Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5268. 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\ENDO-INNER-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 -0.38339 0.23962 0. C 0.0952 -1.01405 -0.57067 C 1.23947 1.50131 -1.36811 H -1.18894 0.18132 0.73171 H -0.38907 -1.93165 -0.24004 C 1.75589 0.21972 -1.91922 C 1.71571 2.69945 -1.74608 H 1.35086 3.6353 -1.35032 H 2.50667 2.82869 -2.46995 C 2.77933 0.16233 -2.78766 H 3.30805 1.03135 -3.15073 H 3.1583 -0.76282 -3.19705 C 1.09682 -1.01967 -1.47088 H 1.46208 -1.94851 -1.91088 C 0.15459 1.41609 -0.37501 H -0.19382 2.35983 0.04557 O -1.40319 -0.1458 -3.97704 S -1.88218 0.98284 -3.28792 O -2.9036 1.28544 -2.36834 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 -0.383387 0.239617 0.000000 2 6 0 0.095205 -1.014046 -0.570667 3 6 0 1.239470 1.501306 -1.368108 4 1 0 -1.188936 0.181325 0.731714 5 1 0 -0.389066 -1.931653 -0.240039 6 6 0 1.755890 0.219717 -1.919222 7 6 0 1.715706 2.699453 -1.746085 8 1 0 1.350858 3.635298 -1.350319 9 1 0 2.506665 2.828691 -2.469950 10 6 0 2.779334 0.162326 -2.787663 11 1 0 3.308052 1.031353 -3.150729 12 1 0 3.158297 -0.762821 -3.197049 13 6 0 1.096815 -1.019675 -1.470878 14 1 0 1.462077 -1.948506 -1.910883 15 6 0 0.154590 1.416095 -0.375008 16 1 0 -0.193822 2.359833 0.045566 17 8 0 -1.403190 -0.145801 -3.977043 18 16 0 -1.882176 0.982838 -3.287918 19 8 0 -2.903600 1.285442 -2.368336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458211 0.000000 3 C 2.469260 2.876153 0.000000 4 H 1.089822 2.184977 3.471133 0.000000 5 H 2.184505 1.088960 3.963569 2.459425 0.000000 6 C 2.874076 2.469544 1.487578 3.962440 3.471150 7 C 3.675023 4.218733 1.343585 4.573555 5.305222 8 H 4.044950 4.878619 2.136971 4.766062 5.937255 9 H 4.599605 4.918236 2.140511 5.560276 6.001553 10 C 4.216615 3.674707 2.485796 5.304106 4.573171 11 H 4.917384 4.600301 2.770853 6.001568 5.560593 12 H 4.875400 4.042713 3.486143 5.935067 4.763807 13 C 2.437272 1.346713 2.527105 3.393887 2.134130 14 H 3.441669 2.130196 3.499337 4.306665 2.493739 15 C 1.346904 2.438728 1.473253 2.134140 3.394288 16 H 2.129162 3.441851 2.188577 2.491375 4.305409 17 O 4.123762 3.821313 4.062407 4.724966 4.264143 18 S 3.689059 3.909096 3.701237 4.156976 4.473612 19 O 3.613065 4.184745 4.267562 3.710722 4.604588 6 7 8 9 10 6 C 0.000000 7 C 2.486098 0.000000 8 H 3.486244 1.079607 0.000000 9 H 2.770147 1.079954 1.800022 0.000000 10 C 1.343474 2.941632 4.020950 2.699035 0.000000 11 H 2.141161 2.700213 3.721911 2.082332 1.080077 12 H 2.136579 4.021655 5.101049 3.721862 1.080328 13 C 1.473595 3.780301 4.663459 4.218500 2.441704 14 H 2.188055 4.657790 5.612973 4.921924 2.638090 15 C 2.525882 2.442119 2.703175 3.452024 3.779169 16 H 3.498838 2.640388 2.441586 3.720252 4.657883 17 O 3.787877 4.774951 5.364808 5.138667 4.359251 18 S 3.961213 4.274199 4.608942 4.830960 4.759535 19 O 4.800866 4.870792 4.965742 5.626981 5.808008 11 12 13 14 15 11 H 0.000000 12 H 1.801008 0.000000 13 C 3.452272 2.700990 0.000000 14 H 3.718118 2.436644 1.090755 0.000000 15 C 4.218647 4.661957 2.832260 3.922878 0.000000 16 H 4.923848 5.612684 3.922553 5.013131 1.090374 17 O 4.925879 4.668647 3.646168 3.965920 4.223843 18 S 5.192268 5.334975 4.023193 4.655431 3.580667 19 O 6.265886 6.452033 4.703436 5.452230 3.652801 16 17 18 19 16 H 0.000000 17 O 4.891028 0.000000 18 S 3.982308 1.406466 0.000000 19 O 3.784725 2.624428 1.407304 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 -0.359563 2.024921 0.232060 2 6 0 -0.685408 1.723059 -1.156855 3 6 0 -1.375598 -0.107559 0.951397 4 1 0 0.155842 2.963981 0.432653 5 1 0 -0.383699 2.448530 -1.910844 6 6 0 -1.744948 -0.396134 -0.460407 7 6 0 -1.640095 -0.955203 1.959744 8 1 0 -1.379740 -0.754500 2.988085 9 1 0 -2.140782 -1.903234 1.829937 10 6 0 -2.426510 -1.495706 -0.822811 11 1 0 -2.761863 -2.250670 -0.127013 12 1 0 -2.695147 -1.716421 -1.845663 13 6 0 -1.333325 0.586974 -1.478026 14 1 0 -1.579138 0.344374 -2.512659 15 6 0 -0.684331 1.165969 1.217390 16 1 0 -0.447255 1.381208 2.259687 17 8 0 1.893367 -1.095431 -1.248860 18 16 0 2.174291 -0.650438 0.055444 19 8 0 2.849357 0.422408 0.666830 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2602906 0.6738321 0.6572790 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 327.0374041693 