Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4032. 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 20-Oct-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Ald er Cycloaddition\cyclohexene_ts_freq.chk Default route: MaxDisk=10GB ---------------------------- # freq am1 geom=connectivity ---------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=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 -0.38379 1.41424 -0.51229 H -0.08942 1.04733 -1.50749 H -0.27234 2.49819 -0.37023 C -1.25513 0.69868 0.28665 H -1.84315 1.22259 1.05723 C -1.25506 -0.6988 0.28664 H -1.84303 -1.22277 1.05723 C -0.38365 -1.41426 -0.51229 H -0.08933 -1.04733 -1.50748 H -0.2721 -2.4982 -0.37023 C 1.45598 0.69152 0.25209 H 1.30065 1.24148 1.19156 H 2.00076 1.24149 -0.52971 C 1.45604 -0.69139 0.25208 H 2.00087 -1.24131 -0.52973 H 1.30077 -1.24137 1.19156 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 -0.383788 1.414238 -0.512286 2 1 0 -0.089422 1.047335 -1.507485 3 1 0 -0.272342 2.498192 -0.370233 4 6 0 -1.255127 0.698681 0.286647 5 1 0 -1.843146 1.222594 1.057234 6 6 0 -1.255061 -0.698796 0.286643 7 1 0 -1.843029 -1.222772 1.057226 8 6 0 -0.383649 -1.414264 -0.512288 9 1 0 -0.089326 -1.047326 -1.507484 10 1 0 -0.272097 -2.498205 -0.370234 11 6 0 1.455976 0.691516 0.252087 12 1 0 1.300648 1.241480 1.191559 13 1 0 2.000765 1.241490 -0.529713 14 6 0 1.456036 -0.691393 0.252081 15 1 0 2.000867 -1.241309 -0.529730 16 1 0 1.300766 -1.241368 1.191555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100768 0.000000 3 H 1.098889 1.852509 0.000000 4 C 1.381864 2.167796 2.153044 0.000000 5 H 2.151707 3.111920 2.476335 1.101842 0.000000 6 C 2.421222 2.761627 3.408512 1.397476 2.152067 7 H 3.398025 3.847891 4.283722 2.152069 2.445367 8 C 2.828502 2.671415 3.916617 2.421220 3.398022 9 H 2.671408 2.094661 3.727940 2.761619 3.847883 10 H 3.916613 3.727943 4.996397 3.408507 4.283714 11 C 2.119274 2.368745 2.576518 2.711332 3.437224 12 H 2.402137 3.042175 2.548101 2.765047 3.146719 13 H 2.390866 2.315732 2.602259 3.400282 4.158654 14 C 2.898775 2.916795 3.680764 3.046950 3.898233 15 H 3.569148 3.250109 4.379131 3.877051 4.833809 16 H 3.576736 3.802052 4.347202 3.333952 3.996665 6 7 8 9 10 6 C 0.000000 7 H 1.101842 0.000000 8 C 1.381863 2.151704 0.000000 9 H 2.167788 3.111911 1.100766 0.000000 10 H 2.153040 2.476327 1.098886 1.852509 0.000000 11 C 3.046946 3.898228 2.898758 2.916782 3.680739 12 H 3.333945 3.996660 3.576720 3.802038 4.347179 13 H 3.877054 4.833809 3.569140 3.250106 4.379115 14 C 2.711328 3.437216 2.119256 2.368734 2.576488 15 H 3.400272 4.158642 2.390844 2.315715 2.602228 16 H 2.765050 3.146718 2.402130 3.042173 2.548082 11 12 13 14 15 11 C 0.000000 12 H 1.099634 0.000000 13 H 1.100217 1.858209 0.000000 14 C 1.382909 2.154706 2.154987 0.000000 15 H 2.154984 3.101190 2.482799 1.100217 0.000000 16 H 2.154700 2.482848 3.101185 1.099633 1.858215 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.383788 -1.414238 0.512286 2 1 0 -0.089422 -1.047335 1.507485 3 1 0 -0.272342 -2.498192 0.370233 4 6 0 -1.255127 -0.698680 -0.286647 5 1 0 -1.843146 -1.222594 -1.057234 6 6 0 -1.255061 0.698796 -0.286643 7 1 0 -1.843029 1.222772 -1.057226 8 6 0 -0.383649 1.414264 0.512288 9 1 0 -0.089326 1.047326 1.507484 10 1 0 -0.272097 2.498205 0.370234 11 6 0 1.455976 -0.691516 -0.252087 12 1 0 1.300648 -1.241480 -1.191559 13 1 0 2.000765 -1.241490 0.529713 14 6 0 1.456036 0.691393 -0.252081 