06 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 5 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 -0.10 -0.04 0.11 6 1 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.07 -0.16 7 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 -0.01 -0.08 -0.02 8 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 -0.03 0.04 -0.08 9 1 0.01 0.10 0.04 -0.10 0.01 0.11 0.22 0.48 -0.12 10 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 11 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 12 1 -0.31 0.12 0.20 0.23 -0.10 -0.41 -0.16 0.09 0.12 13 1 -0.26 0.01 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 14 1 0.03 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 15 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 16 8 -0.01 0.20 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 17 8 -0.02 -0.13 -0.09 -0.01 -0.08 -0.05 0.00 0.00 0.00 18 1 -0.08 0.15 0.15 -0.01 0.14 0.15 -0.32 -0.21 -0.22 19 1 -0.20 0.02 0.25 0.10 -0.07 0.04 0.34 -0.27 0.13 25 26 27 A A A Frequencies -- 958.9869 962.0402 985.2735 Red. masses -- 1.5531 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9149 2.9381 2.9920 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.12 0.02 0.00 0.02 0.01 -0.01 -0.01 0.00 2 6 0.03 0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 0.02 3 6 -0.02 0.00 0.00 -0.04 0.02 0.03 0.01 -0.01 -0.02 4 6 -0.03 0.03 -0.05 -0.04 0.03 -0.07 0.01 0.00 0.01 5 1 0.06 -0.16 -0.21 -0.22 0.03 0.27 -0.21 0.10 0.34 6 1 -0.39 -0.10 -0.21 -0.10 -0.02 -0.04 0.07 0.01 -0.02 7 6 -0.05 -0.09 0.06 0.04 -0.05 -0.06 0.06 -0.01 -0.09 8 6 0.00 -0.03 0.08 0.10 -0.07 -0.06 -0.05 0.02 0.06 9 1 -0.14 -0.24 0.09 -0.10 -0.36 0.03 0.00 0.05 0.01 10 6 0.02 0.01 -0.06 -0.03 0.02 0.05 0.07 -0.03 -0.11 11 6 0.00 0.01 -0.02 -0.04 0.04 0.05 -0.08 0.03 0.13 12 1 0.23 -0.09 -0.17 -0.25 0.10 0.49 0.16 -0.07 -0.25 13 1 -0.14 0.19 0.22 0.19 0.03 -0.25 -0.27 0.09 0.41 14 1 -0.13 0.11 -0.03 0.17 -0.03 -0.33 0.36 -0.16 -0.51 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 17 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 0.19 0.11 0.11 0.22 0.16 0.17 -0.03 -0.01 -0.01 19 1 0.37 -0.34 0.22 0.13 -0.08 0.00 0.01 0.04 -0.08 28 29 30 A A A Frequencies -- 1037.4763 1054.7682 1106.1938 Red. masses -- 1.3557 1.2913 1.7958 Frc consts -- 0.8597 0.8464 1.2947 IR Inten -- 112.2591 6.1933 5.1993 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 -0.02 0.00 2 6 -0.03 0.01 0.04 0.00 0.00 0.01 0.01 0.04 0.00 3 6 0.00 0.00 0.00 0.02 -0.01 -0.04 0.02 -0.02 0.02 4 6 0.00 0.02 0.00 -0.09 0.03 0.08 -0.01 0.01 -0.01 5 1 -0.07 0.00 0.07 0.00 0.00 -0.01 0.50 0.15 0.30 6 1 -0.39 0.06 0.52 -0.08 0.00 0.05 0.05 0.02 0.04 7 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 -0.05 0.03 8 6 0.00 0.01 -0.01 0.01 -0.01 0.01 0.01 0.06 -0.01 9 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 -0.02 -0.05 0.00 10 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 0.11 -0.09 11 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.16 0.02 12 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 0.46 0.25 0.25 13 1 -0.01 -0.01 0.01 0.01 0.04 0.01 -0.03 0.32 -0.11 14 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 -0.27 0.12 15 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 16 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 17 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 18 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 0.05 0.02 0.02 19 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 -0.05 0.03 0.00 31 32 33 A A A Frequencies -- 1167.2142 1185.7811 1194.5102 Red. masses -- 1.3588 13.5034 1.0618 Frc consts -- 1.0907 11.1867 0.8927 IR