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) = -0.134603566135E-01 A.U. after 20 cycles NFock= 19 Conv=0.56D-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=2.60D-01 Max=4.48D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.27D-02 Max=1.16D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.81D-02 Max=3.88D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.21D-03 Max=4.53D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.50D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.05D-04 Max=3.27D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.18D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=4.14D-05 Max=3.58D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=6.12D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.23D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=2.78D-07 Max=3.19D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=3.79D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=6.51D-09 Max=4.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 91.86 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 -- -1.18884 -1.11973 -1.09049 -1.01346 -0.99074 Alpha occ. eigenvalues -- -0.90318 -0.83660 -0.76762 -0.73715 -0.72025 Alpha occ. eigenvalues -- -0.62863 -0.60611 -0.59247 -0.56129 -0.54565 Alpha occ. eigenvalues -- -0.54187 -0.52769 -0.52470 -0.50759 -0.49318 Alpha occ. eigenvalues -- -0.48729 -0.44878 -0.44159 -0.44084 -0.42703 Alpha occ. eigenvalues -- -0.40070 -0.39917 -0.35310 -0.32000 Alpha virt. eigenvalues -- -0.02936 -0.01482 0.01537 0.03740 0.03805 Alpha virt. eigenvalues -- 0.09356 0.11128 0.13932 0.14223 0.15312 Alpha virt. eigenvalues -- 0.16726 0.18847 0.19631 0.19862 0.21132 Alpha virt. eigenvalues -- 0.21418 0.21685 0.21928 0.22220 0.22447 Alpha virt. eigenvalues -- 0.22651 0.22769 0.23795 0.30413 0.31210 Alpha virt. eigenvalues -- 0.31546 0.32683 0.35317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.122190 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.157353 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.939069 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.849237 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.848655 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.954160 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.374956 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.842378 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840906 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.349397 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.843017 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841781 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 4.150293 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.846346 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.195155 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844236 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.568624 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.855457 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 H 0.000000 5 H 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.576791 Mulliken charges: 1 1 C -0.122190 2 C -0.157353 3 C 0.060931 4 H 0.150763 5 H 0.151345 6 C 0.045840 7 C -0.374956 8 H 0.157622 9 H 0.159094 10 C -0.349397 11 H 0.156983 12 H 0.158219 13 C -0.150293 14 H 0.153654 15 C -0.195155 16 H 0.155764 17 O -0.568624 18 S 1.144543 19 O -0.576791 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028573 2 C -0.006008 3 C 0.060931 6 C 0.045840 7 C -0.058240 10 C -0.034196 13 C 0.003361 15 C -0.039390 17 O -0.568624 18 S 1.144543 19 O -0.576791 APT charges: 1 1 C -0.101514 2 C -0.205536 3 C 0.091656 4 H 0.181879 5 H 0.185408 6 C 0.033882 7 C -0.474318 8 H 0.220727 9 H 0.167368 10 C -0.432004 11 H 0.164111 12 H 0.221265 13 C -0.151394 14 H 0.173714 15 C -0.236029 16 H 0.177805 17 O -0.622925 18 S 1.234469 19 O -0.628545 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.080365 2 C -0.020128 3 C 0.091656 6 C 0.033882 7 C -0.086223 10 C -0.046627 13 C 0.022320 15 C -0.058223 17 O -0.622925 18 S 1.234469 19 O -0.628545 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8318 Y= -0.7124 Z= 0.9803 Tot= 1.4698 N-N= 3.270374041693D+02 E-N=-5.827068185773D+02 KE=-3.416342113818D+01 Exact polarizability: 48.620 45.624 