15 1 0 2.000867 1.241309 0.529730 16 1 0 1.300766 1.241368 -1.191555 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764309 3.8583038 2.4541289 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1995175646 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111654645180 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.32D-09 Max=1.36D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 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) Virtual (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 -- -1.36475 -1.17080 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169141 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890071 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897616 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165119 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878539 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165122 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878539 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169138 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890071 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897616 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212140 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891995 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 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.895379 0.000000 0.000000 0.000000 14 C 0.000000 4.212138 0.000000 0.000000 15 H 0.000000 0.000000 0.895379 0.000000 16 H 0.000000 0.000000 0.000000 0.891995 Mulliken charges: 1 1 C -0.169141 2 H 0.109929 3 H 0.102384 4 C -0.165119 5 H 0.121461 6 C -0.165122 7 H 0.121461 8 C -0.169138 9 H 0.109929 10 H 0.102384 11 C -0.212140 12 H 0.108005 13 H 0.104621 14 C -0.212138 15 H 0.104621 16 H 0.108005 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043172 4 C -0.043658 6 C -0.043662 8 C 0.043174 11 C 0.000485 14 C 0.000488 APT charges: 1 1 C -0.032828 2 H 0.044900 3 H 0.067332 4 C -0.168935 5 H 0.101529 6 C -0.168942 7 H 0.101529 8 C -0.032823 9 H 0.044899 10 H 0.067333 11 C -0.129072 12 H 0.052433 13 H 0.064623 14 C -0.129076 15 H 0.064624 16 H 0.052434 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.079404 4 C -0.067406 6 C -0.067412 8 C 0.079409 11 C -0.012016 14 C -0.012018 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= 0.0000 Z= 0.1266 Tot= 0.5605 N-N= 1.421995175646D+02 E-N=-2.403667055678D+02 KE=-2.140087259915D+01 Exact polarizability: 66.763 0.000 74.362 8.393 0.000 41.026 Approx polarizability: 55.348 0.000 63.270 7.301 0.000 28.362 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 --- -956.2166 -2.1028 -0.0682 -0.0032 -0.0009 2.0603 Low frequencies --- 2.1457 147.2149 246.6372 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3288742 1.4055778 1.2374297 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 -- -956.2166 147.2149 246.6372 Red. masses -- 6.2257 1.9527 4.8563 Frc consts -- 3.3539 0.0249 0.1741 IR Inten -- 5.6226 0.2692 0.3400 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.09 -0.08 0.05 0.04 0.06 0.25 0.16 -0.09 2 1 -0.27 -0.08 0.16 0.11 0.12 0.02 0.07 0.14 -0.02 3 1 0.08 0.05 -0.05 0.04 0.03 0.14 0.25 0.15 -0.06 4 6 -0.03 0.09 -0.04 0.00 -0.02 0.05 0.12 0.08 -0.05 5 1 -0.12 -0.05 0.13 -0.02 -0.08 0.11 0.22 0.03 -0.09 6 6 -0.03 -0.09 -0.04 0.00 -0.02 -0.05 -0.12 0.08 0.05 7 1 -0.12 0.05 0.13 0.02 -0.08 -0.11 -0.22 0.03 0.09 8 6 0.31 -0.09 -0.08 -0.05 0.04 -0.06 -0.25 0.16 