Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7836. 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 28-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\Thermochemis try\CHELETROPIC-STARTING.chk Default route: MaxDisk=10GB ---------------------------------- # freq pm6 integral=grid=ultrafine ---------------------------------- 1/10=4,30=1,38=1/1,3; 2/12=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=5,98=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; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.79872 -0.23962 0. C -1.43459 0.42777 -1.14959 C -1.3825 1.91389 -1.18277 C -0.56201 2.57866 -0.15489 C 0.03356 1.89276 0.83971 C -0.10941 0.44452 0.93272 H -0.90597 -1.32299 0.05096 H -0.46273 3.66077 -0.24058 H 0.6362 2.38545 1.60123 H 0.35921 -0.0493 1.78218 C -2.0174 -0.30023 -2.11638 H -2.48796 0.12941 -2.9885 H -2.05994 -1.37904 -2.10535 C -2.04989 2.64475 -2.09077 H -2.01455 3.7231 -2.12793 H -2.67833 2.2186 -2.85915 S -4.61103 1.14352 1.3095 O -5.63606 1.12183 0.34724 O -4.49389 1.09467 2.71 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798722 -0.239617 0.000000 2 6 0 -1.434586 0.427772 -1.149592 3 6 0 -1.382497 1.913893 -1.182770 4 6 0 -0.562012 2.578659 -0.154893 5 6 0 0.033564 1.892760 0.839708 6 6 0 -0.109410 0.444518 0.932720 7 1 0 -0.905967 -1.322992 0.050961 8 1 0 -0.462726 3.660769 -0.240578 9 1 0 0.636196 2.385449 1.601232 10 1 0 0.359212 -0.049298 1.782180 11 6 0 -2.017400 -0.300235 -2.116378 12 1 0 -2.487962 0.129411 -2.988505 13 1 0 -2.059942 -1.379037 -2.105347 14 6 0 -2.049894 2.644754 -2.090769 15 1 0 -2.014552 3.723097 -2.127935 16 1 0 -2.678329 2.218602 -2.859153 17 16 0 -4.611026 1.143520 1.309499 18 8 0 -5.636055 1.121834 0.347244 19 8 0 -4.493891 1.094669 2.710000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473530 0.000000 3 C 2.525340 1.487404 0.000000 4 C 2.832437 2.525298 1.473648 0.000000 5 C 2.438204 2.873842 2.469026 1.346997 0.000000 6 C 1.346536 2.468278 2.873170 2.437685 1.458251 7 H 1.089863 2.187679 3.496655 3.922188 3.441787 8 H 3.922216 3.496153 2.187528 1.090028 2.130535 9 H 3.393214 3.960766 3.471044 2.134715 1.088956 10 H 2.133823 3.469956 3.959621 3.392206 2.183091 11 C 2.442930 1.343258 2.485375 3.775395 4.213564 12 H 3.452662 2.140145 2.768954 4.211586 4.911487 13 H 2.705816 2.137544 3.486182 4.659552 4.874502 14 C 3.775757 2.485846 1.343146 2.442495 3.673417 15 H 4.659340 3.486070 2.136832 2.704165 4.043738 16 H 4.213136 2.770662 2.140629 3.452747 4.598055 17 S 4.261633 4.080343 4.150697 4.538566 4.728031 18 O 5.037253 4.513821 4.589233 5.302867 5.742946 19 O 4.772703 4.969965 5.050303 5.086208 4.963143 6 7 8 9 10 6 C 0.000000 7 H 2.129811 0.000000 8 H 3.441762 5.011918 0.000000 9 H 2.184044 4.305129 2.495263 0.000000 10 H 1.088597 2.494012 4.304849 2.457122 0.000000 11 C 3.673157 2.641718 4.650289 5.298593 4.572747 12 H 4.597043 3.721631 4.911534 5.992975 5.558577 13 H 4.044722 2.446316 5.606077 5.931209 4.767954 14 C 4.212838 4.651729 2.640946 4.573094 5.297306 15 H 4.873013 5.607099 2.444210 4.766807 5.929142 16 H 4.911723 4.914562 3.720978 5.559582 5.992663 17 S 4.571118 4.625480 5.093886 5.400077 5.133178 18 O 5.598692 5.332794 5.792673 6.519995 6.274857 19 O 4.775468 5.078265 5.616144 5.404930 5.071698 11 12 13 14 15 11 C 0.000000 12 H 1.080106 0.000000 13 H 1.079697 1.799607 0.000000 14 C 2.945279 2.706433 4.023829 0.000000 15 H 4.023349 3.725489 5.102385 1.079562 0.000000 16 H 2.707966 2.101830 3.727416 1.080254 1.799662 17 S 4.532985 4.899863 4.953030 4.513859 5.021140 18 O 4.602865 4.692825 5.005811 4.596057 5.099839 19 O 5.601132 6.117878 5.935562 5.605646 6.038325 16 17 18 19 16 H 0.000000 17 S 4.718981 0.000000 18 O 4.498003 1.406091 0.000000 19 O 5.964475 1.406239 2.624479 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 -1.469874 -0.661297 1.426723 2 6 0 -1.430384 0.663095 0.781961 3 6 0 -1.536363 0.696836 -0.701279 4 6 0 -1.835199 -0.576205 -1.380767 5 6 0 -1.906810 -1.744210 -0.713656 6 6 0 -1.694018 -1.790475 0.728243 7 1 0 -1.318690 -0.679101 2.505902 8 1 0 -1.994621 -0.523785 -2.457798 9 1 0 -2.123520 -2.685037 -1.217350 10 1 0 -1.722074 -2.768564 1.205317 11 6 0 -1.315426 1.774671 1.527296 12 1 0 -1.293763 2.772750 1.114990 13 1 0 -1.240050 1.763970 2.604306 14 6 0 -1.363350 1.820002 -1.417244 15 1 0 -1.443859 1.857302 -2.493153 16 1 0 -1.128569 2.779654 -0.980327 17 16 0 2.484242 -0.115246 -0.066031 18 8 0 2.976100 1.201646 -0.035015 19 8 0 3.002127 -1.422615 -0.056616 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958798 0.5624273 0.5007998 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 316.3997557651 