106.724 16.577 5.023 120.241 Approx polarizability: 38.022 40.521 91.482 14.388 9.168 94.861 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 --- -7.7047 -6.6526 -0.0608 -0.0160 -0.0037 3.5890 Low frequencies --- 7.1835 10.6481 16.5554 Diagonal vibrational polarizability: 617.0594716 1156.8327064 498.4942594 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 -- 6.8735 10.5204 16.4361 Red. masses -- 6.3732 4.6249 5.3004 Frc consts -- 0.0002 0.0003 0.0008 IR Inten -- 2.4210 1.7198 0.1796 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.13 0.04 0.00 -0.02 -0.12 0.15 -0.02 2 6 -0.06 -0.05 -0.11 -0.07 0.03 0.00 -0.16 0.16 -0.01 3 6 0.08 -0.01 -0.03 -0.03 0.05 0.03 0.14 0.02 -0.04 4 1 -0.01 0.01 -0.18 0.09 -0.02 -0.05 -0.22 0.20 -0.01 5 1 -0.07 -0.08 -0.15 -0.16 0.05 -0.01 -0.27 0.22 0.00 6 6 -0.08 0.00 0.01 0.06 -0.03 0.03 0.11 0.02 -0.03 7 6 0.26 -0.05 -0.02 -0.20 0.16 0.08 0.27 -0.04 -0.05 8 1 0.38 -0.06 -0.05 -0.26 0.22 0.09 0.29 -0.05 -0.06 9 1 0.29 -0.07 0.02 -0.30 0.21 0.13 0.37 -0.09 -0.06 10 6 -0.23 0.07 0.09 0.26 -0.16 0.02 0.23 -0.05 -0.04 11 1 -0.24 0.12 0.14 0.39 -0.21 0.02 0.35 -0.11 -0.05 12 1 -0.35 0.08 0.12 0.33 -0.21 0.02 0.21 -0.05 -0.04 13 6 -0.09 -0.05 -0.05 -0.07 0.02 0.02 -0.05 0.10 -0.02 14 1 -0.13 -0.08 -0.03 -0.15 0.04 0.04 -0.07 0.11 -0.02 15 6 0.06 0.02 -0.10 0.07 0.01 -0.01 0.01 0.08 -0.03 16 1 0.11 0.05 -0.11 0.15 -0.01 -0.02 0.04 0.07 -0.03 17 8 0.09 0.26 -0.09 0.03 0.16 -0.14 -0.12 -0.12 0.08 18 16 0.00 -0.03 0.03 -0.03 -0.04 -0.06 -0.10 -0.07 0.06 19 8 -0.05 -0.16 0.31 -0.02 -0.15 0.13 -0.06 -0.07 0.01 4 5 6 A A A Frequencies -- 21.6146 33.7873 39.3265 Red. masses -- 4.0382 13.2893 10.0725 Frc consts -- 0.0011 0.0089 0.0092 IR Inten -- 0.2745 1.2635 1.4598 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.09 0.05 -0.15 0.11 0.05 0.28 -0.11 0.00 2 6 0.15 -0.06 0.02 -0.16 0.11 0.05 0.18 -0.06 0.01 3 6 -0.02 0.04 0.05 -0.06 0.06 0.04 0.13 -0.04 0.01 4 1 -0.24 0.15 0.07 -0.18 0.12 0.05 0.38 -0.17 -0.01 5 1 0.26 -0.12 0.01 -0.19 0.13 0.05 0.19 -0.06 0.01 6 6 0.09 -0.02 0.03 -0.08 0.07 0.04 0.08 -0.01 0.01 7 6 0.06 0.00 0.04 -0.01 0.04 0.03 0.06 -0.01 0.01 8 1 -0.02 0.04 0.05 0.00 0.03 0.03 0.09 -0.03 0.01 9 1 0.22 -0.08 0.02 0.02 0.02 0.02 -0.04 0.04 0.02 10 6 0.03 0.01 0.04 -0.05 0.05 0.04 0.05 0.01 0.01 11 1 -0.11 0.09 0.06 -0.02 0.04 0.03 0.05 0.01 0.01 12 1 0.11 -0.03 0.03 -0.07 0.06 0.04 0.01 0.04 0.02 13 6 0.26 -0.12 0.01 -0.12 0.09 0.04 0.09 -0.01 0.02 14 1 0.46 -0.23 -0.01 -0.13 0.10 0.05 0.01 0.04 0.02 15 6 -0.20 0.13 0.07 -0.11 0.09 0.04 0.25 -0.11 0.00 16 1 -0.40 0.23 0.09 -0.10 0.08 0.04 0.33 -0.15 -0.01 17 8 -0.01 0.06 -0.11 0.67 -0.34 -0.12 -0.02 -0.01 -0.04 18 16 -0.06 -0.02 -0.07 0.10 -0.11 -0.08 -0.16 0.02 -0.02 19 8 -0.07 -0.06 0.01 -0.26 0.06 0.03 -0.56 0.25 0.02 7 8 9 A A A Frequencies -- 58.1141 194.4267 232.7565 Red. masses -- 22.2980 3.1783 20.3188 Frc consts -- 0.0444 0.0708 0.6486 IR Inten -- 42.8624 0.9774 48.3868 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.07 0.01 0.14 -0.07 -0.02 -0.01 0.00 0.00 2 6 0.07 -0.05 0.01 0.15 -0.08 -0.01 -0.01 0.01 0.00 3 6 0.05 -0.05 0.01 -0.13 0.07 0.02 0.00 0.00 0.00 4 1 0.12 -0.08 0.01 0.30 -0.15 -0.04 0.00 0.00 0.00 5 1 0.06 -0.04 0.01 0.30 -0.16 -0.03 0.00 0.00 0.00 6 6 0.03 -0.03 0.01 -0.13 0.07 0.02 0.00 0.00 0.00 7 6 0.04 -0.04 0.01 0.12 -0.05 -0.02 0.00 0.00 0.00 8 1 0.06 -0.06 0.01 0.20 -0.09 -0.04 -0.01 0.00 0.00 9 1 0.01 -0.03 0.01 0.25 -0.12 -0.04 -0.01 0.00 0.00 10 6 0.00 -0.01 0.01 0.11 -0.07 -0.02 0.00 0.00 0.00 11 1 -0.01 -0.01 0.01 0.24 -0.14 -0.03 0.00 0.00 0.00 12 1 -0.02 0.00 0.01 0.19 -0.12 -0.03 0.00 0.00 0.00 13 6 0.03 -0.03 0.01 -0.16 0.09 0.02 0.00 0.00 0.00 14 1 -0.01 0.00 0.02 -0.35 0.19 0.04 0.00 0.00 0.00 15 6 0.10 -0.07 0.00 -0.16 0.09 0.02 0.00 0.00 0.00 16 1 0.11 -0.08 0.00 -0.35 0.18 0.05 -0.01 0.01 0.00 17 8 0.43 -0.21 -0.03 0.00 0.00 0.00 0.30 0.50 -0.12 18 16 -0.57 0.36 -0.01 0.00 0.00 0.00 -0.19 -0.33 0.36 19 8 0.38 -0.23 -0.01 0.00 0.00 0.00 0.08 0.15 -0.58 10 11 12 A A A Frequencies -- 336.7969 386.2496 410.1078 Red. masses -- 2.5171 2.0982 2.2935 Frc consts -- 0.1682 0.1844 0.2273 IR Inten -- 0.0834 0.0625 9.7062 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.15 -0.08 -0.02 0.04 -0.03 0.01 2 6 -0.01 -0.02 0.01 -0.15 0.08 0.02 0.04 -0.01 