0.09 9 1 -0.27 0.08 0.16 -0.11 0.12 -0.02 -0.07 0.14 0.02 10 1 0.08 -0.05 -0.05 -0.04 0.03 -0.14 -0.25 0.15 0.06 11 6 -0.29 -0.13 0.12 -0.06 -0.02 -0.17 0.03 -0.23 0.03 12 1 0.22 0.06 -0.09 -0.21 0.23 -0.29 0.19 -0.27 0.02 13 1 0.21 0.06 -0.09 -0.02 -0.26 -0.37 0.14 -0.15 0.03 14 6 -0.29 0.13 0.12 0.06 -0.02 0.17 -0.03 -0.23 -0.03 15 1 0.21 -0.06 -0.09 0.02 -0.26 0.37 -0.14 -0.15 -0.03 16 1 0.22 -0.06 -0.09 0.21 0.23 0.29 -0.19 -0.27 -0.02 4 5 6 A A A Frequencies -- 272.3946 389.6357 422.0997 Red. masses -- 2.8226 2.8256 2.0647 Frc consts -- 0.1234 0.2527 0.2167 IR Inten -- 0.4650 0.0432 2.4977 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.16 0.01 0.24 0.05 0.04 0.00 -0.05 2 1 -0.12 0.12 0.14 -0.01 0.47 -0.02 0.28 -0.02 -0.12 3 1 -0.05 0.01 0.29 0.08 0.21 0.33 -0.09 -0.01 -0.07 4 6 0.17 0.00 -0.08 -0.10 0.00 -0.06 -0.11 0.03 0.12 5 1 0.38 -0.02 -0.23 -0.11 -0.12 0.04 -0.39 0.00 0.35 6 6 0.17 0.00 -0.08 -0.10 0.00 -0.06 0.11 0.03 -0.12 7 1 0.38 0.02 -0.23 -0.11 0.12 0.04 0.39 0.00 -0.35 8 6 -0.03 -0.03 0.16 0.01 -0.24 0.05 -0.04 0.00 0.05 9 1 -0.12 -0.12 0.14 -0.01 -0.47 -0.02 -0.28 -0.02 0.12 10 1 -0.05 -0.01 0.29 0.08 -0.21 0.33 0.09 -0.01 0.07 11 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 0.12 -0.02 -0.02 12 1 -0.25 0.00 -0.06 0.05 -0.01 0.00 0.20 -0.05 -0.02 13 1 -0.03 -0.01 -0.14 0.07 -0.01 -0.01 0.17 0.04 -0.02 14 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 -0.12 -0.02 0.02 15 1 -0.03 0.01 -0.14 0.07 0.01 -0.01 -0.17 0.04 0.02 16 1 -0.25 0.00 -0.06 0.05 0.01 0.00 -0.20 -0.05 0.02 7 8 9 A A A Frequencies -- 506.0001 629.6344 685.4306 Red. masses -- 3.5554 2.0822 1.0990 Frc consts -- 0.5363 0.4863 0.3042 IR Inten -- 0.8480 0.5524 1.2970 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.08 0.01 -0.07 0.07 0.00 0.00 0.01 2 1 -0.02 0.18 -0.02 0.08 -0.48 0.19 -0.01 0.03 0.01 3 1 -0.15 -0.01 0.24 -0.13 -0.05 -0.31 0.00 0.00 0.05 4 6 0.07 0.02 -0.09 0.11 0.11 0.12 0.01 0.00 0.02 5 1 0.25 0.07 -0.25 0.24 0.03 0.06 0.03 0.00 0.00 6 6 -0.07 0.02 0.09 -0.11 0.11 -0.12 0.01 0.00 0.02 7 1 -0.25 0.07 0.25 -0.24 0.03 -0.06 0.03 0.00 0.00 8 6 0.13 0.00 -0.08 -0.02 -0.07 -0.07 0.00 0.00 0.01 9 1 0.02 0.18 0.02 -0.08 -0.48 -0.19 -0.01 -0.03 0.01 10 1 0.15 -0.01 -0.24 0.13 -0.05 0.31 0.00 0.00 0.05 11 6 0.26 -0.04 -0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 12 1 0.24 -0.02 -0.10 -0.03 0.01 0.00 0.48 -0.11 -0.06 13 1 0.24 -0.03 -0.11 0.03 -0.01 -0.03 -0.38 0.11 0.29 14 6 -0.26 -0.04 0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 15 1 -0.24 -0.03 0.11 -0.03 -0.01 0.03 -0.38 -0.11 0.29 16 1 -0.24 -0.02 0.10 0.03 0.01 0.00 0.48 0.11 -0.06 10 11 12 A A A Frequencies -- 729.4847 816.7589 876.3296 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2721 0.3664 0.3664 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 -0.02 0.04 0.03 0.00 0.00 0.00 2 1 -0.25 -0.14 0.15 -0.36 -0.12 0.18 0.04 -0.01 -0.01 3 1 0.35 0.11 -0.30 0.44 0.13 -0.30 0.01 0.00 -0.02 4 6 -0.05 0.00 0.04 -0.07 -0.02 0.02 -0.01 0.00 0.00 5 1 0.31 0.03 -0.26 0.04 -0.01 -0.07 0.03 0.00 -0.03 6 6 -0.05 0.00 0.04 0.07 -0.02 -0.02 -0.01 0.00 0.00 7 1 0.31 -0.03 -0.26 -0.04 -0.01 0.07 0.03 0.00 -0.03 8 6 0.00 -0.03 0.02 0.02 0.04 -0.03 0.00 0.00 0.00 9 1 -0.25 0.14 0.15 0.36 -0.12 -0.18 0.04 0.01 -0.01 10 1 0.35 -0.11 -0.30 -0.44 0.13 0.30 0.01 0.00 -0.02 11 6 0.02 0.00 -0.02 0.04 -0.01 -0.02 -0.01 0.00 -0.02 12 1 -0.01 0.01 -0.02 0.04 0.02 -0.04 -0.09 -0.42 0.26 13 1 