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) = -0.134450693858E-01 A.U. after 21 cycles NFock= 20 Conv=0.52D-08 -V/T= 0.9996 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=3.13D-01 Max=4.73D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.12D-02 Max=1.19D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.16D-02 Max=2.13D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.17D-03 Max=4.12D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.49D-04 Max=4.64D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.69D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=4.70D-05 Max=4.10D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.03D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=2.75D-06 Max=3.16D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=7.90D-07 Max=8.55D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=9.74D-08 Max=7.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=2.19D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.72D-09 Max=3.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.73 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 -- -1.19032 -1.12155 -1.09349 -1.01608 -0.99373 Alpha occ. eigenvalues -- -0.90657 -0.83935 -0.77072 -0.73816 -0.72338 Alpha occ. eigenvalues -- -0.63185 -0.60864 -0.59612 -0.56255 -0.54688 Alpha occ. eigenvalues -- -0.54287 -0.53157 -0.52715 -0.51061 -0.49622 Alpha occ. eigenvalues -- -0.49018 -0.45166 -0.44317 -0.44207 -0.43033 Alpha occ. eigenvalues -- -0.40325 -0.40189 -0.35393 -0.32292 Alpha virt. eigenvalues -- -0.03174 -0.01661 0.01434 0.03459 0.03520 Alpha virt. eigenvalues -- 0.09028 0.11080 0.13664 0.13953 0.15050 Alpha virt. eigenvalues -- 0.16397 0.18565 0.19352 0.19518 0.20829 Alpha virt. eigenvalues -- 0.21121 0.21450 0.21592 0.21927 0.22061 Alpha virt. eigenvalues -- 0.22376 0.22477 0.23643 0.30389 0.31134 Alpha virt. eigenvalues -- 0.31424 0.32626 0.35255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.177321 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948480 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.947127 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.173078 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137353 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.134266 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847938 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847859 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851343 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851438 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.358501 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839442 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.842824 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.361201 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.842743 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839020 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.856616 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.571258 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572191 Mulliken charges: 1 1 C -0.177321 2 C 0.051520 3 C 0.052873 4 C -0.173078 5 C -0.137353 6 C -0.134266 7 H 0.152062 8 H 0.152141 9 H 0.148657 10 H 0.148562 11 C -0.358501 12 H 0.160558 13 H 0.157176 14 C -0.361201 15 H 0.157257 16 H 0.160980 17 S 1.143384 18 O -0.571258 19 O -0.572191 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025259 2 C 0.051520 3 C 0.052873 4 C -0.020937 5 C 0.011304 6 C 0.014296 11 C -0.040767 14 C -0.042964 17 S 1.143384 18 O -0.571258 19 O -0.572191 APT charges: 1 1 C -0.202812 2 C 0.055484 3 C 0.060682 4 C -0.196624 5 C -0.150381 6 C -0.142600 7 H 0.174852 8 H 0.174939 9 H 0.180834 10 H 0.180213 11 C -0.445127 12 H 0.167213 13 H 0.221072 14 C -0.449678 15 H 0.221427 16 H 0.167757 17 S 1.147702 18 O -0.577687 19 O -0.587249 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.027960 2 C 0.055484 3 C 0.060682 4 C -0.021685 5 C 0.030453 6 C 0.037613 11 C -0.056843 14 C -0.060494 17 S 1.147702 18 O -0.577687 19 O -0.587249 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5737 Y= -0.1847 Z= -0.0881 Tot= 1.5869 N-N= 3.163997557651D+02 E-N=-5.614986867329D+02 KE=-3.395327761553D+01 Exact polarizability: 27.434 10.743 149.920 5.408 -0.315 106.848 Approx polarizability: 20.495 9.117 143.197 4.155 0.095 71.277 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 --- -20.8715 -11.6462 -8.5193 -7.1854 -3.5016 -3.0129 Low frequencies --- -0.0045 0.0311 0.0765 ****** 3 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 48.8555110 37.4317572 3004.3413579 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 -- -20.8481 -11.5435 -7.8433 Red. masses -- 