Inten -- 6.2915 185.3216 2.8686 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 2 6 -0.02 -0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 3 6 0.05 -0.05 0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 4 6 0.00 0.04 -0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 5 1 -0.28 -0.06 -0.16 0.05 0.02 0.07 -0.24 -0.12 -0.12 6 1 -0.18 -0.03 -0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 7 6 -0.01 0.06 -0.02 0.01 -0.01 0.00 0.02 0.00 0.01 8 6 -0.01 0.07 -0.03 0.00 -0.03 0.01 0.01 0.01 0.00 9 1 -0.02 -0.05 0.02 -0.21 0.15 0.18 0.01 0.04 0.00 10 6 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 12 1 0.27 0.17 0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 13 1 -0.13 -0.54 0.07 0.07 0.31 -0.04 0.14 0.62 -0.08 14 1 0.31 -0.38 0.31 -0.05 0.08 -0.05 0.34 -0.41 0.34 15 16 0.00 0.01 0.01 0.01 0.40 0.16 0.00 -0.01 0.00 16 8 0.00 -0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 17 8 0.00 -0.02 -0.01 -0.10 -0.45 -0.35 0.00 0.01 0.01 18 1 0.16 0.09 0.07 -0.16 0.01 0.11 -0.03 -0.01 -0.01 19 1 0.05 -0.04 0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 34 35 36 A A A Frequencies -- 1272.7776 1307.3453 1322.7600 Red. masses -- 1.3231 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4723 20.4036 25.6491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 -0.02 0.00 -0.01 -0.02 0.01 -0.01 2 6 -0.04 -0.10 0.00 -0.04 0.02 -0.03 -0.03 -0.06 -0.01 3 6 0.06 -0.05 0.06 -0.03 0.04 -0.03 -0.04 -0.03 -0.02 4 6 -0.01 0.03 -0.02 0.00 0.00 0.01 -0.02 -0.02 0.00 5 1 0.57 0.27 0.30 0.07 0.03 0.04 0.08 0.06 0.04 6 1 -0.07 0.00 -0.02 0.52 0.24 0.34 0.14 0.08 0.10 7 6 -0.01 0.03 -0.01 -0.03 -0.03 -0.01 0.01 0.04 0.00 8 6 0.00 0.03 -0.01 0.04 -0.02 0.03 -0.03 -0.01 -0.02 9 1 -0.01 -0.08 0.01 -0.03 -0.14 0.03 0.12 0.58 -0.16 10 6 -0.01 0.02 -0.01 0.01 0.01 0.01 0.01 -0.05 0.02 11 6 -0.01 0.03 -0.01 -0.01 0.04 -0.01 0.01 0.02 0.00 12 1 -0.54 -0.19 -0.31 0.08 0.00 0.05 0.20 0.07 0.11 13 1 -0.03 -0.08 0.00 -0.03 -0.19 0.03 0.07 0.20 -0.01 14 1 0.05 -0.04 0.04 0.14 -0.15 0.13 -0.05 0.10 -0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.05 0.03 -0.18 -0.08 -0.12 0.47 0.22 0.32 19 1 0.09 -0.11 0.05 0.30 -0.44 0.26 0.13 -0.20 0.10 37 38 39 A A A Frequencies -- 1359.2546 1382.5825 1446.7028 Red. masses -- 1.8923 1.9371 6.5336 Frc consts -- 2.0599 2.1816 8.0567 IR Inten -- 5.7104 10.9689 22.7878 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 0.04 -0.07 0.00 -0.05 -0.05 -0.03 -0.03 2 6 0.04 0.09 0.01 0.04 0.09 -0.01 0.11 0.36 -0.02 3 6 -0.08 0.04 -0.07 0.06 -0.06 0.05 0.23 -0.24 0.22 4 6 -0.04 -0.07 0.00 -0.06 -0.06 -0.02 -0.05 0.00 -0.03 5 1 0.20 0.04 0.12 -0.42 -0.20 -0.22 0.05 -0.02 0.04 6 1 -0.14 -0.11 -0.10 0.23 0.15 0.15 0.23 0.12 0.10 7 6 -0.08 -0.10 -0.02 0.05 0.02 0.03 -0.16 -0.18 -0.06 8 6 0.09 -0.04 0.07 0.05 0.03 0.03 -0.20 0.03 -0.15 9 1 0.06 0.42 -0.13 0.00 0.18 -0.07 -0.02 -0.11 0.01 10 6 0.03 0.07 0.00 -0.04 0.13 -0.06 0.06 -0.16 0.08 11 6 -0.04 0.06 -0.04 0.01 -0.13 0.04 0.00 0.18 -0.05 12 1 -0.13 -0.11 -0.05 -0.46 -0.17 -0.25 0.01 0.05 0.00 13 1 -0.08 -0.42 0.06 -0.09 -0.17 -0.01 0.15 0.39 -0.01 14 1 0.25 -0.31 0.25 -0.13 0.06 -0.10 0.26 -0.20 0.23 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.24 0.08 0.20 0.26 0.08 0.18 0.22 0.05 0.11 19 1 -0.15 0.24 -0.11 0.04 -0.16 0.09 -0.06 0.04 -0.02 40 41 42 A A A Frequencies -- 1575.3047 1650.1769 1661.8869 Red. masses -- 8.4157 9.6652 9.8383 Frc consts -- 12.3047 15.5069 16.0093 IR Inten -- 116.1763 76.1081 9.7610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 0.08 -0.01 0.05 2 6 0.34 -0.20 0.24 0.43 -0.04 0.24 -0.08 0.02 -0.04 3 