0.00 3 6 -0.03 -0.05 0.02 -0.09 0.05 0.01 0.16 -0.10 -0.05 4 1 0.00 -0.03 0.02 0.51 -0.27 -0.06 -0.01 -0.01 0.03 5 1 -0.03 -0.02 0.00 -0.50 0.27 0.06 -0.01 0.04 0.02 6 6 -0.03 -0.05 0.02 0.08 -0.05 -0.01 0.17 -0.09 -0.05 7 6 0.10 0.12 0.20 0.03 -0.01 -0.01 -0.04 0.04 0.02 8 1 0.21 0.36 0.13 -0.11 0.05 0.01 -0.38 0.27 0.07 9 1 0.12 0.08 0.46 0.26 -0.13 -0.05 0.13 -0.05 0.06 10 6 -0.02 0.03 -0.25 -0.02 0.01 0.01 -0.05 0.02 0.03 11 1 -0.13 -0.10 -0.46 -0.26 0.15 0.05 0.13 -0.04 0.05 12 1 0.09 0.27 -0.34 0.11 -0.07 -0.01 -0.43 0.17 0.10 13 6 -0.01 -0.02 0.04 0.08 -0.05 -0.01 -0.09 0.07 -0.01 14 1 -0.01 -0.01 0.03 0.09 -0.05 -0.01 -0.37 0.24 0.02 15 6 -0.02 -0.03 -0.02 -0.08 0.04 0.01 -0.11 0.03 0.01 16 1 -0.01 -0.03 -0.02 -0.08 0.04 0.01 -0.41 0.16 0.05 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 420.2119 474.2117 553.7970 Red. masses -- 2.9220 4.6800 6.7464 Frc consts -- 0.3040 0.6201 1.2191 IR Inten -- 2.1621 0.4679 0.5723 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.12 -0.10 -0.17 -0.06 0.12 0.24 -0.10 2 6 -0.02 -0.03 -0.12 0.04 0.13 -0.16 0.12 0.25 -0.06 3 6 0.06 0.00 0.18 -0.11 -0.15 0.07 -0.07 -0.15 0.03 4 1 -0.03 0.00 -0.18 -0.08 -0.20 0.10 0.14 0.16 0.14 5 1 -0.06 -0.07 -0.16 0.12 0.21 -0.03 0.00 0.10 -0.23 6 6 0.08 0.04 0.16 0.05 0.18 -0.04 -0.07 -0.13 0.07 7 6 -0.08 -0.15 0.02 0.01 -0.07 0.19 -0.06 -0.14 0.07 8 1 -0.27 -0.38 0.10 0.17 0.11 0.13 -0.02 -0.16 0.06 9 1 -0.07 -0.13 -0.28 0.00 -0.09 0.44 -0.10 -0.12 0.08 10 6 0.06 0.14 -0.08 0.10 0.12 0.13 -0.08 -0.14 0.03 11 1 -0.03 -0.02 -0.31 0.17 0.26 0.32 -0.03 -0.18 0.02 12 1 0.13 0.42 -0.17 0.06 -0.11 0.20 -0.13 -0.11 0.03 13 6 -0.05 -0.04 0.04 0.06 0.12 -0.16 0.11 0.11 0.32 14 1 -0.17 -0.14 0.09 0.06 0.02 -0.13 0.13 0.08 0.30 15 6 0.01 0.07 0.00 -0.09 -0.18 -0.06 -0.07 -0.02 -0.35 16 1 0.01 0.23 -0.03 -0.01 -0.12 -0.08 -0.10 -0.02 -0.32 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 576.9415 595.5139 707.5546 Red. masses -- 1.0738 1.1216 2.6758 Frc consts -- 0.2106 0.2343 0.7893 IR Inten -- 12.7622 0.0173 0.3833 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.04 0.03 0.00 0.06 -0.03 -0.01 2 6 -0.01 0.01 0.00 0.04 -0.01 -0.01 -0.06 0.03 0.01 3 6 -0.04 0.02 0.01 -0.03 0.01 0.00 0.24 -0.12 -0.04 4 1 0.10 -0.05 -0.01 -0.10 0.06 0.02 0.06 -0.03 -0.01 5 1 0.09 -0.05 -0.01 0.11 -0.06 -0.02 -0.05 0.03 0.01 6 6 -0.04 0.03 0.01 0.02 -0.01 0.00 -0.23 0.13 0.03 7 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 8 1 -0.36 0.18 0.06 -0.42 0.21 0.07 -0.38 0.20 0.06 9 1 0.40 -0.20 -0.06 0.45 -0.23 -0.07 0.07 -0.04 -0.01 10 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 11 1 0.44 -0.25 -0.06 -0.39 0.22 0.05 -0.08 0.04 0.00 12 1 -0.39 0.23 0.06 0.37 -0.21 -0.05 0.38 -0.20 -0.05 13 6 0.02 -0.01 0.00 -0.04 0.03 0.01 0.02 -0.01 0.00 14 1 0.23 -0.12 -0.03 -0.16 0.09 0.03 0.41 -0.23 -0.05 15 6 0.02 -0.01 0.00 0.04 -0.02 -0.01 -0.02 0.01 0.00 16 1 0.21 -0.10 -0.02 0.19 -0.10 -0.03 -0.43 0.21 0.05 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 806.2148 817.7845 836.6093 Red. masses -- 1.2801 5.6263 3.4564 Frc consts -- 0.4902 2.2169 1.4254 IR Inten -- 75.9553 2.2505 0.6798 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.01 0.17 0.29 0.07 0.03 0.06 0.00 2 6 -0.05 0.01 0.02 -0.08 -0.23 0.24 0.02 0.05 -0.04 3 6 0.05 -0.03 0.00 -0.07 -0.10 0.03 0.02 -0.01 0.17 4 1 0.53 -0.25 -0.06 0.01 0.36 -0.03 0.02 0.11 -0.14 5 1 0.52 -0.30 -0.05 -0.27 -0.19 0.16 0.08 0.14 0.06 6 6 0.05 -0.02 -0.01 0.03 0.12 -0.04 -0.06 -0.07 -0.14 7 6 0.00 -0.01 0.01 -0.04 -0.12 0.09 -0.01 -0.08 0.18 8 1 0.05 -0.03 0.00 0.00 0.01 0.06 -0.16 -0.40 0.26 9 1 -0.14 0.06 0.04 0.02 -0.17 0.26 -0.04 -0.05 -0.09 10 6 0.01 0.01 0.00 0.08 0.14 0.01 -0.09 -0.13 -0.11 11 1 -0.13 0.09 0.03 0.19 0.20 0.14 0.01 -0.01 0.11 12 1 0.05 -0.03 0.00 0.01 0.03 0.06 -0.24 -0.44 0.02 13 6 -0.07 0.03 -0.01 -0.06 -0.12 -0.19 0.01 0.07 -0.19 14 1 0.28 -0.15 -0.05 -0.09 0.07 -0.21 0.09 0.18 -0.22 15 6 -0.07 0.04 -0.01 0.00 0.00 -0.23 0.09 0.14 0.11 16 1 0.28 -0.16 -0.05 -0.17 -0.08 -0.16 0.13 0.26 0.07 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 896.1293 951.5521 953.8516 Red. masses -- 1.5225 1.5664 1.5654 Frc consts -- 0.7203 0.8357 0.8392 IR Inten -- 0.3259 5.6291 2.6867 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.01 0.02 0.04 0.01 