11.6783 4.8896 10.1751 Frc consts -- 0.0030 0.0004 0.0004 IR Inten -- 30.8019 0.1441 0.0227 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.01 -0.04 0.08 0.06 0.00 -0.10 0.09 0.06 2 6 0.08 0.00 -0.03 -0.08 0.06 0.01 -0.02 0.04 -0.03 3 6 -0.07 0.01 -0.02 -0.07 0.06 0.00 0.02 -0.04 -0.03 4 6 -0.15 0.02 0.00 0.10 0.02 0.00 0.09 -0.09 0.03 5 6 -0.06 0.01 0.00 0.24 0.01 -0.01 0.05 -0.05 0.10 6 6 0.13 0.00 -0.03 0.24 0.03 -0.01 -0.07 0.05 0.12 7 1 0.33 -0.02 -0.06 0.07 0.07 0.00 -0.19 0.16 0.07 8 1 -0.29 0.03 0.02 0.10 0.00 0.00 0.18 -0.17 0.01 9 1 -0.12 0.01 0.02 0.37 -0.02 -0.01 0.10 -0.09 0.14 10 1 0.21 -0.01 -0.03 0.36 0.03 -0.01 -0.13 0.08 0.19 11 6 0.11 0.00 -0.03 -0.23 0.08 0.01 0.04 0.09 -0.10 12 1 0.03 0.00 -0.03 -0.35 0.08 0.01 0.12 0.06 -0.16 13 1 0.22 -0.01 -0.04 -0.23 0.08 0.01 0.02 0.15 -0.09 14 6 -0.13 0.01 -0.03 -0.22 0.08 0.01 -0.03 -0.07 -0.09 15 1 -0.24 0.02 -0.02 -0.22 0.08 0.01 0.00 -0.14 -0.09 16 1 -0.08 0.01 -0.05 -0.35 0.11 0.02 -0.09 -0.04 -0.14 17 16 0.00 0.00 -0.35 -0.01 -0.06 0.01 0.00 0.00 -0.03 18 8 -0.01 -0.01 0.44 0.12 -0.10 -0.01 -0.01 -0.01 0.52 19 8 -0.06 -0.01 0.41 -0.13 -0.11 -0.03 0.02 0.00 -0.50 4 5 6 A A A Frequencies -- 9.9640 13.7680 16.6716 Red. masses -- 5.6655 7.4613 3.5952 Frc consts -- 0.0003 0.0008 0.0006 IR Inten -- 2.6412 1.1342 1.9199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.06 0.14 -0.01 -0.03 0.24 -0.01 -0.04 2 6 -0.03 0.01 0.06 0.20 -0.01 -0.04 0.04 0.00 -0.03 3 6 0.17 -0.01 0.04 0.08 0.00 -0.03 0.00 -0.01 -0.02 4 6 0.20 0.00 0.03 0.13 -0.01 -0.03 -0.20 0.02 0.02 5 6 0.13 0.00 0.03 0.14 -0.01 -0.03 -0.12 0.02 0.02 6 6 0.02 0.00 0.04 0.11 -0.01 -0.02 0.16 -0.01 -0.02 7 1 -0.13 0.01 0.07 0.12 -0.01 -0.03 0.44 -0.02 -0.07 8 1 0.28 0.00 0.01 0.15 -0.02 -0.03 -0.40 0.04 0.05 9 1 0.15 0.00 0.01 0.17 -0.02 -0.03 -0.25 0.03 0.05 10 1 0.00 0.00 0.04 0.08 0.00 -0.02 0.29 -0.02 -0.04 11 6 -0.19 0.02 0.07 0.38 -0.03 -0.04 -0.12 0.02 -0.02 12 1 -0.20 0.01 0.07 0.46 -0.03 -0.05 -0.31 0.02 -0.02 13 1 -0.34 0.03 0.08 0.47 -0.03 -0.05 -0.10 0.02 -0.02 14 6 0.34 -0.03 0.05 -0.09 0.03 -0.02 0.17 -0.05 -0.05 15 1 0.49 -0.04 0.04 -0.17 0.03 -0.02 0.14 -0.05 -0.05 16 1 0.35 -0.04 0.07 -0.15 0.04 -0.03 0.35 -0.08 -0.07 17 16 -0.12 0.00 -0.16 -0.23 0.01 0.11 -0.04 0.01 0.08 18 8 -0.14 0.01 -0.02 -0.22 0.01 -0.01 -0.02 0.00 0.04 19 8 -0.11 0.01 0.03 -0.22 0.01 -0.01 -0.05 0.00 -0.09 7 8 9 A A A Frequencies -- 20.2218 193.9445 229.2968 Red. masses -- 14.2685 3.1909 20.2619 Frc consts -- 0.0034 0.0707 0.6277 IR Inten -- 0.4446 1.2917 63.7879 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 -0.01 0.18 -0.02 -0.02 0.00 0.00 0.00 2 6 -0.02 0.09 0.00 0.14 -0.02 -0.02 0.00 0.00 0.00 3 6 -0.04 0.09 0.00 0.14 -0.02 -0.02 0.00 0.00 0.00 4 6 0.01 0.08 0.00 0.18 -0.02 -0.02 0.01 0.00 0.00 5 6 0.08 0.07 -0.01 -0.16 0.02 0.03 0.00 0.00 0.00 6 6 0.11 0.07 -0.01 -0.16 0.02 0.03 0.00 0.00 0.00 7 1 0.09 0.08 -0.01 0.39 -0.04 -0.05 0.02 0.00 0.00 8 1 -0.02 0.08 0.00 0.39 -0.06 -0.05 0.02 0.00 0.00 9 1 0.11 0.06 -0.01 -0.33 0.05 0.05 0.00 0.00 0.00 10 1 0.17 0.07 -0.02 -0.34 0.03 0.05 0.00 0.00 0.00 11 6 -0.07 0.09 0.00 -0.13 -0.01 0.00 0.00 0.00 0.00 12 1 -0.13 0.09 0.01 -0.28 0.00 0.02 0.00 0.00 0.00 13 1 -0.06 0.09 0.00 -0.23 -0.01 0.01 0.00 0.00 0.00 14 6 -0.09 0.10 0.00 -0.12 0.04 0.00 0.00 0.00 0.00 15 1 -0.11 0.10 0.00 -0.22 0.06 0.01 0.00 0.00 0.00 16 1 -0.12 0.10 0.00 -0.27 0.07 0.02 0.00 0.00 0.00 17 16 -0.01 -0.25 0.01 0.00 0.00 0.00 0.52 0.01 0.02 18 8 -0.59 -0.03 0.00 0.00 0.00 0.00 -0.52 0.30 -0.02 19 8 0.58 -0.02 0.01 0.00 0.00 0.00 -0.52 -0.31 -0.02 10 11 12 A A A Frequencies -- 335.5448 385.4141 405.0713 Red. masses -- 2.5222 2.0920 2.3222 Frc consts -- 0.1673 0.1831 0.2245 IR Inten -- 0.0347 0.0120 8.5475 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.03 0.09 -0.01 -0.01 -0.11 -0.03 0.04 2 6 0.01 0.06 0.00 0.10 -0.01 -0.01 0.18 -0.05 0.02 3 6 0.01 0.06 0.00 -0.10 0.01 0.01 0.19 0.00 0.02 4 6 0.01 0.03 0.03 -0.09 0.01 0.01 -0.10 0.06 0.04 5 6 0.02 0.02 0.00 0.17 -0.02 -0.03 0.05 0.02 -0.01 6 6 -0.01 0.02 0.00 -0.17 0.02 0.02 0.04 -0.03 -0.01 7 1 -0.01 0.02 -0.02 0.10 -0.01 -0.01 -0.42 -0.02 0.08 8 1 0.01 0.02 0.02 -0.10 0.01 0.01 -0.40 0.13 0.09 9 1 0.04 0.02 -0.01 0.56 -0.08 -0.09 -0.01 0.05 -0.04 10 1 -0.04 0.03 0.02 -0.57 0.06 0.09 -0.02 -0.04 -0.04 11 6 0.00 -0.09 0.23 -0.03 0.00 -0.01 -0.06 0.02 -0.04 12 1 0.02 0.00 0.48 -0.30 0.01 -0.01 0.11 -0.03 -0.15 13 1 -0.03 -0.37 0.24 0.13 0.01 -0.02 -0.44 0.14 -0.01 14 6 -0.02 -0.08 -0.23 0.03 -0.01 0.01 -0.06 0.00 -0.04 15 1 -0.06 -0.35 -0.25 -0.12 0.04 0.02 -0.46 -0.02 -0.01 16 1 -0.02 0.02 -0.49 0.29 -0.07 0.00 0.11 0.00 -0.15 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 