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 -0.15 -0.18 -0.03 4 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 0.14 0.16 0.04 5 1 0.21 0.13 0.09 0.11 -0.01 0.06 -0.05 0.15 -0.07 6 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 -0.04 0.00 7 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 -0.31 0.07 -0.22 8 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 -0.24 -0.29 -0.08 9 1 -0.21 0.06 0.01 0.18 -0.04 0.10 0.11 -0.02 0.07 10 6 0.07 0.08 0.02 0.04 0.02 0.02 0.21 0.40 0.03 11 6 0.09 -0.02 0.06 -0.14 0.04 -0.10 0.31 -0.18 0.25 12 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 -0.03 -0.19 0.05 13 1 0.07 0.08 0.01 0.00 -0.11 0.04 0.17 0.10 0.09 14 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 0.18 0.03 0.11 15 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 -0.01 0.08 -0.06 19 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 0.05 0.04 0.02 43 44 45 A A A Frequencies -- 1735.5650 2708.0724 2717.0927 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0526 4.7361 4.7625 IR Inten -- 37.1586 39.7796 50.7780 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 0.00 0.00 0.00 -0.02 -0.08 -0.02 2 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.02 0.00 -0.05 0.04 -0.07 0.00 0.00 0.00 5 1 -0.04 -0.18 0.03 0.00 0.01 0.00 0.01 -0.06 0.02 6 1 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.16 0.53 -0.20 7 6 0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 0.00 8 6 -0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 -0.01 0.02 0.56 0.06 0.56 0.01 0.00 0.01 10 6 0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.10 -0.13 0.10 -0.01 0.05 -0.02 0.00 -0.01 0.00 13 1 0.08 -0.22 0.12 0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.02 -0.26 0.08 0.00 0.00 0.00 0.01 0.02 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.02 0.01 0.01 -0.53 0.29 0.00 0.00 0.00 19 1 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.44 0.52 0.42 46 47 48 A A A Frequencies -- 2744.2739 2747.3618 2756.1447 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8646 53.2186 80.6784 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 6 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 7 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 8 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 9 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 10 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 11 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 12 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 13 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 14 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 19 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 49 50 51 A A A Frequencies -- 2761.7994 2765.5218 2775.9044 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7553 4.8363 4.7822 IR Inten -- 212.3477 203.0937 125.3306 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 5 1 0.04 -0.17 0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 6 1 0.02 -0.08 0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 7 6 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 8 6 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 9 1 -0.38 -0.01 -0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 10 6 0.02 0.00 0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 11 6 0.01 0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 12 1 -0.01 0.07 -0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 13 1 -0.23 0.03 -0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 14 1 -0.14 -0.16 -0.05 0.21 0.23 0.07 0.08 0.09 0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 -0.61 