0.01 0.00 0.02 2 6 0.07 -0.04 -0.01 0.01 0.03 -0.03 0.01 0.01 0.02 3 6 0.07 -0.04 -0.01 -0.01 -0.02 -0.01 0.01 0.03 0.01 4 1 0.33 -0.17 -0.04 0.02 0.06 -0.07 -0.01 -0.03 0.18 5 1 -0.34 0.19 0.04 0.04 0.09 0.03 0.05 0.11 0.14 6 6 -0.07 0.04 0.01 -0.01 -0.02 0.02 -0.01 -0.02 0.02 7 6 0.00 0.00 0.00 -0.05 -0.09 -0.05 0.05 0.08 0.06 8 1 -0.06 0.02 0.01 0.16 0.36 -0.16 -0.16 -0.37 0.16 9 1 -0.09 0.05 0.01 0.01 -0.15 0.49 0.00 0.14 -0.48 10 6 0.00 0.00 0.00 -0.02 -0.06 0.11 -0.01 -0.04 0.10 11 1 0.08 -0.05 -0.01 -0.24 -0.32 -0.35 -0.21 -0.29 -0.32 12 1 0.05 -0.03 -0.01 0.20 0.38 -0.09 0.20 0.36 -0.08 13 6 0.09 -0.05 -0.01 0.00 0.03 -0.09 0.00 0.02 -0.10 14 1 -0.48 0.26 0.05 0.01 0.03 -0.08 0.04 0.07 -0.11 15 6 -0.09 0.05 0.01 0.03 0.06 0.06 -0.04 -0.06 -0.08 16 1 0.51 -0.26 -0.06 0.04 0.06 0.05 -0.05 -0.12 -0.05 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 959.6932 984.6858 993.4709 Red. masses -- 1.4486 1.6686 16.1238 Frc consts -- 0.7861 0.9533 9.3762 IR Inten -- 0.2047 0.2203 8.0598 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.01 -0.13 0.07 0.02 -0.02 0.01 0.00 2 6 0.07 -0.04 -0.01 0.12 -0.07 -0.02 0.02 -0.01 0.00 3 6 0.01 -0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 4 1 -0.37 0.20 0.04 0.52 -0.27 -0.06 0.07 -0.04 -0.01 5 1 -0.37 0.19 0.04 -0.49 0.26 0.06 -0.06 0.03 0.01 6 6 0.02 -0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 7 6 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 8 1 -0.02 0.02 0.00 0.05 -0.02 -0.01 0.07 -0.03 -0.01 9 1 -0.08 0.04 0.02 0.06 -0.03 -0.01 0.07 -0.03 -0.01 10 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 11 1 -0.08 0.06 0.03 -0.05 0.03 0.01 -0.01 0.00 0.00 12 1 -0.03 0.00 0.01 -0.04 0.02 0.01 0.00 0.01 0.00 13 6 -0.10 0.05 0.02 -0.08 0.04 0.01 -0.01 0.01 0.00 14 1 0.49 -0.27 -0.05 0.31 -0.17 -0.03 0.04 -0.02 0.00 15 6 -0.09 0.05 0.01 0.09 -0.04 -0.01 0.02 -0.01 0.00 16 1 0.46 -0.23 -0.06 -0.33 0.17 0.04 -0.07 0.03 0.01 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.16 0.26 0.61 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.12 -0.13 19 8 0.00 0.00 0.00 0.00 0.01 0.01 -0.31 -0.50 -0.34 28 29 30 A A A Frequencies -- 1030.0054 1037.9459 1098.4076 Red. masses -- 1.3905 1.3618 1.8778 Frc consts -- 0.8692 0.8644 1.3348 IR Inten -- 7.1437 180.1280 3.2306 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.07 -0.11 -0.13 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.18 3 6 0.05 -0.02 -0.01 0.03 -0.01 0.00 0.01 0.02 0.03 4 1 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.06 -0.05 -0.33 5 1 0.01 -0.01 0.00 -0.01 0.01 0.00 0.09 0.10 0.32 6 6 -0.04 0.02 0.00 0.04 -0.02 -0.01 0.00 0.01 -0.03 7 6 -0.12 0.06 0.02 -0.09 0.04 0.01 -0.01 -0.01 -0.01 8 1 0.50 -0.25 -0.08 0.36 -0.18 -0.06 0.03 0.06 -0.03 9 1 0.50 -0.25 -0.08 0.35 -0.18 -0.06 0.00 -0.02 0.05 10 6 0.09 -0.05 -0.01 -0.12 0.07 0.02 0.00 -0.01 0.02 11 1 -0.35 0.20 0.05 0.48 -0.28 -0.07 -0.03 -0.03 -0.03 12 1 -0.34 0.19 0.05 0.49 -0.28 -0.07 0.03 0.06 -0.01 13 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.03 0.04 0.05 14 1 -0.04 0.02 0.01 0.07 -0.03 -0.01 0.26 0.50 -0.11 15 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 -0.07 16 1 0.06 -0.03 -0.01 0.05 -0.03 -0.01 0.22 0.49 -0.22 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1162.9299 1193.7483 1267.6962 Red. masses -- 1.4174 1.0644 1.3574 Frc consts -- 1.1294 0.8937 1.2852 IR Inten -- 13.4493 3.3002 0.1724 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.02 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 3 6 0.04 0.07 0.06 0.02 0.03 0.03 0.05 0.08 0.07 4 1 0.00 -0.12 0.55 0.01 -0.13 0.62 -0.01 -0.01 -0.04 5 1 0.22 0.32 0.40 -0.25 -0.36 -0.45 -0.01 -0.01 -0.03 6 6 -0.01 -0.03 0.09 0.00 0.01 -0.04 -0.01 -0.04 0.11 7 6 -0.02 -0.01 -0.05 -0.01 -0.01 -0.01 -0.01 -0.01 -0.03 8 1 0.08 0.19 -0.10 0.02 0.04 -0.01 0.05 0.12 -0.06 9 1 0.00 -0.02 0.08 0.00 -0.01 0.04 0.01 -0.02 0.09 10 6 -0.01 -0.01 -0.05 0.00 -0.01 0.01 -0.01 0.00 -0.04 11 1 0.04 0.05 0.06 -0.02 -0.02 -0.03 0.04 0.05 0.07 12 1 -0.11 -0.20 0.03 0.02 0.04 -0.01 -0.07 -0.12 0.02 13 6 -0.02 -0.01 -0.07 -0.01 -0.01 0.00 -0.01 0.00 -0.03 14 1 -0.15 -0.28 0.04 0.13 0.26 -0.10 0.28 0.57 -0.23 15 6 -0.02 -0.02 -0.07 -0.01 -0.01 0.01 -0.01 -0.01 -0.03 16 1 0.12 0.26 -0.14 0.13 0.27 -0.07 -0.28 -0.59 0.16 