420.3956 478.5532 552.7607 Red. masses -- 2.9507 4.4311 6.2366 Frc consts -- 0.3072 0.5979 1.1227 IR Inten -- 2.6472 0.9759 0.6577 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 0.01 -0.02 0.17 -0.10 0.02 0.04 0.34 2 6 -0.02 0.03 0.19 0.11 0.17 0.01 0.00 -0.16 0.01 3 6 -0.03 -0.03 0.18 0.06 -0.19 0.00 -0.04 -0.15 -0.02 4 6 0.05 0.05 0.01 -0.06 -0.16 -0.10 -0.01 0.06 -0.34 5 6 -0.03 0.00 -0.12 -0.02 -0.16 -0.11 0.01 0.27 -0.01 6 6 -0.03 0.01 -0.12 0.02 0.16 -0.11 0.06 0.26 0.02 7 1 0.13 -0.22 -0.01 -0.14 0.09 -0.08 -0.07 0.04 0.33 8 1 0.18 0.18 -0.01 -0.16 -0.05 -0.08 0.07 0.03 -0.33 9 1 -0.01 0.04 -0.18 -0.04 -0.22 0.03 -0.01 0.15 0.20 10 1 -0.02 -0.03 -0.18 0.01 0.23 0.04 0.05 0.15 -0.20 11 6 0.02 0.17 -0.03 0.00 0.10 0.16 -0.01 -0.15 -0.02 12 1 -0.06 0.08 -0.29 0.09 0.18 0.37 -0.15 -0.15 -0.01 13 1 0.13 0.45 -0.04 -0.19 -0.11 0.18 0.12 -0.16 -0.03 14 6 -0.03 -0.17 -0.03 -0.03 -0.10 0.16 -0.03 -0.15 0.02 15 1 0.01 -0.47 -0.05 -0.15 0.15 0.19 -0.15 -0.12 0.03 16 1 -0.08 -0.05 -0.29 0.04 -0.20 0.37 0.10 -0.18 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 575.5854 594.8927 706.9166 Red. masses -- 1.0751 1.1368 2.6867 Frc consts -- 0.2099 0.2370 0.7911 IR Inten -- 12.9630 0.1022 0.2647 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.05 0.00 0.01 -0.02 0.00 0.00 2 6 -0.05 0.00 0.00 -0.03 -0.01 0.00 0.27 -0.02 -0.02 3 6 -0.05 0.01 0.00 0.02 -0.01 0.00 -0.26 0.05 0.02 4 6 0.02 0.00 0.00 -0.05 0.01 -0.01 0.02 -0.01 0.00 5 6 -0.01 0.00 0.01 0.04 0.01 -0.01 -0.07 0.00 0.01 6 6 -0.01 0.00 0.01 -0.04 0.02 0.01 0.06 -0.01 -0.01 7 1 0.25 -0.02 -0.03 0.20 -0.02 -0.01 -0.47 0.03 0.06 8 1 0.24 -0.04 -0.04 -0.20 0.04 0.01 0.46 -0.09 -0.07 9 1 0.11 -0.01 -0.01 0.12 -0.01 -0.01 -0.06 0.00 0.01 10 1 0.11 -0.01 -0.01 -0.12 0.02 0.01 0.06 -0.01 -0.01 11 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 12 1 0.49 -0.02 -0.04 0.48 -0.04 -0.04 0.08 -0.01 -0.02 13 1 -0.44 0.02 0.03 -0.45 0.02 0.03 -0.43 0.04 0.03 14 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 0.00 15 1 -0.42 0.09 0.03 0.45 -0.10 -0.03 0.42 -0.07 -0.03 16 1 0.47 -0.10 -0.04 -0.48 0.09 0.05 -0.08 0.01 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 803.8815 818.7043 837.1005 Red. masses -- 1.3325 4.7723 3.4243 Frc consts -- 0.5074 1.8847 1.4138 IR Inten -- 70.0958 6.2539 0.4863 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.04 -0.07 -0.05 -0.19 0.01 -0.12 0.15 2 6 0.05 -0.02 -0.01 0.06 0.11 -0.01 0.02 0.05 0.16 3 6 0.06 0.01 0.00 0.02 -0.12 -0.01 0.00 0.05 -0.16 4 6 -0.07 0.00 0.04 -0.06 0.07 -0.18 -0.04 -0.11 -0.16 5 6 -0.06 -0.03 -0.01 0.03 0.27 0.15 -0.01 -0.06 -0.02 6 6 -0.05 0.05 -0.01 -0.04 -0.27 0.14 -0.01 -0.06 0.02 7 1 0.32 -0.05 -0.02 0.16 0.07 -0.20 0.04 -0.26 0.14 8 1 0.32 -0.04 -0.02 0.14 -0.10 -0.21 -0.10 -0.24 -0.15 9 1 0.57 -0.13 -0.10 0.33 0.24 0.00 -0.02 -0.14 0.11 10 1 0.59 -0.02 -0.10 0.26 -0.32 -0.01 -0.02 -0.13 -0.11 11 6 0.00 -0.02 -0.01 0.01 0.13 0.05 0.02 0.12 0.15 12 1 -0.16 -0.02 -0.01 -0.08 0.19 0.21 -0.01 0.03 -0.11 13 1 0.06 -0.02 -0.01 0.02 0.00 0.05 0.04 0.48 0.14 14 6 0.00 0.02 -0.01 -0.02 -0.13 0.05 0.01 0.12 -0.15 15 1 0.06 0.00 -0.01 0.02 -0.01 0.05 0.08 0.48 -0.13 16 1 -0.15 0.06 -0.01 -0.12 -0.17 0.21 0.02 0.03 0.11 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 895.4700 951.6622 952.8698 Red. masses -- 1.5222 1.5688 1.5649 Frc consts -- 0.7192 0.8371 0.8372 IR Inten -- 0.1680 5.2413 2.7073 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 0.01 -0.01 0.05 -0.07 0.00 -0.05 0.10 2 6 0.08 -0.01 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 3 6 -0.08 0.01 0.01 -0.01 -0.03 -0.01 -0.01 -0.02 -0.02 4 6 0.10 -0.01 -0.01 0.02 0.05 0.08 0.01 0.05 0.10 5 6 0.08 -0.01 -0.01 0.01 0.04 0.02 0.00 0.00 -0.03 6 6 -0.08 0.01 0.01 0.00 0.04 -0.02 0.00 0.00 -0.03 7 1 0.55 -0.05 -0.08 0.01 0.06 -0.07 0.04 -0.12 0.08 8 1 -0.55 0.09 0.09 0.01 0.06 0.07 0.07 0.10 0.08 9 1 -0.38 0.06 0.05 -0.01 0.08 -0.05 -0.05 0.09 -0.15 10 1 0.37 -0.04 -0.05 0.03 0.08 0.05 -0.07 -0.07 -0.16 11 6 0.00 0.00 -0.01 0.00 -0.09 0.08 0.00 0.07 -0.08 12 1 -0.10 0.01 0.02 -0.04 -0.26 -0.45 0.04 0.24 0.42 13 1 -0.06 -0.02 0.00 0.04 0.42 0.04 -0.03 -0.43 -0.05 14 6 0.00 0.00 0.01 -0.02 -0.08 -0.08 -0.02 -0.07 -0.08 15 1 0.06 -0.03 0.00 0.07 0.43 -0.03 0.08 0.42 -0.04 16 1 0.10 -0.02 -0.02 -0.03 -0.28 0.44 -0.02 -0.25 0.41 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 958.7988 983.8210 993.8975 Red. masses -- 1.4499 1.6685 16.5185 Frc consts -- 0.7853 0.9515 9.6140 IR Inten -- 0.2173 0.0724 8.7364 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.02 0.01 -0.09 0.01 0.01 -0.01 0.00 0.00 2 6 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 