Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6972. 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 17-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Jmol\fir st dielsald freq.chk Default route: MaxDisk=10GB ---------------------------------------------------- # freq am1 geom=connectivity integral=grid=ultrafine ---------------------------------------------------- 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=2,75=-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 -1.25525 -0.69838 -0.28673 H -1.84322 -1.22207 -1.05751 C -1.25487 0.69911 -0.28658 H -1.843 1.2233 -1.0569 C -0.38321 1.41435 0.51228 H -0.08884 1.04736 1.50746 C -0.38426 -1.41418 0.5123 H -0.08985 -1.04729 1.50749 H -0.27152 2.49829 0.37033 H -0.27308 -2.49816 0.37032 C 1.45617 0.69103 -0.25216 H 2.00125 1.24102 0.52946 H 1.30084 1.24088 -1.19166 C 1.45585 -0.69187 -0.252 H 1.30025 -1.24187 -1.19137 H 2.00062 -1.24187 0.52972 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 -1.255254 -0.698381 -0.286732 2 1 0 -1.843220 -1.222071 -1.057508 3 6 0 -1.254865 0.699115 -0.286584 4 1 0 -1.842996 1.223299 -1.056903 5 6 0 -0.383215 1.414354 0.512285 6 1 0 -0.088840 1.047365 1.507462 7 6 0 -0.384257 -1.414179 0.512304 8 1 0 -0.089850 -1.047291 1.507494 9 1 0 -0.271515 2.498294 0.370325 10 1 0 -0.273077 -2.498164 0.370318 11 6 0 1.456169 0.691028 -0.252159 12 1 0 2.001250 1.241018 0.529458 13 1 0 1.300838 1.240884 -1.191657 14 6 0 1.455845 -0.691868 -0.252004 15 1 0 1.300251 -1.241873 -1.191374 16 1 0 2.000617 -1.241869 0.529716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101840 0.000000 3 C 1.397496 2.152078 0.000000 4 H 2.152082 2.445370 1.101843 0.000000 5 C 2.421267 3.398029 1.381859 2.151700 0.000000 6 H 2.761753 3.848020 2.167832 3.111910 1.100779 7 C 1.381832 2.151694 2.421197 3.398032 2.828534 8 H 2.167752 3.111926 2.761505 3.847756 2.671367 9 H 3.408548 4.283699 2.153034 2.476317 1.098888 10 H 2.153045 2.476378 3.408522 4.283794 3.916642 11 C 3.046878 3.898012 2.711265 3.437355 2.119176 12 H 3.877145 4.833758 3.400275 4.158736 2.390819 13 H 3.333653 3.996153 2.764831 3.146769 2.401987 14 C 2.711329 3.437118 3.046963 3.898472 2.898698 15 H 2.764844 3.146382 3.333871 3.996893 3.576598 16 H 3.400390 4.158695 3.877103 4.834022 3.569100 6 7 8 9 10 6 H 0.000000 7 C 2.671481 0.000000 8 H 2.094656 1.100765 0.000000 9 H 1.852471 3.916672 3.727913 0.000000 10 H 3.727977 1.098883 1.852504 4.996459 0.000000 11 C 2.368605 2.898874 2.916900 2.576546 3.680857 12 H 2.315701 3.569455 3.250479 2.602217 4.379425 13 H 3.042022 3.576645 3.801996 2.548169 4.347120 14 C 2.916625 2.119405 2.368825 3.680789 2.576657 15 H 3.801828 2.402036 3.042060 4.347207 2.548040 16 H 3.249985 2.391154 2.316023 4.379133 2.602569 11 12 13 14 15 11 C 0.000000 12 H 1.100239 0.000000 13 H 1.099603 1.858175 0.000000 14 C 1.382896 2.155039 2.154648 0.000000 15 H 2.154656 3.101195 2.482757 1.099606 0.000000 16 H 2.154957 2.482886 3.101109 1.100164 1.858135 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 -1.255254 -0.698381 -0.286732 2 1 0 -1.843220 -1.222071 -1.057508 3 6 0 -1.254865 0.699115 -0.286584 4 1 0 -1.842996 1.223299 -1.056903 5 6 0 -0.383215 1.414354 0.512285 6 1 0 -0.088840 1.047365 1.507462 7 6 0 -0.384257 -1.414179 0.512304 8 1 0 -0.089850 -1.047291 1.507494 9 1 0 -0.271515 2.498294 0.370325 10 1 0 -0.273077 -2.498164 0.370318 11 6 0 1.456169 0.691028 -0.252159 12 1 0 2.001250 1.241018 0.529458 13 1 0 1.300838 1.240884 -1.191657 14 6 0 1.455845 -0.691868 -0.252004 15 1 0 1.300251 -1.241873 -1.191374 16 1 0 2.000617 -1.241869 0.529716 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763804 3.8583488 2.4541270 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 142.1996642514 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) = 0.111654665790 A.U. after 14 cycles NFock= 13 Conv=0.62D-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=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.95D-08 