0.00 -0.02 -0.02 0.04 -0.03 -0.04 0.23 0.42 0.13 14 6 0.02 0.00 -0.02 -0.04 -0.01 0.02 -0.01 0.00 -0.02 15 1 0.00 0.02 -0.02 -0.04 -0.03 0.04 0.23 -0.42 0.13 16 1 -0.01 -0.01 -0.02 -0.04 0.02 0.04 -0.09 0.42 0.26 13 14 15 A A A Frequencies -- 916.1913 923.2296 938.4562 Red. masses -- 1.2152 1.1521 1.0718 Frc consts -- 0.6010 0.5786 0.5561 IR Inten -- 2.2560 29.2456 0.9495 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.04 -0.02 -0.01 0.03 0.00 0.00 0.01 2 1 0.34 0.20 -0.20 -0.25 -0.01 0.09 -0.06 0.00 0.02 3 1 0.32 0.05 -0.02 0.37 0.05 -0.13 -0.01 -0.01 0.03 4 6 0.01 -0.03 0.02 0.05 -0.01 -0.05 0.01 0.00 0.01 5 1 0.08 0.02 -0.06 -0.38 -0.05 0.32 0.01 -0.02 0.03 6 6 0.01 0.03 0.02 0.05 0.01 -0.05 -0.01 0.00 -0.01 7 1 0.08 -0.02 -0.06 -0.38 0.05 0.32 -0.01 -0.02 -0.03 8 6 0.03 -0.01 -0.04 -0.02 0.01 0.03 0.00 0.00 -0.01 9 1 0.34 -0.20 -0.20 -0.25 0.01 0.09 0.06 0.00 -0.02 10 1 0.32 -0.05 -0.02 0.37 -0.05 -0.13 0.01 -0.01 -0.03 11 6 -0.05 0.04 0.03 0.00 0.01 -0.01 -0.02 0.00 -0.05 12 1 -0.27 0.00 0.09 -0.09 -0.04 0.03 0.49 0.04 -0.14 13 1 -0.29 -0.05 0.13 -0.08 0.01 0.05 -0.42 -0.03 0.22 14 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 0.02 0.00 0.05 15 1 -0.29 0.05 0.13 -0.08 -0.01 0.05 0.42 -0.03 -0.22 16 1 -0.27 0.00 0.09 -0.09 0.04 0.03 -0.49 0.04 0.14 16 17 18 A A A Frequencies -- 984.3561 992.5150 1046.3862 Red. masses -- 1.4585 1.2844 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6406 2.4790 1.3729 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 0.01 -0.09 -0.04 -0.03 0.00 0.01 2 1 0.17 0.02 -0.07 -0.29 0.29 -0.06 0.36 0.10 -0.15 3 1 -0.15 -0.02 0.06 0.26 -0.11 0.42 0.27 0.06 -0.16 4 6 -0.11 -0.02 0.08 -0.03 -0.03 0.02 0.01 0.00 0.00 5 1 0.49 0.05 -0.42 0.02 0.13 -0.12 0.04 -0.02 -0.01 6 6 0.11 -0.02 -0.08 -0.03 0.03 0.02 -0.01 0.00 0.00 7 1 -0.49 0.05 0.42 0.02 -0.13 -0.12 -0.04 -0.02 0.01 8 6 -0.02 0.01 0.02 0.01 0.09 -0.04 0.03 0.00 -0.01 9 1 -0.17 0.02 0.07 -0.29 -0.29 -0.06 -0.36 0.10 0.15 10 1 0.15 -0.02 -0.06 0.26 0.11 0.42 -0.27 0.06 0.16 11 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 -0.03 12 1 0.04 0.00 0.00 0.07 0.01 -0.03 -0.26 -0.12 0.11 13 1 0.01 0.02 0.00 0.12 0.03 -0.06 -0.32 -0.07 0.17 14 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.03 15 1 -0.01 0.02 0.00 0.12 -0.03 -0.06 0.32 -0.07 -0.17 16 1 -0.04 0.00 0.00 0.07 -0.01 -0.03 0.26 -0.12 -0.11 19 20 21 A A A Frequencies -- 1088.5060 1100.6185 1101.1080 Red. masses -- 1.5751 1.2070 1.3600 Frc consts -- 1.0996 0.8614 0.9715 IR Inten -- 0.1025 35.2582 0.0445 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.09 -0.05 -0.06 -0.02 0.04 0.05 0.06 -0.02 2 1 -0.37 0.22 -0.02 0.34 0.05 -0.10 -0.24 -0.19 0.15 3 1 0.21 -0.11 0.36 0.26 0.04 -0.12 -0.38 0.00 -0.01 4 6 0.01 0.06 0.08 0.00 -0.01 -0.02 -0.02 -0.04 -0.02 5 1 0.01 0.21 -0.02 -0.01 -0.05 0.01 0.00 -0.14 0.04 6 6 -0.01 0.06 -0.08 0.00 0.01 -0.02 0.02 -0.04 0.02 7 1 -0.01 0.21 0.02 -0.01 0.05 0.01 0.00 -0.14 -0.04 8 6 -0.04 -0.09 0.05 -0.06 0.02 0.04 -0.05 0.06 0.02 9 1 0.37 0.22 0.02 0.34 -0.05 -0.10 0.24 -0.19 -0.15 10 1 -0.21 -0.11 -0.36 0.27 -0.04 -0.12 0.38 0.00 0.01 11 6 0.04 0.01 -0.01 -0.04 0.00 0.02 0.08 0.01 -0.02 12 1 -0.20 -0.01 0.04 0.35 0.11 -0.11 -0.30 -0.04 0.07 13 1 -0.12 -0.04 0.06 0.31 0.09 -0.15 -0.28 -0.10 0.13 14 6 -0.04 0.01 0.01 -0.04 0.00 0.02 -0.08 0.01 0.02 15 1 0.12 -0.04 -0.06 0.31 -0.09 -0.15 0.28 -0.10 -0.13 16 1 0.20 -0.01 -0.04 0.35 -0.11 -0.11 0.30 -0.04 -0.07 22 23 24 