4 6 -0.11 0.01 0.01 0.10 -0.01 -0.01 0.00 0.00 0.00 5 6 0.08 -0.01 -0.01 -0.14 0.02 0.02 0.00 0.00 0.00 6 6 0.08 -0.01 -0.01 0.14 -0.01 -0.02 0.01 0.00 0.00 7 1 0.54 -0.05 -0.08 0.36 -0.04 -0.05 0.03 0.00 0.00 8 1 0.52 -0.09 -0.09 -0.37 0.06 0.06 0.01 0.00 0.00 9 1 -0.40 0.05 0.08 0.57 -0.08 -0.08 0.01 0.00 0.00 10 1 -0.42 0.05 0.08 -0.56 0.06 0.08 -0.02 0.00 0.00 11 6 0.01 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 12 1 -0.10 -0.01 -0.02 -0.06 0.00 0.00 -0.04 0.00 0.00 13 1 -0.02 0.03 0.00 -0.05 0.01 0.00 -0.03 0.00 0.00 14 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 -0.03 -0.02 0.00 0.05 0.00 0.00 -0.03 0.01 0.00 16 1 -0.09 0.04 -0.02 0.06 -0.02 0.00 -0.04 0.01 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.20 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.19 0.66 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.20 -0.66 0.00 28 29 30 A A A Frequencies -- 1030.2225 1037.6913 1098.4863 Red. masses -- 1.3901 1.3607 1.8752 Frc consts -- 0.8693 0.8633 1.3332 IR Inten -- 0.5673 186.8454 2.9099 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.03 -0.06 2 6 -0.05 0.00 0.00 0.04 0.00 0.00 0.00 -0.01 0.03 3 6 0.05 -0.01 0.00 0.04 -0.01 0.00 0.00 -0.01 -0.03 4 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 0.06 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.08 0.16 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.09 -0.16 7 1 -0.05 0.01 0.01 0.07 -0.01 -0.01 -0.07 -0.57 -0.07 8 1 0.06 0.00 -0.01 0.07 -0.01 -0.01 -0.08 -0.57 0.05 9 1 -0.02 0.00 0.00 -0.01 0.00 0.00 0.04 -0.04 0.33 10 1 0.02 0.00 0.00 -0.01 0.00 0.00 -0.05 -0.02 -0.33 11 6 0.12 -0.01 -0.01 -0.12 0.01 0.01 0.00 0.01 -0.02 12 1 -0.49 0.02 0.03 0.49 -0.02 -0.04 0.00 0.03 0.04 13 1 -0.48 0.04 0.04 0.49 -0.03 -0.03 -0.01 -0.07 -0.01 14 6 -0.12 0.02 0.01 -0.12 0.02 0.01 0.00 0.01 0.02 15 1 0.48 -0.09 -0.04 0.48 -0.10 -0.04 -0.01 -0.07 0.01 16 1 0.48 -0.10 -0.03 0.47 -0.10 -0.04 0.01 0.03 -0.04 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1162.6005 1193.4240 1266.7288 Red. masses -- 1.4179 1.0638 1.3576 Frc consts -- 1.1292 0.8927 1.2834 IR Inten -- 16.0165 2.7033 0.0176 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.07 0.00 -0.02 0.00 0.00 0.01 -0.03 2 6 0.00 -0.06 0.08 0.00 0.02 -0.04 0.00 -0.07 0.09 3 6 0.01 0.06 0.08 0.01 0.02 0.04 0.02 0.06 0.09 4 6 -0.01 0.00 -0.07 0.00 -0.02 0.00 0.00 0.00 -0.03 5 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 6 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 7 1 -0.04 -0.31 -0.06 0.03 0.30 -0.01 0.06 0.67 -0.03 8 1 0.04 0.31 -0.05 0.05 0.30 0.02 -0.11 -0.66 -0.04 9 1 0.04 -0.27 0.49 0.04 -0.31 0.56 0.00 0.00 -0.04 10 1 0.10 0.24 0.50 -0.11 -0.27 -0.56 -0.01 0.00 -0.04 11 6 0.00 0.01 -0.06 0.00 -0.01 0.01 0.00 0.01 -0.04 12 1 0.00 0.04 0.08 0.00 -0.02 -0.04 0.01 0.04 0.08 13 1 -0.01 -0.23 -0.04 0.00 0.04 0.00 -0.01 -0.14 -0.02 14 6 0.00 0.00 -0.06 0.00 -0.01 -0.01 0.00 -0.01 -0.04 15 1 0.04 0.23 -0.03 0.01 0.04 0.00 0.03 0.14 -0.02 16 1 -0.01 -0.04 0.07 0.00 -0.02 0.04 0.00 -0.04 0.08 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1277.9378 1313.4963 1329.6530 Red. masses -- 20.7944 1.2457 1.1718 Frc consts -- 20.0086 1.2662 1.2206 IR Inten -- 174.9432 7.9019 34.7774 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.07 -0.03 0.00 -0.02 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 -0.06 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 -0.05 -0.02 4 6 0.00 0.00 0.00 -0.02 -0.07 -0.04 0.00 -0.02 0.02 5 6 0.00 0.00 0.00 0.00 -0.02 0.04 0.01 0.02 0.05 6 6 0.00 0.00 0.00 0.01 0.01 0.05 -0.01 0.02 -0.05 7 1 0.00 0.03 0.00 -0.02 -0.16 -0.02 0.02 0.21 -0.02 8 1 0.00 -0.01 0.00 0.02 0.16 -0.02 0.03 0.21 0.03 9 1 -0.01 -0.01 0.01 -0.02 0.18 -0.33 0.00 0.06 -0.04 10 1 -0.01 -0.01 -0.01 -0.07 -0.16 -0.33 0.01 0.06 0.05 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.02 12 1 0.02 -0.01 -0.01 -0.03 -0.13 -0.34 0.04 0.17 0.47 13 1 0.01 -0.01 0.00 -0.02 -0.43 0.00 0.02 0.44 -0.01 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.02 15 1 0.01 0.00 0.00 0.09 0.43 0.01 0.09 0.43 0.02 16 1 0.02 -0.01 0.01 0.00 0.15 -0.34 0.00 0.19 -0.46 17 16 -0.01 0.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.21 -0.55 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.22 -0.