0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 19 1 0.03 0.04 0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.858492225.952772619.77095 X 0.99948 0.01443 0.02897 Y -0.01347 0.99936 -0.03329 Z -0.02944 0.03288 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65746 0.81077 0.68889 1 imaginary frequencies ignored. Zero-point vibrational energy 346558.7 (Joules/Mol) 82.82952 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.31 121.03 165.64 254.32 322.29 (Kelvin) 349.16 424.70 438.40 501.80 604.73 625.47 644.63 705.13 802.87 1011.19 1023.10 1075.91 1169.15 1182.56 1228.70 1286.42 1292.42 1365.02 1379.77 1384.16 1417.59 1492.70 1517.57 1591.56 1679.36 1706.07 1718.63 1831.24 1880.98 1903.15 1955.66 1989.23 2081.48 2266.51 2374.23 2391.08 2497.09 3896.31 3909.29 3948.39 3952.84 3965.47 3973.61 3978.96 3993.90 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142192 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095967 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137728 Sum of electronic and thermal Free Energies= 0.090559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.188 99.275 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.780 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.181 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.805 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.721698D-44 -44.141645 -101.639893 Total V=0 0.373892D+17 16.572746 38.160157 Vib (Bot) 0.934586D-58 -58.029381 -133.617587 Vib (Bot) 1 0.325249D+01 0.512216 1.179420 Vib (Bot) 2 0.244667D+01 0.388576 0.894730 Vib (Bot) 3 0.177705D+01 0.249700 0.574955 Vib (Bot) 4 0.113755D+01 0.055970 0.128876 Vib (Bot) 5 0.881539D+00 -0.054758 -0.126086 Vib (Bot) 6 0.806991D+00 -0.093131 -0.214443 Vib (Bot) 7 0.646008D+00 -0.189762 -0.436943 Vib (Bot) 8 0.622479D+00 -0.205876 -0.474046 Vib (Bot) 9 0.529430D+00 -0.276191 -0.635954 Vib (Bot) 10 0.417661D+00 -0.379176 -0.873084 Vib (Bot) 11 0.399326D+00 -0.398672 -0.917977 Vib (Bot) 12 0.383359D+00 -0.416394 -0.958783 Vib (Bot) 13 0.338291D+00 -0.470710 -1.083849 Vib (Bot) 14 0.279057D+00 -0.554307 -1.276339 Vib (V=0) 0.484183D+03 2.685010 6.182464 Vib (V=0) 1 0.379070D+01 0.578719 1.332550 Vib (V=0) 2 0.299724D+01 0.476722 1.097693 Vib (V=0) 3 0.234605D+01 0.370338 0.852734 Vib (V=0) 4 0.174258D+01 0.241194 0.555370 Vib (V=0) 5 0.151347D+01 0.179972 0.414402 Vib (V=0) 6 0.144933D+01 0.161168 0.371104 Vib (V=0) 7 0.131690D+01 0.119553 0.275281 Vib (V=0) 8 0.129842D+01 0.113416 0.261151 Vib (V=0) 9 0.122821D+01 0.089274 0.205561 Vib (V=0) 10 0.115149D+01 0.061261 0.141058 Vib (V=0) 11 0.113989D+01 0.056864 0.130933 Vib (V=0) 12 0.113005D+01 0.053098 0.122263 Vib (V=0) 13 0.110369D+01 0.042847 0.098659 Vib (V=0) 14 0.107260D+01 0.030439 0.070087 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902032D+06 5.955222 13.712405 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000991 0.000004701 0.000005714 2 6 -0.000007091 -0.000000001 -0.000003971 3 6 -0.000009683 -0.000008867 0.000002273 4 6 0.000010106 0.000005442 0.000001214 5 1 -0.000000197 0.000000102 0.000000668 6 1 -0.000000031 -0.000000140 -0.000000560 7 6 0.000001641 -0.000000305 0.000000152 8 6 0.000001888 0.000000837 0.000002007 9 1 -0.000000133 -0.000001523 0.000000241 10 6 -0.000000836 -0.000002051 0.000000113 11 6 -0.000000642 0.000001312 -0.000001259 12 1 0.000000031 -0.000000020 0.000000222 13 1 0.000000207 -0.000000154 -0.000000155 14 1 -0.000000039 0.000000139 0.000000102 15 16 0.000003712 -0.000006952 -0.000003141 16 8 0.000005216 0.000004069 -0.000002299 17 8 0.000001524 0.000000223 -0.000001038 18 1 -0.000004383 0.000003453 -0.000000207 19 1 -0.000000298 -0.000000265 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010106 RMS 0.000003275 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020607 RMS 0.000004184 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 --- -0.03906 0.00557 0.00702 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02664 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03445 0.06439 0.07426 0.08136 0.08681 Eigenvalues --- 0.09753 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13954 0.14789 0.14969 0.16478 Eigenvalues --- 0.19683 0.24028 0.26151 0.26251 0.26430 Eigenvalues --- 0.26930 0.27281 0.27437 0.28033 0.28420 Eigenvalues --- 0.31185 0.40346 0.41841 0.44154 0.46893 Eigenvalues --- 0.49350 0.60788 0.64174 0.67705 0.70873 Eigenvalues --- 0.89972 Eigenvectors required to have negative eigenvalues: R9 D3 D13 D16 D4 1 0.70901 -0.30536 0.29623 0.25696 -0.23907 R15 R19 A27 R1 D2 1 0.17509 -0.14829 0.13239 -0.12577 0.11684 Angle between quadratic step and forces= 82.05 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59699 0.00000 0.00000 0.00002 0.00002 2.59701 R2 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R3 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R4 2.75966 0.00000 0.00000 -0.00003 -0.00003 2.75963 R5 2.76012 0.00000 0.00000 -0.00001 -0.00001 2.76011 R6 2.58594 0.00001 0.00000 0.00004 0.00004 2.58598 R7 2.75837 0.00000 0.00000 -0.00002 -0.00002 2.75835 R8 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R9 3.97427 0.00001 0.00000 -0.00014 -0.00014 3.97413 R10 2.04709 0.00000 0.00000 0.00001 0.00001 2.04710 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.55873 0.00000 0.00000 0.00001 0.00001 2.55873 R13 2.55788 0.00000 0.00000 0.00001 0.00001 2.55789 R14 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R15 4.08168 0.00000 0.00000 -0.00015 -0.00015 4.08153 R16 2.73754 0.00000 0.00000 -0.00001 -0.00001 2.73753 R17 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R18 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R19 2.74351 0.00001 0.00000 0.00004 0.00004 2.74355 R20 2.69450 0.00000 0.00000 0.00000 0.00000 2.69451 A1 2.11787 0.00000 0.00000 -0.00001 -0.00001 2.11786 A2 2.14320 0.00000 0.00000 -0.00001 -0.00001 2.14319 A3 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A4 2.12211 -0.00001 0.00000 -0.00003 -0.00003 2.12208 A5 2.10223 0.00000 0.00000 0.00002 0.00002 2.10224 A6 2.05204 0.00000 0.00000 0.00001 0.00001 2.05205 A7 2.11245 0.00000 0.00000 -0.00001 -0.00001 2.11244 A8 2.06086 0.00000 0.00000 0.00000 0.00000 2.06087 A9 2.10317 0.00000 0.00000 0.00000 0.00000 2.10318 A10 2.16417 0.00000 0.00000 -0.00001 -0.00001 2.16416 A11 1.70420 0.00002 0.00000 0.00008 0.00008 1.70428 A12 2.13296 0.00000 0.00000 -0.00004 -0.00004 2.13293 A13 1.97856 0.00000 0.00000 0.00004 0.00004 1.97860 A14 1.74813 -0.00001 0.00000 0.00006 0.00006 1.74819 A15 2.04271 0.00000 0.00000 0.00001 0.00001 2.04271 A16 2.12234 0.00000 0.00000 -0.00001 -0.00001 2.12233 A17 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A18 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A19 2.04140 0.00000 0.00000 0.00001 0.00001 2.04141 A20 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A21 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A22 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A23 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A24 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A25 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A26 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A27 2.27717 0.00000 0.00000 -0.00002 -0.00002 2.27715 A28 2.11817 0.00001 0.00000 