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1276.5457 1314.0650 1329.6129 Red. masses -- 20.5566 1.2593 1.1743 Frc consts -- 19.7367 1.2812 1.2232 IR Inten -- 238.0677 8.4530 34.4140 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.02 -0.04 2 6 0.00 0.00 0.01 0.02 0.02 0.04 0.00 0.00 0.05 3 6 0.00 -0.01 0.00 0.01 0.01 0.05 0.03 0.05 0.01 4 1 0.01 -0.02 0.03 0.00 0.08 -0.37 -0.01 -0.04 0.05 5 1 0.00 0.00 0.01 -0.15 -0.22 -0.27 -0.04 -0.06 -0.03 6 6 0.00 0.00 -0.01 0.01 0.01 0.05 0.02 0.04 -0.04 7 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 -0.03 8 1 0.00 -0.01 0.00 0.17 0.38 -0.12 -0.18 -0.39 0.10 9 1 0.00 0.00 0.00 -0.03 0.06 -0.36 0.04 -0.07 0.49 10 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 0.01 11 1 -0.01 0.01 0.00 -0.14 -0.18 -0.27 -0.19 -0.24 -0.39 12 1 -0.01 0.02 0.00 -0.19 -0.36 0.13 -0.19 -0.37 0.15 13 6 0.00 0.00 0.00 0.02 0.05 -0.06 0.01 0.02 0.01 14 1 -0.05 -0.06 0.02 -0.07 -0.14 0.03 -0.09 -0.18 0.08 15 6 0.00 0.00 0.00 -0.04 -0.07 -0.01 0.00 0.01 -0.02 16 1 0.04 0.06 -0.02 0.06 0.13 -0.07 -0.09 -0.19 0.04 17 8 -0.12 -0.19 -0.55 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.20 0.32 0.40 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.28 -0.44 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1353.4654 1377.4053 1413.2021 Red. masses -- 1.5037 1.7650 6.0137 Frc consts -- 1.6229 1.9730 7.0762 IR Inten -- 1.5744 3.5393 24.3783 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.06 0.04 0.04 0.11 -0.05 -0.04 -0.20 2 6 0.02 0.04 0.04 -0.02 -0.01 -0.12 0.05 0.04 0.20 3 6 0.04 0.07 0.02 -0.04 -0.05 -0.08 -0.15 -0.23 -0.24 4 1 -0.01 0.07 -0.34 0.03 0.08 -0.15 -0.02 -0.14 0.41 5 1 -0.13 -0.19 -0.25 0.08 0.13 0.08 -0.18 -0.28 -0.27 6 6 -0.02 -0.05 0.06 0.01 -0.02 0.10 -0.01 -0.10 0.35 7 6 0.01 0.03 -0.05 0.02 0.05 -0.03 0.02 0.04 0.01 8 1 -0.15 -0.31 0.06 -0.14 -0.30 0.06 -0.10 -0.21 0.05 9 1 0.04 -0.05 0.43 0.03 0.00 0.20 -0.01 0.03 -0.13 10 6 -0.03 -0.05 -0.03 0.03 0.06 0.00 0.01 0.03 -0.04 11 1 0.17 0.21 0.35 -0.07 -0.07 -0.17 0.05 0.07 0.09 12 1 0.15 0.29 -0.14 -0.14 -0.28 0.13 -0.10 -0.20 0.09 13 6 0.02 0.06 -0.07 -0.03 -0.06 0.01 0.05 0.13 -0.18 14 1 -0.09 -0.18 0.03 0.22 0.45 -0.18 -0.04 -0.08 -0.04 15 6 -0.04 -0.08 -0.03 -0.02 -0.05 0.03 0.11 0.19 0.07 16 1 0.07 0.17 -0.09 0.22 0.46 -0.13 -0.02 -0.05 0.08 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1714.9706 1748.0727 1748.6404 Red. masses -- 10.1131 9.6147 9.5848 Frc consts -- 17.5246 17.3104 17.2678 IR Inten -- 2.5207 0.7097 0.8959 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.21 0.38 0.03 0.07 -0.04 0.07 0.19 -0.25 2 6 -0.20 -0.33 -0.20 -0.14 -0.25 -0.09 -0.07 -0.12 -0.01 3 6 -0.04 -0.10 0.11 0.00 0.03 -0.12 -0.10 -0.34 0.45 4 1 -0.08 -0.18 0.11 0.01 0.00 0.13 0.07 0.11 0.12 5 1 -0.11 -0.20 0.01 -0.01 -0.05 0.15 0.04 0.05 0.14 6 6 -0.08 -0.13 -0.03 0.30 0.48 0.19 -0.02 -0.02 -0.06 7 6 0.01 0.05 -0.08 -0.01 -0.03 0.06 0.10 0.31 -0.36 8 1 -0.01 0.00 -0.06 -0.01 -0.03 0.04 -0.06 -0.06 -0.23 9 1 0.01 0.02 0.01 -0.01 -0.02 0.00 0.13 0.23 0.06 10 6 0.05 0.07 0.04 -0.25 -0.41 -0.13 0.00 0.00 0.01 11 1 0.01 0.02 -0.02 -0.08 -0.18 0.20 0.00 0.00 0.01 12 1 0.02 0.02 0.05 -0.06 -0.05 -0.24 0.02 0.03 -0.01 13 6 0.21 0.38 0.05 0.11 0.20 0.06 0.07 0.13 0.00 14 1 0.02 0.01 0.17 0.07 0.12 0.09 -0.01 -0.03 0.05 15 6 0.12 0.31 -0.29 -0.03 -0.07 0.05 -0.06 -0.17 0.19 16 1 -0.05 -0.07 -0.15 0.03 0.06 0.00 -0.01 -0.06 0.15 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1765.5204 2725.3589 2726.6571 Red. masses -- 9.8104 1.0949 1.0949 Frc consts -- 18.0170 4.7916 4.7963 IR Inten -- 1.0383 39.6709 39.5955 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.20 0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.16 0.28 0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.09 -0.25 0.21 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.05 -0.07 -0.17 0.01 0.01 0.00 0.02 0.03 0.01 5 1 -0.03 -0.01 -0.19 -0.01 -0.02 0.02 0.00 -0.01 0.01 6 6 0.16 0.27 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 7 6 0.05 0.15 -0.18 0.00 0.00 0.00 -0.04 -0.06 -0.05 8 1 -0.04 -0.05 -0.12 0.00 0.00 0.02 0.14 0.08 0.64 9 1 0.06 0.10 0.02 0.01 0.01 0.00 0.34 0.65 0.04 10 6 -0.11 -0.18 -0.06 0.00 0.03 -0.08 0.00 0.00 0.00 11 1 -0.03 -0.08 0.07 -0.24 -0.53 0.43 0.01 0.02 -0.01 12 1 -0.02 