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1353.1145 1377.0917 1413.4878 Red. masses -- 1.5240 1.7779 6.0096 Frc consts -- 1.6440 1.9865 7.0743 IR Inten -- 2.0496 3.2596 21.3491 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 -0.05 -0.01 -0.06 -0.01 0.00 0.19 -0.13 2 6 0.00 -0.07 0.04 0.01 -0.04 0.10 0.01 -0.20 0.30 3 6 0.01 0.07 0.04 -0.02 -0.04 -0.10 -0.06 -0.18 -0.31 4 6 -0.02 -0.08 -0.05 -0.01 -0.06 0.01 0.05 0.18 0.13 5 6 0.00 -0.03 0.05 0.02 0.02 0.12 -0.03 0.00 -0.21 6 6 0.01 0.03 0.05 -0.02 0.03 -0.12 0.03 -0.01 0.20 7 1 -0.02 -0.20 -0.04 0.05 0.53 -0.02 -0.02 -0.08 -0.06 8 1 0.03 0.20 -0.03 0.09 0.52 0.03 0.00 -0.09 0.06 9 1 -0.02 0.16 -0.31 0.00 0.13 -0.12 0.02 -0.25 0.35 10 1 -0.06 -0.14 -0.32 0.03 0.12 0.12 -0.08 -0.23 -0.36 11 6 -0.01 -0.04 -0.05 0.00 0.06 0.02 0.00 0.05 -0.02 12 1 0.04 0.14 0.41 -0.02 -0.04 -0.19 0.01 0.06 0.13 13 1 0.02 0.34 -0.04 -0.02 -0.34 0.03 -0.02 -0.23 0.02 14 6 0.01 0.04 -0.05 0.01 0.06 -0.02 0.01 0.04 0.02 15 1 -0.07 -0.33 -0.04 -0.07 -0.33 -0.04 -0.04 -0.23 -0.02 16 1 0.00 -0.15 0.41 0.01 -0.05 0.19 0.00 0.06 -0.12 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1715.7805 1749.0106 1749.7973 Red. masses -- 10.0942 9.4515 9.7397 Frc consts -- 17.5084 17.0348 17.5700 IR Inten -- 0.2708 0.3108 0.7661 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.38 0.18 0.04 0.24 0.12 0.01 0.05 0.06 2 6 -0.01 -0.13 -0.08 0.03 0.31 0.19 0.04 0.35 0.31 3 6 -0.02 -0.13 0.07 -0.04 -0.29 0.17 0.05 0.37 -0.31 4 6 0.04 0.41 -0.18 -0.02 -0.23 0.11 0.00 0.09 -0.07 5 6 0.00 -0.33 0.30 0.02 0.25 -0.13 0.00 -0.12 0.11 6 6 -0.08 -0.29 -0.30 -0.05 -0.26 -0.16 -0.02 -0.08 -0.09 7 1 0.03 -0.04 0.16 0.02 0.03 0.12 0.02 0.11 0.06 8 1 -0.04 -0.03 -0.17 0.01 -0.03 0.10 0.01 0.11 -0.08 9 1 -0.03 -0.22 0.04 0.03 0.03 0.20 -0.01 -0.08 -0.02 10 1 -0.03 -0.22 -0.06 0.02 -0.06 0.19 -0.01 -0.08 -0.01 11 6 0.01 0.07 0.06 -0.03 -0.28 -0.17 -0.03 -0.30 -0.21 12 1 0.01 0.03 -0.01 0.00 -0.17 0.09 -0.01 -0.18 0.09 13 1 0.00 0.01 0.06 -0.01 0.03 -0.17 -0.01 -0.02 -0.19 14 6 0.01 0.06 -0.05 0.04 0.26 -0.15 -0.05 -0.32 0.21 15 1 0.00 0.01 -0.05 -0.02 -0.03 -0.16 0.01 -0.03 0.20 16 1 0.00 0.02 0.01 0.04 0.15 0.09 -0.04 -0.18 -0.10 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1765.8329 2725.8962 2726.5365 Red. masses -- 9.8067 1.0942 1.0957 Frc consts -- 18.0166 4.7904 4.7990 IR Inten -- 0.0710 39.6830 41.3478 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.34 0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 2 6 -0.03 -0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.05 0.31 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.33 0.12 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.02 0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.06 -0.27 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.11 0.14 0.01 0.00 0.08 0.01 0.00 0.07 8 1 0.04 0.10 0.14 0.01 -0.01 0.09 -0.01 0.00 -0.06 9 1 0.04 0.02 0.19 -0.01 -0.03 -0.02 0.00 0.01 0.01 10 1 0.03 -0.04 0.18 0.00 0.03 -0.01 0.00 0.01 -0.01 11 6 0.02 0.19 0.13 0.00 -0.03 0.05 0.00 -0.04 0.05 12 1 0.00 0.10 -0.04 0.01 0.46 -0.16 0.01 0.52 -0.17 13 1 0.01 -0.02 0.13 -0.03 -0.03 -0.44 -0.04 -0.03 -0.50 14 6 -0.03 -0.20 0.13 0.01 0.04 0.05 -0.01 -0.03 -0.05 15 1 0.02 0.02 0.13 -0.03 0.05 -0.49 0.03 -0.04 0.43 16 1 -0.02 -0.11 -0.05 -0.12 -0.50 -0.19 0.11 0.45 0.17 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.6978 2748.4455 2755.1930 Red. masses -- 1.0700 1.0693 1.0735 Frc consts -- 4.7494 4.7591 4.8011 IR Inten -- 89.3265 41.5929 108.4392 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.04 -0.01 0.00 -0.05 0.00 0.00 -0.03 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 -0.01 0.01 -0.04 0.01 0.00 0.04 -0.01 0.00 -0.04 5 6 0.01 0.03 0.02 0.00 -0.02 0.00 -0.01 -0.04 -0.02 6 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 7 1 0.07 -0.01 0.46 0.09 -0.01 0.65 0.06 0.00 0.42 8 1 0.09 -0.03 0.58 -0.08 0.03 -0.53 0.07 -0.03 0.47 9 1 -0.10 -0.43 -0.23 0.06 0.28 0.15 0.11 0.49 0.26 10 1 0.01 0.37 -0.17 0.01 0.36 -0.18 -0.01 -0.46 0.22 11 6 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.00 -0.05 0.02 0.00 -0.06 0.02 0.00 -0.04 0.02 13 1 0.00 0.00 0.05 0.00 0.00 0.03 0.00 0.00 -0.01 14 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.06 0.00 0.00 -0.02 0.00 0.00 -0.02 16 1 0.01 0.06 0.02 -0.01 -0.05 -0.02 0.01 0.05 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2764.1848 2781.4695 2788.7568 Red. masses -- 1.0802 1.0546 1.0546 Frc consts -- 4.8630 4.8074 4.8326 IR Inten -- 190.8027 238.5650 113.6583 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 0.00 0.00 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 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 5 6 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 7 1 -0.05 0.00 -0.37 0.00 0.00 0.03 0.01 0.00 0.07 8 1 0.05 -0.02 0.33 0.00 0.00 0.03 -0.01 0.00 -0.07 9 1 0.11 0.49 0.26 0.01 0.03 0.02 -0.01 -0.06 -0.03 10 1 0.02 0.57 -0.27 0.00 -0.03 0.02 0.00 -0.06 0.03 11 6 0.00 -0.01 0.00 0.00 -0.04 -0.03 0.00 -0.04 -0.03 12 1 0.00 0.08 -0.03 0.01 0.44 -0.18 0.01 0.43 -0.18 13 1 0.00 0.00 0.06 0.04 0.00 0.52 0.04 0.00 0.52 14 6 0.00 -0.01 0.00 0.01 0.04 -0.03 -0.01 -0.04 0.03 15 1 0.00 0.00 -0.06 0.04 -0.02 0.52 -0.04 0.02 -0.52 16 1 0.02 0.07 0.03 -0.10 -0.41 -0.19 0.10 0.41 0.19 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1509.132623208.843383603.71824 X 0.99999 0.00131 0.00358 Y -0.00130 1.00000 -0.00131 Z -0.00358 0.00131 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05739 0.02699 0.02403 Rotational constants (GHZ): 1.19588 0.56243 0.50080 3 imaginary frequencies ignored. Zero-point vibrational energy 340964.1 (Joules/Mol) 81.49237 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 14.34 19.81 23.99 29.09 279.04 (Kelvin) 329.91 482.77 554.52 582.81 604.85 688.53 795.30 828.14 855.92 1017.09 1156.60 1177.93 1204.40 1288.38 1369.23 1370.97 1379.50 1415.50 1430.00 1482.26 1493.00 1580.47 1672.72 1717.07 1822.54 1838.67 1889.83 1913.07 1946.83 1981.33 2033.69 2468.62 2516.43 2517.56 2540.64 3921.95 3922.87 3949.00 3954.40 3964.10 3977.04 4001.91 4012.39 Zero-point correction= 0.129866 (Hartree/Particle) Thermal correction to Energy= 0.140282 Thermal correction to Enthalpy= 0.141227 Thermal correction to Gibbs Free Energy= 0.087100 Sum of electronic and zero-point Energies= 0.116421 Sum of electronic and thermal Energies= 0.126837 Sum of electronic and thermal Enthalpies= 0.127782 Sum of electronic and thermal Free Energies= 0.073655 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.029 35.820 113.919 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 31.235 Vibrational 86.251 29.859 41.419 Vibration 1 0.593 1.987 8.018 Vibration 2 0.593 1.986 7.376 Vibration 3 0.593 1.986 6.996 Vibration 4 0.593 1.986 6.612 Vibration 5 0.635 1.848 2.190 Vibration 6 0.652 1.796 1.884 Vibration 7 0.717 1.605 1.233 Vibration 8 0.754 1.501 1.018 Vibration 9 0.770 1.459 0.944 Vibration 10 0.783 1.426 0.891 Vibration 11 0.835 1.298 0.714 Vibration 12 0.908 1.134 0.538 Vibration 13 0.932 1.084 0.494 Vibration 14 0.953 1.043 0.459 Q Log10(Q) Ln(Q) Total Bot 0.864576D-40 -40.063197 -92.248920 Total V=0 0.468872D+20 19.671054 45.294276 Vib (Bot) 0.675351D-54 -54.170471 -124.732118 Vib (Bot) 1 0.207954D+02 1.317967 3.034732 Vib (Bot) 2 0.150484D+02 1.177491 2.711273 Vib (Bot) 3 0.124264D+02 1.094347 2.519827 Vib (Bot) 4 0.102435D+02 1.010449 2.326645 Vib (Bot) 5 0.103045D+01 0.013028 0.029998 Vib (Bot) 6 0.859231D+00 -0.065890 -0.151717 Vib (Bot) 7 0.554935D+00 -0.255758 -0.588905 Vib (Bot) 8 0.467337D+00 -0.330370 -0.760705 Vib (Bot) 9 0.438373D+00 -0.358156 -0.824685 Vib (Bot) 10 0.417550D+00 -0.379291 -0.873350 Vib (Bot) 11 0.349917D+00 -0.456035 -1.050059 Vib (Bot) 12 0.283154D+00 -0.547977 -1.261764 Vib (Bot) 13 0.265912D+00 -0.575261 -1.324588 Vib (Bot) 14 0.252320D+00 -0.598048 -1.377055 Vib (V=0) 0.366252D+06 5.563780 12.811078 Vib (V=0) 1 0.213014D+02 1.328408 3.058773 Vib (V=0) 2 0.155567D+02 1.191918 2.744493 Vib (V=0) 3 0.129365D+02 1.111817 2.560053 Vib (V=0) 4 0.107557D+02 1.031639 2.375437 Vib (V=0) 5 0.164535D+01 0.216259 0.497955 Vib (V=0) 6 0.149412D+01 0.174386 0.401539 Vib (V=0) 7 0.124696D+01 0.095853 0.220710 Vib (V=0) 8 0.118440D+01 0.073498 0.169236 Vib (V=0) 9 0.116496D+01 0.066311 0.152686 Vib (V=0) 10 0.115142D+01 0.061234 0.140996 Vib (V=0) 11 0.111028D+01 0.045433 0.104613 Vib (V=0) 12 0.107461D+01 0.031251 0.071957 Vib (V=0) 13 0.106631D+01 0.027884 0.064206 Vib (V=0) 14 0.106006D+01 0.025330 0.058324 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.149541D+07 6.174760 14.217910 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000186017 0.000025019 -0.000320272 2 6 0.000086463 0.000030080 0.000078983 3 6 0.000314393 -0.000124444 0.000200940 4 6 0.000237955 -0.000203247 0.000025265 5 6 -0.000298736 0.000361825 -0.000346751 6 6 -0.000201321 0.000063532 0.000292926 7 1 -0.000030226 -0.000106178 0.000043243 8 1 -0.000010562 0.000047601 0.000079802 9 1 -0.000009433 0.000027548 0.000029392 10 1 0.000362943 -0.000220853 0.000100430 11 6 0.000119856 -0.000015102 0.000109254 12 1 -0.000149477 0.000071210 -0.000171698 13 1 -0.000020454 -0.000073142 0.000024518 14 6 -0.000044608 0.000008427 0.000021903 15 1 -0.000065930 0.000156995 -0.000009940 16 1 -0.000078696 -0.000073353 -0.000114592 17 16 0.000023634 0.000077536 0.000044179 18 8 -0.000083502 -0.000015508 -0.000052823 19 8 0.000033720 -0.000037947 -0.000034759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362943 RMS 0.000148679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00030 -0.00003 -0.00003 0.00002 0.00005 Eigenvalues --- 0.00011 0.00025 0.00437 0.00967 0.00975 Eigenvalues --- 0.01088 