A A A Frequencies -- 1170.6371 1208.3177 1268.0128 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0806 0.2402 0.4084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.02 0.05 -0.01 0.05 0.00 0.06 2 1 0.07 0.03 -0.03 -0.01 0.10 -0.03 0.12 -0.18 0.10 3 1 0.01 0.00 -0.02 -0.04 0.06 -0.11 0.00 -0.01 0.05 4 6 0.00 0.00 0.00 0.05 0.05 0.03 -0.01 -0.04 -0.02 5 1 0.01 0.00 0.00 -0.22 0.62 -0.16 -0.26 0.56 -0.22 6 6 0.00 0.00 0.00 0.05 -0.05 0.03 0.01 -0.04 0.02 7 1 -0.01 0.00 0.00 -0.22 -0.62 -0.16 0.26 0.56 0.22 8 6 0.01 0.00 0.00 -0.02 -0.05 -0.01 -0.05 0.00 -0.06 9 1 -0.07 0.03 0.03 -0.01 -0.10 -0.03 -0.12 -0.18 -0.10 10 1 -0.01 0.00 0.02 -0.04 -0.06 -0.11 0.00 -0.01 -0.05 11 6 0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 12 1 0.03 0.45 -0.15 0.03 0.01 -0.01 -0.01 0.00 0.00 13 1 -0.13 -0.47 -0.10 0.04 0.01 -0.02 -0.05 -0.02 0.02 14 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 15 1 0.13 -0.47 0.10 0.04 -0.01 -0.02 0.05 -0.02 -0.02 16 1 -0.03 0.45 0.15 0.03 -0.01 -0.01 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1353.6945 1370.8621 1393.0737 Red. masses -- 1.1965 1.2489 1.1026 Frc consts -- 1.2918 1.3828 1.2608 IR Inten -- 0.0219 0.4079 0.7302 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.04 -0.04 0.00 -0.04 0.02 -0.02 0.03 2 1 -0.16 0.19 -0.06 -0.15 0.36 -0.14 -0.13 0.40 -0.10 3 1 -0.10 0.03 -0.11 -0.08 0.04 -0.22 -0.22 0.03 -0.40 4 6 0.04 0.02 0.04 0.05 0.05 0.05 0.03 -0.03 0.03 5 1 0.09 -0.13 0.10 0.14 -0.18 0.13 -0.03 0.13 -0.03 6 6 0.04 -0.02 0.04 0.05 -0.05 0.05 -0.03 -0.03 -0.03 7 1 0.09 0.13 0.10 0.14 0.18 0.13 0.03 0.13 0.03 8 6 -0.02 -0.02 -0.04 -0.04 0.00 -0.04 -0.02 -0.02 -0.03 9 1 -0.16 -0.19 -0.06 -0.15 -0.36 -0.14 0.13 0.40 0.10 10 1 -0.10 -0.03 -0.11 -0.08 -0.04 -0.22 0.22 0.03 0.40 11 6 -0.01 0.06 0.00 -0.01 -0.02 0.01 0.00 -0.03 0.00 12 1 -0.07 0.39 -0.17 0.11 -0.26 0.12 -0.07 0.16 -0.09 13 1 0.08 0.39 0.16 0.02 -0.25 -0.17 0.02 0.17 0.12 14 6 -0.01 -0.06 0.00 -0.01 0.02 0.01 0.00 -0.03 0.00 15 1 0.08 -0.39 0.16 0.02 0.25 -0.17 -0.02 0.17 -0.12 16 1 -0.07 -0.39 -0.17 0.11 0.26 0.12 0.07 0.16 0.09 28 29 30 A A A Frequencies -- 1395.5978 1484.0987 1540.6172 Red. masses -- 1.1157 1.8382 3.7966 Frc consts -- 1.2803 2.3855 5.3092 IR Inten -- 0.2942 0.9728 3.6776 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.08 -0.08 0.11 0.06 0.04 -0.01 2 1 -0.08 0.18 -0.04 -0.03 0.42 -0.07 -0.19 -0.02 0.08 3 1 -0.10 0.01 -0.17 -0.20 -0.03 -0.43 -0.21 0.00 -0.09 4 6 0.01 -0.01 0.02 -0.06 -0.07 -0.05 0.01 -0.20 0.01 5 1 -0.02 0.06 -0.02 -0.09 0.07 -0.12 -0.12 0.05 -0.06 6 6 -0.01 -0.01 -0.02 -0.06 0.07 -0.05 0.01 0.20 0.01 7 1 0.02 0.06 0.02 -0.09 -0.07 -0.12 -0.12 -0.05 -0.06 8 6 -0.01 -0.01 -0.01 0.08 0.08 0.11 0.06 -0.04 -0.01 9 1 0.08 0.18 0.04 -0.03 -0.42 -0.07 -0.19 0.02 0.08 10 1 0.10 0.01 0.17 -0.20 0.03 -0.43 -0.21 0.00 -0.09 11 6 -0.01 0.06 0.00 0.02 -0.05 -0.01 -0.06 0.28 0.02 12 1 0.16 -0.37 0.22 -0.08 0.04 -0.04 0.28 -0.12 0.18 13 1 -0.03 -0.36 -0.27 -0.05 0.04 0.10 0.08 -0.11 -0.33 14 6 0.01 0.06 0.00 0.02 0.05 -0.01 -0.06 -0.28 0.02 15 1 0.03 -0.36 0.27 -0.05 -0.04 0.10 0.08 0.11 -0.33 16 1 -0.16 -0.37 -0.22 -0.08 -0.04 -0.04 0.28 0.12 0.18 31 32 33 A A A Frequencies -- 1689.7112 1720.4386 3144.6738 Red. masses -- 6.6522 8.8677 1.0978 Frc consts -- 11.1903 15.4646 6.3964 IR Inten -- 3.8895 0.0623 0.0033 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.19 0.20 0.09 -0.15 0.12 0.00 0.01 0.01 2 1 0.06 0.21 0.09 