0.00 -0.12 0.19 0.18 0.62 -0.01 0.00 -0.02 13 6 -0.18 -0.32 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.01 0.05 -0.17 -0.03 -0.03 -0.11 0.00 0.00 -0.01 15 6 0.11 0.27 -0.22 0.00 0.00 0.00 0.00 0.00 0.01 16 1 -0.07 -0.12 -0.11 0.00 0.00 -0.02 -0.02 -0.02 -0.11 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2743.1932 2746.7130 2753.8032 Red. masses -- 1.0702 1.0694 1.0734 Frc consts -- 4.7450 4.7536 4.7959 IR Inten -- 84.9136 45.8891 110.7613 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 -0.02 -0.03 0.00 -0.02 -0.03 -0.01 2 6 -0.01 -0.02 0.02 -0.01 -0.02 0.01 0.01 0.03 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.24 -0.44 -0.09 0.21 0.38 0.08 0.24 0.44 0.09 5 1 0.12 0.28 -0.29 0.08 0.19 -0.20 -0.15 -0.35 0.36 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.01 0.06 -0.01 0.00 -0.03 0.00 0.00 -0.01 9 1 0.03 0.06 0.00 -0.03 -0.05 0.00 0.03 0.06 0.01 10 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 -0.02 -0.05 0.04 -0.02 -0.05 0.04 -0.01 -0.03 0.02 12 1 0.02 0.02 0.06 0.01 0.01 0.03 0.00 0.00 -0.01 13 6 -0.01 -0.01 -0.04 -0.01 -0.01 -0.05 -0.01 0.00 -0.02 14 1 0.12 0.12 0.51 0.15 0.15 0.63 0.08 0.08 0.31 15 6 -0.01 0.00 -0.04 0.01 0.00 0.04 -0.01 -0.01 -0.04 16 1 0.11 0.10 0.49 -0.11 -0.10 -0.49 0.12 0.11 0.56 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2762.8317 2780.7400 2787.7421 Red. masses -- 1.0801 1.0544 1.0545 Frc consts -- 4.8574 4.8039 4.8285 IR Inten -- 197.7576 233.1434 118.9083 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.04 0.03 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 1 0.25 0.45 0.09 0.01 0.02 0.00 0.03 0.06 0.01 5 1 0.19 0.45 -0.46 -0.01 -0.03 0.03 0.02 0.05 -0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 0.02 -0.03 0.01 0.03 -0.04 8 1 -0.01 -0.01 -0.05 0.11 0.08 0.44 0.14 0.11 0.55 9 1 0.03 0.07 0.01 -0.19 -0.37 -0.05 -0.24 -0.45 -0.06 10 6 0.00 -0.01 0.00 -0.03 -0.04 -0.02 0.02 0.03 0.01 11 1 0.03 0.06 -0.06 0.16 0.37 -0.34 -0.13 -0.29 0.27 12 1 0.02 0.01 0.06 0.14 0.12 0.54 -0.12 -0.10 -0.43 13 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.01 14 1 -0.08 -0.08 -0.34 0.01 0.01 0.03 -0.01 -0.01 -0.06 15 6 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 16 1 0.08 0.07 0.33 0.00 0.00 0.02 0.02 0.01 0.07 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1432.004082678.324722745.77633 X 0.99918 0.04036 -0.00435 Y -0.04048 0.98283 -0.18001 Z -0.00299 0.18003 0.98366 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06048 0.03234 0.03154 Rotational constants (GHZ): 1.26029 0.67383 0.65728 Zero-point vibrational energy 341740.2 (Joules/Mol) 81.67787 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 9.89 15.14 23.65 31.10 48.61 (Kelvin) 56.58 83.61 279.74 334.88 484.58 555.73 590.05 604.59 682.28 796.79 830.09 856.81 1018.01 1159.96 1176.61 1203.69 1289.33 1369.07 1372.38 1380.78 1416.74 1429.38 1481.95 1493.37 1580.36 1673.19 1717.54 1823.93 1836.66 1890.64 1913.01 1947.33 1981.78 2033.28 2467.46 2515.08 2515.90 2540.19 3921.18 3923.05 3946.84 3951.90 3962.10 3975.09 4000.86 4010.93 Zero-point correction= 0.130162 (Hartree/Particle) Thermal correction to Energy= 0.143122 Thermal correction to Enthalpy= 0.144066 Thermal correction to Gibbs Free Energy= 0.082329 Sum of electronic and zero-point Energies= 0.116702 Sum of electronic and thermal Energies= 0.129662 Sum of electronic and thermal Enthalpies= 0.130606 Sum of electronic and thermal Free Energies= 0.068869 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.811 41.735 129.937 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.733 Vibrational 88.033 35.773 57.939 Vibration 1 0.593 1.987 8.756 Vibration 2 0.593 1.987 7.910 Vibration 3 0.593 1.986 7.024 Vibration 4 0.593 1.985 6.480 Vibration 5 0.594 1.983 5.594 Vibration 6 0.594 1.981 5.293 Vibration 7 0.596 1.974 4.520 Vibration 8 0.635 1.848 2.185 Vibration 9 0.654 1.791 1.858 Vibration 10 0.718 1.602 1.227 Vibration 11 0.755 1.500 1.015 Vibration 12 0.774 1.448 0.926 Vibration 13 0.783 1.426 0.891 Vibration 14 0.831 1.307 0.726 Vibration 15 0.909 1.131 0.536 Vibration 16 0.933 1.081 0.491 Vibration 17 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.135293D-37 -37.868725 -87.195962 Total V=0 0.100346D+23 22.001502 50.660330 Vib (Bot) 0.136044D-51 -51.866322 -119.426620 Vib (Bot) 1 0.301469D+02 1.479243 3.406084 Vib (Bot) 2 0.196953D+02 1.294363 2.980381 Vib (Bot) 3 0.126046D+02 1.100529 2.534062 Vib (Bot) 4 0.958292D+01 0.981498 2.259982 Vib (Bot) 5 0.612644D+01 0.787208 1.812613 Vib (Bot) 6 0.526144D+01 0.721105 1.660405 Vib (Bot) 7 0.355417D+01 0.550738 1.268122 Vib (Bot) 8 0.102771D+01 0.011872 0.027336 Vib (Bot) 9 0.845174D+00 -0.073054 -0.168213 Vib (Bot) 10 0.552439D+00 -0.257716 -0.593413 Vib (Bot) 11 0.466050D+00 -0.331568 -0.763463 Vib (Bot) 12 0.431369D+00 -0.365151 -0.840791 Vib (Bot) 13 0.417791D+00 -0.379040 -0.872773 Vib (Bot) 14 0.354430D+00 -0.450470 -1.037246 Vib (Bot) 15 0.282342D+00 -0.549225 -1.264637 Vib (Bot) 16 0.264929D+00 -0.576870 -1.328293 Vib (Bot) 17 0.251897D+00 -0.598777 -1.378734 Vib (V=0) 0.100903D+09 8.003905 18.429672 Vib (V=0) 1 0.306511D+02 1.486446 3.422668 Vib (V=0) 2 0.202017D+02 1.305387 3.005765 Vib (V=0) 3 0.131145D+02 1.117752 2.573720 Vib (V=0) 4 0.100960D+02 1.004147 2.312135 Vib (V=0) 5 0.664681D+01 0.822613 1.894137 Vib (V=0) 6 0.578515D+01 0.762314 1.755294 Vib (V=0) 7 0.408917D+01 0.611635 1.408342 Vib (V=0) 8 0.164289D+01 0.215608 0.496456 Vib (V=0) 9 0.148200D+01 0.170847 0.393391 Vib (V=0) 10 0.124511D+01 0.095208 0.219224 Vib (V=0) 11 0.118352D+01 0.073176 0.168495 Vib (V=0) 12 0.116036D+01 0.064594 0.148733 Vib (V=0) 13 0.115157D+01 0.061292 0.141130 Vib (V=0) 14 0.111288D+01 0.046448 0.106950 Vib (V=0) 15 0.107421D+01 0.031089 0.071585 Vib (V=0) 16 0.106585D+01 0.027697 0.063774 Vib (V=0) 17 0.105987D+01 0.025252 0.058144 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.116167D+07 6.065083 13.965369 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098253 -0.000002515 0.000090592 2 6 0.000023488 0.000033178 0.000023970 3 6 0.000066292 0.000013849 0.000082555 4 1 0.000014198 -0.000002456 0.000007095 5 1 0.000000190 0.000007281 -0.000000554 6 6 0.000033827 0.000016835 0.000040183 7 6 0.000058995 0.000017233 0.000070407 8 1 0.000008658 -0.000001354 0.000006714 9 1 -0.000002941 0.000001403 0.000007040 10 6 0.000046017 0.000021209 0.000047759 11 1 0.000003868 -0.000003487 0.000009226 12 1 0.000001266 0.000005128 0.000002415 13 6 -0.000005598 0.000026463 -0.000006688 14 1 -0.000008329 0.000013933 -0.000000574 15 6 0.000115177 0.000005407 0.000122527 16 1 0.000018466 -0.000009627 0.000010496 17 8 -0.000307317 -0.000035729 -0.000178194 18 16 -0.000246367 -0.000117192 -0.000266734 19 8 0.000081857 0.000010441 -0.000068234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307317 RMS 0.000079821 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 --- 0.00001 0.00003 0.00006 0.00011 0.00062 Eigenvalues --- 0.00081 0.00338 0.00438 0.00972 0.00981 Eigenvalues --- 0.01097 0.01574 0.01654 0.02336 0.04188 Eigenvalues --- 0.04568 0.05181 0.05264 0.05626 0.06631 Eigenvalues --- 0.07462 0.07793 0.07905 0.08235 0.10064 Eigenvalues --- 0.10287 0.13509 0.15132 0.16087 0.17838 Eigenvalues --- 0.21684 0.21897 0.22494 0.30157 0.32920 Eigenvalues --- 0.34504 0.43590 0.50020 0.59676 0.60005 Eigenvalues --- 0.62182 0.62944 0.64429 0.77400 0.81261 Eigenvalues --- 0.88879 1.37220 1.43107 1.43724 1.44515 Eigenvalues --- 1.45070 Quadratic step=2.410D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.160D-03. Angle between NR and scaled steps= 48.25 degrees. Angle between quadratic step and forces= 28.92 degrees. Linear search not attempted -- first point. 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23,-0.00007041,-0.00000866,0.00000135,-0.00000671,0.00000294,-0.000001 40,-0.00000704,-0.00004602,-0.00002121,-0.00004776,-0.00000387,0.00000 349,-0.00000923,-0.00000127,-0.00000513,-0.00000241,0.00000560,-0.0000 2646,0.00000669,0.00000833,-0.00001393,0.00000057,-0.00011518,-0.00000 541,-0.00012253,-0.00001847,0.00000963,-0.00001050,0.00030732,0.000035 73,0.00017819,0.00024637,0.00011719,0.00026673,-0.00008186,-0.00001044 ,0.00006823|||@ WE SHOULD BE CAREFUL TO GET OUT OF AN EXPERIENCE ONLY THE WISDOM THAT IS IN IT -- AND STOP THERE; LEST WE BE LIKE THE CAT THAT SITS DOWN ON A HOT STOVE-LID. SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN; BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE. -- MARK TWAIN 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 Mon Nov 28 08:42:01 2016.