0.00000 0.00000 2.11817 A29 1.98699 0.00001 0.00000 -0.00001 -0.00001 1.98698 D1 -3.06051 0.00000 0.00000 -0.00001 -0.00001 -3.06052 D2 -0.04715 0.00000 0.00000 0.00000 0.00000 -0.04716 D3 0.47114 0.00000 0.00000 0.00006 0.00006 0.47120 D4 -2.79869 0.00000 0.00000 0.00006 0.00006 -2.79862 D5 -0.02163 0.00000 0.00000 0.00009 0.00009 -0.02154 D6 2.99644 0.00000 0.00000 0.00006 0.00006 2.99649 D7 -3.03853 0.00000 0.00000 0.00008 0.00008 -3.03844 D8 -0.02046 0.00000 0.00000 0.00005 0.00005 -0.02041 D9 0.12162 0.00000 0.00000 -0.00001 -0.00001 0.12161 D10 -3.02142 0.00000 0.00000 -0.00003 -0.00003 -3.02145 D11 3.14001 0.00000 0.00000 -0.00001 -0.00001 3.14000 D12 -0.00304 0.00000 0.00000 -0.00002 -0.00002 -0.00306 D13 -0.37579 0.00000 0.00000 -0.00011 -0.00011 -0.37590 D14 1.03570 0.00001 0.00000 -0.00008 -0.00008 1.03562 D15 2.90584 0.00001 0.00000 0.00004 0.00004 2.90588 D16 2.89232 0.00000 0.00000 -0.00008 -0.00008 2.89224 D17 -1.97939 0.00001 0.00000 -0.00005 -0.00005 -1.97943 D18 -0.10924 0.00001 0.00000 0.00007 0.00007 -0.10917 D19 0.03417 0.00000 0.00000 -0.00005 -0.00005 0.03413 D20 -3.11814 0.00000 0.00000 -0.00004 -0.00004 -3.11818 D21 3.05292 0.00000 0.00000 -0.00008 -0.00008 3.05284 D22 -0.09939 0.00000 0.00000 -0.00008 -0.00008 -0.09946 D23 -0.69729 0.00000 0.00000 0.00001 0.00001 -0.69728 D24 -2.87511 0.00000 0.00000 0.00001 0.00001 -2.87509 D25 0.01473 0.00000 0.00000 -0.00001 -0.00001 0.01472 D26 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D27 -3.12838 0.00000 0.00000 -0.00002 -0.00002 -3.12840 D28 0.00781 0.00000 0.00000 -0.00001 -0.00001 0.00780 D29 -0.02337 0.00000 0.00000 0.00001 0.00001 -0.02336 D30 3.12590 0.00000 0.00000 0.00001 0.00001 3.12592 D31 3.12941 0.00000 0.00000 0.00001 0.00001 3.12942 D32 -0.00450 0.00000 0.00000 0.00001 0.00001 -0.00449 D33 -0.00156 0.00000 0.00000 0.00001 0.00001 -0.00155 D34 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13795 D35 3.13265 0.00000 0.00000 0.00001 0.00001 3.13267 D36 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00373 D37 1.78149 0.00000 0.00000 0.00006 0.00006 1.78155 D38 2.34444 0.00000 0.00000 0.00007 0.00007 2.34451 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000256 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-1.060984D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3743 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0827 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0837 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4603 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4606 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3684 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4597 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0845 -DE/DX = 0.0 ! ! R9 R(4,16) 2.1031 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0833 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0896 -DE/DX = 0.0 ! ! R12 R(7,11) 1.354 -DE/DX = 0.0 ! ! R13 R(8,10) 1.3536 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0904 -DE/DX = 0.0 ! ! R15 R(9,16) 2.1599 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4486 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0878 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0901 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.3453 -DE/DX = 0.0 ! ! A2 A(2,1,19) 122.7962 -DE/DX = 0.0 ! ! A3 A(6,1,19) 112.4716 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5878 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.4488 -DE/DX = 0.0 ! ! A6 A(3,2,7) 117.573 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.0344 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.0787 