0.12 0.18 -0.01 -0.05 -0.06 -0.17 3 1 -0.04 -0.16 -0.16 0.08 -0.10 0.03 0.01 -0.09 -0.01 4 6 -0.23 0.21 -0.22 -0.13 0.43 -0.12 0.00 0.00 0.00 5 1 0.05 -0.36 -0.01 0.07 0.00 -0.01 0.05 0.04 0.06 6 6 0.23 0.21 0.22 -0.13 -0.43 -0.12 0.00 0.00 0.00 7 1 -0.05 -0.36 0.01 0.07 0.00 -0.01 -0.05 0.04 -0.06 8 6 -0.19 -0.19 -0.20 0.09 0.15 0.12 0.00 0.01 -0.01 9 1 -0.06 0.21 -0.09 0.12 -0.18 -0.01 0.05 -0.06 0.17 10 1 0.04 -0.16 0.16 0.08 0.10 0.03 -0.01 -0.09 0.01 11 6 0.01 0.01 -0.01 0.02 0.31 -0.01 -0.02 0.00 -0.06 12 1 -0.01 -0.01 0.01 0.03 -0.03 0.18 0.06 0.24 0.38 13 1 -0.05 -0.02 0.02 -0.13 -0.03 -0.14 0.25 -0.26 0.34 14 6 -0.01 0.01 0.01 0.02 -0.31 -0.01 0.02 0.00 0.06 15 1 0.05 -0.02 -0.02 -0.13 0.03 -0.14 -0.25 -0.26 -0.34 16 1 0.01 -0.01 -0.01 0.03 0.03 0.18 -0.06 0.24 -0.38 34 35 36 A A A Frequencies -- 3149.1809 3150.6540 3174.2142 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3911 6.3834 6.5811 IR Inten -- 3.0272 0.7784 7.6454 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 -0.01 -0.03 -0.04 0.00 0.00 0.00 2 1 0.16 0.18 0.53 0.14 0.15 0.45 0.00 0.00 -0.01 3 1 -0.04 0.31 0.02 -0.04 0.28 0.02 0.01 -0.05 -0.01 4 6 0.01 0.01 0.01 0.01 0.01 0.02 0.00 0.00 0.00 5 1 -0.14 -0.13 -0.18 -0.19 -0.17 -0.24 0.03 0.03 0.04 6 6 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 7 1 -0.14 0.13 -0.18 0.19 -0.17 0.24 0.04 -0.03 0.05 8 6 -0.01 0.04 -0.04 0.01 -0.03 0.04 0.00 0.00 0.00 9 1 0.16 -0.18 0.52 -0.14 0.16 -0.46 0.00 0.00 -0.01 10 1 -0.04 -0.30 0.02 0.04 0.28 -0.02 0.01 0.05 -0.01 11 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 -0.01 0.06 12 1 0.00 -0.02 -0.02 0.02 0.08 0.12 -0.05 -0.22 -0.33 13 1 -0.02 0.03 -0.03 0.08 -0.09 0.11 -0.28 0.30 -0.40 14 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 0.01 0.06 15 1 -0.02 -0.03 -0.04 -0.08 -0.09 -0.11 -0.28 -0.30 -0.40 16 1 0.00 0.02 -0.02 -0.02 0.08 -0.12 -0.05 0.22 -0.33 37 38 39 A A A Frequencies -- 3174.5947 3183.4623 3187.2367 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4429 6.4834 6.2885 IR Inten -- 12.3804 42.2124 18.2844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 2 1 0.08 0.08 0.25 0.07 0.07 0.22 -0.02 -0.03 -0.06 3 1 -0.03 0.21 0.02 -0.01 0.09 0.00 -0.01 0.07 0.01 4 6 -0.03 -0.02 -0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 5 1 0.33 0.29 0.42 0.35 0.31 0.45 -0.04 -0.04 -0.06 6 6 0.03 -0.02 0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 7 1 -0.33 0.29 -0.42 0.35 -0.31 0.45 -0.04 0.04 -0.06 8 6 0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 9 1 -0.08 0.08 -0.25 0.07 -0.07 0.22 -0.02 0.03 -0.06 10 1 0.03 0.21 -0.02 -0.01 -0.09 0.00 -0.01 -0.07 0.01 11 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 0.02 12 1 0.00 0.01 0.02 -0.01 -0.02 -0.04 -0.09 -0.28 -0.49 13 1 0.00 0.00 0.00 0.05 -0.05 0.07 0.19 -0.18 0.29 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.02 15 1 0.00 0.00 0.00 0.05 0.05 0.07 0.19 0.18 0.29 16 1 0.00 0.01 -0.03 -0.01 0.02 -0.04 -0.09 0.28 -0.49 40 41 42 A A A Frequencies -- 3195.8993 3197.8536 3198.5598 Red. masses -- 1.0518 1.0549 1.0504 Frc consts -- 6.3293 6.3561 6.3319 IR Inten -- 2.2274 4.4155 40.6649 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.01 -0.04 0.02 0.01 -0.02 0.01 2 1 -0.07 -0.11 -0.25 -0.08 -0.13 -0.29 -0.06 -0.09 -0.21 3 1 -0.05 0.46 0.07 -0.06 0.61 0.09 -0.04 0.36 0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 -0.02 0.02 0.02 0.03 -0.02 -0.02 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.01 