0.01571 0.01646 0.02275 0.04246 Eigenvalues --- 0.04428 0.05175 0.05263 0.05623 0.06593 Eigenvalues --- 0.07408 0.07770 0.07904 0.08352 0.10062 Eigenvalues --- 0.10272 0.13520 0.15088 0.16211 0.17856 Eigenvalues --- 0.21428 0.22120 0.22490 0.30089 0.32927 Eigenvalues --- 0.34419 0.43580 0.50066 0.59749 0.60057 Eigenvalues --- 0.62180 0.62905 0.64419 0.77426 0.81312 Eigenvalues --- 0.88925 1.37388 1.43194 1.43962 1.44851 Eigenvalues --- 1.45212 Eigenvalue 1 is -2.95D-04 should be greater than 0.000000 Eigenvector: Y17 Y18 Y19 X7 X8 1 0.73278 -0.46825 -0.38352 -0.12719 0.09511 X13 X10 X15 X1 X19 1 -0.09124 -0.07886 0.07712 -0.07611 0.07442 Eigenvalue 2 is -2.85D-05 should be greater than 0.000000 Eigenvector: X9 X10 Z18 Y19 X19 1 0.30149 0.27314 -0.26385 -0.25521 -0.25218 X16 Z16 Y18 X5 Z12 1 -0.23974 0.23677 0.21318 0.20682 0.19983 Eigenvalue 3 is -2.74D-05 should be greater than 0.000000 Eigenvector: Y19 Y18 X10 X12 X19 1 0.60430 -0.57074 0.17214 -0.16754 -0.13217 Z8 Z7 Z10 Z15 X7 1 0.13195 -0.12952 -0.12380 0.12210 0.11487 Quadratic step=1.222D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.874D-04. Angle between NR and scaled steps= 29.78 degrees. Angle between quadratic step and forces= 83.57 degrees. Linear search not attempted -- first point. TrRot= -0.005606 -0.001868 0.000422 -0.054029 -0.001192 0.052467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.50937 -0.00019 0.00000 0.04081 0.03450 -1.47487 Y1 -0.45281 0.00003 0.00000 -0.00923 -0.00880 -0.46161 Z1 0.00000 -0.00032 0.00000 -0.00554 -0.00684 -0.00684 X2 -2.71097 0.00009 0.00000 0.01035 0.00857 -2.70241 Y2 0.80837 0.00003 0.00000 -0.01068 -0.00847 0.79990 Z2 -2.17241 0.00008 0.00000 0.01092 0.00808 -2.16433 X3 -2.61254 0.00031 0.00000 -0.00468 -0.00200 -2.61454 Y3 3.61673 -0.00012 0.00000 -0.01005 -0.00798 3.60875 Z3 -2.23511 0.00020 0.00000 0.01454 0.01162 -2.22349 X4 -1.06205 0.00024 0.00000 -0.01338 -0.01105 -1.07310 Y4 4.87296 -0.00020 0.00000 -0.00320 -0.00342 4.86954 Z4 -0.29270 0.00003 0.00000 0.01640 0.01524 -0.27747 X5 0.06343 -0.00030 0.00000 0.00417 0.00225 0.06568 Y5 3.57680 0.00036 0.00000 -0.00021 -0.00208 3.57472 Z5 1.58682 -0.00035 0.00000 0.00731 0.00759 1.59441 X6 -0.20675 -0.00020 0.00000 0.03967 0.03328 -0.17348 Y6 0.84002 0.00006 0.00000 -0.00510 -0.00660 0.83342 Z6 1.76259 0.00029 0.00000 -0.00717 -0.00700 1.75558 X7 -1.71203 -0.00003 0.00000 0.06361 0.05399 -1.65804 Y7 -2.50009 -0.00011 0.00000 -0.01251 -0.01179 -2.51188 Z7 0.09630 0.00004 0.00000 -0.01445 -0.01583 0.08047 X8 -0.87443 -0.00001 0.00000 -0.03707 -0.03137 -0.90579 Y8 6.91785 0.00005 0.00000 0.00001 -0.00047 6.91738 Z8 -0.45463 0.00008 0.00000 0.02834 0.02724 -0.42739 X9 1.20224 -0.00001 0.00000 -0.00515 -0.00732 1.19491 Y9 4.50784 0.00003 0.00000 0.00580 0.00226 4.51010 Z9 3.02589 0.00003 0.00000 0.01113 0.01270 3.03859 X10 0.67881 0.00036 0.00000 0.07180 0.06206 0.74087 Y10 -0.09316 -0.00022 0.00000 -0.00692 -0.00975 -0.10290 Z10 3.36783 0.00010 0.00000 -0.02462 -0.02330 3.34453 X11 -3.81233 0.00012 0.00000 -0.00582 -0.00759 -3.81993 Y11 -0.56736 -0.00002 0.00000 -0.01312 -0.00928 -0.57665 Z11 -3.99937 0.00011 0.00000 0.02232 0.01824 -3.98114 X12 -4.70157 -0.00015 0.00000 -0.03167 -0.03023 -4.73180 Y12 0.24455 0.00007 0.00000 -0.01535 -0.01019 0.23436 Z12 -5.64746 -0.00017 0.00000 0.03415 0.02893 -5.61853 X13 -3.89273 -0.00002 0.00000 0.00361 -0.00137 -3.89410 Y13 -2.60600 -0.00007 0.00000 -0.01392 -0.00997 -2.61597 Z13 -3.97853 0.00002 0.00000 0.02119 0.01715 -3.96138 X14 -3.87374 -0.00004 0.00000 -0.01581 -0.00894 -3.88268 Y14 4.99786 0.00001 0.00000 -0.01575 -0.01180 4.98606 Z14 -3.95098 0.00002 0.00000 0.01758 0.01307 -3.93792 X15 -3.80695 -0.00007 0.00000 -0.03199 -0.02187 -3.82882 Y15 7.03563 0.00016 0.00000 -0.01480 -0.01094 7.02469 Z15 -4.02121 -0.00001 0.00000 0.02081 0.01623 -4.00498 X16 -5.06131 -0.00008 0.00000 -0.00864 -0.00131 -5.06262 Y16 4.19255 -0.00007 0.00000 -0.02271 -0.01701 4.17554 Z16 -5.40302 -0.00011 0.00000 0.01481 0.00894 -5.39408 X17 -8.71358 0.00002 0.00000 -0.03544 -0.04024 -8.75382 Y17 2.16094 0.00008 0.00000 0.19690 0.20884 2.36978 Z17 2.47460 0.00004 0.00000 -0.04169 -0.05184 2.42276 X18 -10.65060 -0.00008 0.00000 -0.07257 -0.07563 -10.72623 Y18 2.11996 -0.00002 0.00000 0.00327 0.01818 2.13814 Z18 0.65620 -0.00005 0.00000 0.00195 -0.01053 0.64566 X19 -8.49222 0.00003 0.00000 0.05284 0.04428 -8.44794 Y19 2.06862 -0.00004 0.00000 -0.11236 -0.10073 1.96789 Z19 5.12116 -0.00003 0.00000 -0.05992 -0.06967 5.05149 Item Value Threshold Converged? 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THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 28 08:51:08 2016.