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.503 -DE/DX = 0.0 ! ! A10 A(3,4,9) 123.9977 -DE/DX = 0.0 ! ! A11 A(3,4,16) 97.6435 -DE/DX = 0.0 ! ! A12 A(3,4,18) 122.2098 -DE/DX = 0.0 ! ! A13 A(9,4,18) 113.3632 -DE/DX = 0.0 ! ! A14 A(16,4,18) 100.1603 -DE/DX = 0.0 ! ! A15 A(2,7,5) 117.0384 -DE/DX = 0.0 ! ! A16 A(2,7,11) 121.6009 -DE/DX = 0.0 ! ! A17 A(5,7,11) 121.3606 -DE/DX = 0.0 ! ! A18 A(3,8,10) 121.6833 -DE/DX = 0.0 ! ! A19 A(3,8,12) 116.9637 -DE/DX = 0.0 ! ! A20 A(10,8,12) 121.3501 -DE/DX = 0.0 ! ! A21 A(8,10,11) 120.2221 -DE/DX = 0.0 ! ! A22 A(8,10,13) 121.8867 -DE/DX = 0.0 ! ! A23 A(11,10,13) 117.8898 -DE/DX = 0.0 ! ! A24 A(7,11,10) 120.8151 -DE/DX = 0.0 ! ! A25 A(7,11,14) 121.5223 -DE/DX = 0.0 ! ! A26 A(10,11,14) 117.662 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.4724 -DE/DX = 0.0 ! ! A28 A(4,16,15) 121.3622 -DE/DX = 0.0 ! ! A29 A(9,16,15) 113.8461 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -175.3544 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -2.7017 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 26.9944 -DE/DX = 0.0 ! ! D4 D(19,1,2,7) -160.3529 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -1.2392 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) 171.6831 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) -174.0947 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) -1.1724 -DE/DX = 0.0 ! ! D9 D(1,2,7,5) 6.9682 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) -173.1148 -DE/DX = 0.0 ! ! D11 D(3,2,7,5) 179.9091 -DE/DX = 0.0 ! ! D12 D(3,2,7,11) -0.174 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) -21.5311 -DE/DX = 0.0 ! ! D14 D(2,3,4,16) 59.341 -DE/DX = 0.0 ! ! D15 D(2,3,4,18) 166.4926 -DE/DX = 0.0 ! ! D16 D(8,3,4,9) 165.7175 -DE/DX = 0.0 ! ! D17 D(8,3,4,16) -113.4104 -DE/DX = 0.0 ! ! D18 D(8,3,4,18) -6.2588 -DE/DX = 0.0 ! ! D19 D(2,3,8,10) 1.9581 -DE/DX = 0.0 ! ! D20 D(2,3,8,12) -178.656 -DE/DX = 0.0 ! ! D21 D(4,3,8,10) 174.9196 -DE/DX = 0.0 ! ! D22 D(4,3,8,12) -5.6945 -DE/DX = 0.0 ! ! D23 D(3,4,16,15) -39.952 -DE/DX = 0.0 ! ! D24 D(18,4,16,15) -164.7314 -DE/DX = 0.0 ! ! D25 D(2,7,11,10) 0.8439 -DE/DX = 0.0 ! ! D26 D(2,7,11,14) -179.4659 -DE/DX = 0.0 ! ! D27 D(5,7,11,10) -179.2427 -DE/DX = 0.0 ! ! D28 D(5,7,11,14) 0.4475 -DE/DX = 0.0 ! ! D29 D(3,8,10,11) -1.339 -DE/DX = 0.0 ! ! D30 D(3,8,10,13) 179.1011 -DE/DX = 0.0 ! ! D31 D(12,8,10,11) 179.3019 -DE/DX = 0.0 ! ! D32 D(12,8,10,13) -0.2579 -DE/DX = 0.0 ! ! D33 D(8,10,11,7) -0.0894 -DE/DX = 0.0 ! ! D34 D(8,10,11,14) -179.7913 -DE/DX = 0.0 ! ! D35 D(13,10,11,7) 179.4878 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) -0.2141 -DE/DX = 0.0 ! ! D37 D(17,15,16,4) 102.0719 -DE/DX = 0.0 ! ! D38 D(17,15,16,9) 134.3265 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-105|Freq|RPM6|ZDO|C8H8O2S1|WLT113|14-Feb-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||W LT_xylelene-SO2_endo_postfrozen_TS_opt||0,1|C,0.6235234408,-0.71042161 81,1.5530290949|C,-0.5198001575,-0.362225631,0.8746631522|C,-0.7335144 172,0.9959173282,0.3823268763|C,0.1915260968,1.9799478266,0.6026895337 |H,-1.3206024704,-2.393446729,0.8561622172|H,0.8117897817,-1.734063258 1,1.8512938079|C,-1.4892821719,-1.3829060644,0.485238019|C,-1.88224162 01,1.2396135136,-0.4846559422|H,0.9334660915,1.9487968164,1.3931183723 |C,-2.7562163036,0.2553721831,-0.80025056|C,-2.5522477101,-1.088866802 8,-0.3002640721|H,-2.0117627304,2.2551264304,-0.8599814215|H,-3.621313 7411,0.4366210898,-1.4343667467|H,-3.2797502501,-1.8498486582,-0.58309 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BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 14 18:24:20 2017.