0.02 0.02 -0.02 0.03 0.02 -0.02 0.03 8 6 -0.01 -0.03 -0.02 0.01 0.04 0.02 -0.01 -0.02 -0.01 9 1 0.07 -0.11 0.25 -0.08 0.12 -0.29 0.06 -0.09 0.21 10 1 0.05 0.46 -0.07 -0.06 -0.60 0.09 0.04 0.37 -0.05 11 6 -0.01 0.03 0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 12 1 -0.05 -0.16 -0.29 0.01 0.03 0.06 0.06 0.19 0.34 13 1 0.14 -0.14 0.21 -0.04 0.04 -0.06 -0.18 0.18 -0.27 14 6 0.01 0.03 -0.01 0.00 0.01 0.00 -0.01 -0.03 0.00 15 1 -0.14 -0.14 -0.21 -0.04 -0.04 -0.06 0.19 0.18 0.27 16 1 0.05 -0.16 0.29 0.01 -0.03 0.05 -0.06 0.19 -0.34 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.37740 467.75508 735.38974 X 0.99964 0.00002 0.02693 Y -0.00002 1.00000 0.00000 Z -0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18517 0.11778 Rotational constants (GHZ): 4.37643 3.85830 2.45413 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.5 (Joules/Mol) 88.86844 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.81 354.86 391.91 560.60 607.31 (Kelvin) 728.02 905.90 986.18 1049.56 1175.13 1260.84 1318.19 1328.32 1350.23 1416.27 1428.01 1505.51 1566.12 1583.54 1584.25 1684.28 1738.50 1824.39 1947.66 1972.36 2004.32 2007.95 2135.28 2216.60 2431.11 2475.32 4524.48 4530.96 4533.08 4566.98 4567.53 4580.29 4585.72 4598.18 4600.99 4602.01 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.572 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.989 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207894D-51 -51.682159 -119.002569 Total V=0 0.287595D+14 13.458782 30.989991 Vib (Bot) 0.527572D-64 -64.277718 -148.004915 Vib (Bot) 1 0.137847D+01 0.139396 0.320971 Vib (Bot) 2 0.792585D+00 -0.100954 -0.232456 Vib (Bot) 3 0.708622D+00 -0.149585 -0.344433 Vib (Bot) 4 0.460887D+00 -0.336406 -0.774603 Vib (Bot) 5 0.415322D+00 -0.381615 -0.878701 Vib (Bot) 6 0.323075D+00 -0.490697 -1.129872 Vib (V=0) 0.729832D+01 0.863223 1.987644 Vib (V=0) 1 0.196634D+01 0.293660 0.676176 Vib (V=0) 2 0.143712D+01 0.157493 0.362640 Vib (V=0) 3 0.136726D+01 0.135852 0.312811 Vib (V=0) 4 0.118001D+01 0.071886 0.165525 Vib (V=0) 5 0.114999D+01 0.060696 0.139757 Vib (V=0) 6 0.109530D+01 0.039531 0.091025 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134822D+06 5.129762 11.811713 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000810 0.000000920 0.000001155 2 1 -0.000001655 -0.000000574 0.000001812 3 1 -0.000001167 -0.000001973 0.000000524 4 6 0.000003836 0.000004332 -0.000003460 5 1 -0.000000186 0.000000411 -0.000000625 6 6 0.000002831 -0.000003090 -0.000001087 7 1 -0.000000445 -0.000000058 -0.000000452 8 6 -0.000000784 -0.000000659 0.000000461 9 1 -0.000001058 0.000000466 -0.000000121 10 1 -0.000001238 -0.000000432 0.000000141 11 6 0.000000308 0.000004194 -0.000000495 12 1 0.000000394 0.000000854 0.000001351 13 1 -0.000000826 0.000001792 -0.000000486 14 6 0.000000045 -0.000001787 -0.000000404 15 1 0.000000283 -0.000002279 0.000000060 16 1 0.000000471 -0.000002116 0.000001626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004332 RMS 0.000001614 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 --- -0.35508 0.00161 0.00704 0.00977 0.01280 Eigenvalues --- 0.01393 0.02327 0.02439 0.02671 0.03142 Eigenvalues --- 0.03318 0.03541 0.03707 0.04010 0.05434 Eigenvalues --- 0.06451 0.06516 0.07123 0.08943 0.10271 Eigenvalues --- 0.11182 0.12472 0.13680 0.15350 0.15545 Eigenvalues --- 0.16691 0.19390 0.25937 0.29739 0.34687 Eigenvalues --- 0.44190 0.57246 0.59245 0.72313 0.76317 Eigenvalues --- 0.84048 0.85906 0.88519 1.11397 1.18745 Eigenvalues --- 1.39588 1.41829 Eigenvalue 1 is -3.55D-01 should be greater than 0.000000 Eigenvector: X8 X1 X11 X14 Y14 1 0.43579 0.43579 -0.43217 -0.43217 -0.17212 Y11 Z14 Z11 Z8 Z1 1 0.17208 -0.16958 -0.16958 0.12851 0.12850 Angle between quadratic step and forces= 61.23 degrees. Linear search not attempted -- first point. TrRot= 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.72526 0.00000 0.00000 0.00001 0.00001 -0.72524 Y1 2.67252 0.00000 0.00000 0.00001 0.00001 2.67253 Z1 -0.96808 0.00000 0.00000 0.00001 0.00001 -0.96807 X2 -0.16898 0.00000 0.00000 -0.00001 -0.00001 -0.16899 Y2 1.97918 0.00000 0.00000 0.00000 0.00000 1.97917 Z2 -2.84873 0.00000 0.00000 0.00001 0.00001 -2.84873 X3 -0.51465 0.00000 0.00000 -0.00001 -0.00001 -0.51466 Y3 4.72090 0.00000 0.00000 0.00000 0.00000 4.72090 Z3 -0.69964 0.00000 0.00000 0.00002 0.00002 -0.69962 X4 -2.37185 0.00000 0.00000 0.00002 0.00002 -2.37183 Y4 1.32031 0.00000 0.00000 0.00000 0.00000 1.32032 Z4 0.54168 0.00000 0.00000 -0.00001 -0.00001 0.54168 X5 -3.48304 0.00000 0.00000 -0.00001 0.00000 -3.48304 Y5 2.31037 0.00000 0.00000 0.00000 0.00000 2.31037 Z5 1.99788 0.00000 0.00000 -0.00002 -0.00002 1.99786 X6 -2.37172 0.00000 0.00000 0.00001 0.00001 -2.37171 Y6 -1.32053 0.00000 0.00000 0.00000 0.00000 -1.32054 Z6 0.54168 0.00000 0.00000 -0.00001 -0.00001 0.54167 X7 -3.48282 0.00000 0.00000 -0.00001 -0.00001 -3.48283 Y7 -2.31071 0.00000 0.00000 0.00000 0.00000 -2.31070 Z7 1.99787 0.00000 0.00000 -0.00002 -0.00002 1.99785 X8 -0.72499 0.00000 0.00000 -0.00001 0.00000 -0.72499 Y8 -2.67257 0.00000 0.00000 -0.00002 -0.00002 -2.67259 Z8 -0.96808 0.00000 0.00000 0.00000 0.00000 -0.96809 X9 -0.16880 0.00000 0.00000 -0.00001 -0.00001 -0.16881 Y9 -1.97916 0.00000 0.00000 -0.00002 -0.00001 -1.97917 Z9 -2.84873 0.00000 0.00000 0.00000 0.00000 -2.84874 X10 -0.51419 0.00000 0.00000 -0.00004 -0.00004 -0.51423 Y10 -4.72092 0.00000 0.00000 -0.00002 -0.00002 -4.72094 Z10 -0.69964 0.00000 0.00000 0.00000 0.00000 -0.69964 X11 2.75140 0.00000 0.00000 0.00000 0.00000 2.75140 Y11 1.30678 0.00000 0.00000 0.00001 0.00001 1.30679 Z11 0.47637 0.00000 0.00000 0.00000 0.00000 0.47638 X12 2.45787 0.00000 0.00000 0.00003 0.00004 2.45790 Y12 2.34606 0.00000 0.00000 0.00001 0.00001 2.34606 Z12 2.25172 0.00000 0.00000 0.00002 0.00002 2.25174 X13 3.78090 0.00000 0.00000 -0.00004 -0.00003 3.78086 Y13 2.34608 0.00000 0.00000 0.00004 0.00004 2.34612 Z13 -1.00101 0.00000 0.00000 -0.00001 -0.00001 -1.00102 X14 2.75151 0.00000 0.00000 0.00001 0.00001 2.75152 Y14 -1.30654 0.00000 0.00000 0.00001 0.00001 -1.30654 Z14 0.47636 0.00000 0.00000 0.00000 0.00000 0.47637 X15 3.78109 0.00000 0.00000 -0.00001 -0.00001 3.78108 Y15 -2.34573 0.00000 0.00000 -0.00003 -0.00003 -2.34576 Z15 -1.00104 0.00000 0.00000 0.00001 0.00001 -1.00103 X16 2.45809 0.00000 0.00000 0.00003 0.00003 2.45812 Y16 -2.34585 0.00000 0.00000 0.00000 0.00000 -2.34584 Z16 2.25171 0.00000 0.00000 0.00001 0.00001 2.25172 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000040 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-2.955756D-10 Optimization completed. -- Stationary point found. 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THIS SEEMS PLAINLY ABSURD; BUT WHOEVER WISHES TO BECOME A PHILOSOPHER MUST LEARN NOT TO BE FRIGHTENED BY ABSURDITIES. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 20 14:52:07 2015.