Max=2.12D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.12D-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 -- -1.36476 -1.17081 -1.10553 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46890 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10687 0.15320 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 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 4.165108 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878535 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165134 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878541 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169133 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890071 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 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 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169145 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.890069 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897621 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897610 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212124 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895375 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 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 0.892001 0.000000 0.000000 0.000000 14 C 0.000000 4.212155 0.000000 0.000000 15 H 0.000000 0.000000 0.891999 0.000000 16 H 0.000000 0.000000 0.000000 0.895377 Mulliken charges: 1 1 C -0.165108 2 H 0.121465 3 C -0.165134 4 H 0.121459 5 C -0.169133 6 H 0.109929 7 C -0.169145 8 H 0.109931 9 H 0.102379 10 H 0.102390 11 C -0.212124 12 H 0.104625 13 H 0.107999 14 C -0.212155 15 H 0.108001 16 H 0.104623 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043644 3 C -0.043675 5 C 0.043175 7 C 0.043176 11 C 0.000499 14 C 0.000468 APT charges: 1 1 C -0.168944 2 H 0.101528 3 C -0.168950 4 H 0.101532 5 C -0.032808 6 H 0.044896 7 C -0.032847 8 H 0.044908 9 H 0.067337 10 H 0.067346 11 C -0.129080 12 H 0.064645 13 H 0.052426 14 C -0.129106 15 H 0.052434 16 H 0.064642 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067416 3 C -0.067418 5 C 0.079425 7 C 0.079407 11 C -0.012008 14 C -0.012030 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5458 Y= 0.0000 Z= 0.1267 Tot= 0.5603 N-N= 1.421996642514D+02 E-N=-2.403668843724D+02 KE=-2.140091042433D+01 Exact polarizability: 66.759 0.002 74.363 8.397 -0.002 41.024 Approx polarizability: 55.344 0.001 63.271 7.305 -0.002 28.361 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 --- -956.1429 -3.8668 -2.0685 -0.9997 -0.0032 0.0386 Low frequencies --- 0.0749 147.0520 246.6234 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3293004 1.4061885 1.2376825 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 -- -956.1429 147.0519 246.6234 Red. masses -- 6.2251 1.9525 4.8560 Frc consts -- 3.3531 0.0249 0.1740 IR Inten -- 5.6282 0.2690 0.3401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 -0.04 0.00 0.02 -0.05 -0.12 -0.08 0.05 2 1 -0.12 -0.05 0.13 0.02 0.08 -0.11 -0.22 -0.03 0.09 3 6 -0.03 -0.09 -0.04 0.00 0.02 0.05 0.12 -0.08 -0.05 4 1 -0.12 0.05 0.13 -0.02 0.08 0.11 0.22 -0.03 -0.09 5 6 0.31 -0.09 -0.08 0.05 -0.04 0.06 0.25 -0.16 -0.09 6 1 -0.27 0.08 0.16 0.11 -0.12 0.02 0.07 -0.14 -0.02 7 6 0.31 0.09 -0.08 -0.05 -0.04 -0.06 -0.25 -0.16 0.09 8 1 -0.27 -0.08 0.16 -0.11 -0.12 -0.02 -0.07 -0.14 0.02 9 1 0.08 -0.05 -0.05 0.04 -0.03 0.14 0.25 -0.15 -0.06 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 0.21 -0.06 -0.09 -0.02 0.26 -0.37 0.14 0.15 0.03 13 1 0.22 -0.06 -0.09 -0.21 -0.23 -0.29 0.19 0.27 0.02 14 6 -0.29 -0.13 0.12 0.06 0.02 0.17 -0.03 0.23 -0.03 15 1 0.22 0.06 -0.09 0.21 -0.23 0.29 -0.20 0.27 -0.02 16 1 0.21 0.06 -0.09 0.02 0.26 0.37 -0.14 0.15 -0.03 4 5 6 A A A Frequencies -- 272.3832 389.6199 422.0792 Red. masses -- 2.8226 2.8257 2.0645 Frc consts -- 0.1234 0.2527 0.2167 IR Inten -- 0.4649 0.0431 2.4976 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.08 0.10 0.00 0.06 -0.11 0.03 0.12 2 1 0.38 -0.02 -0.23 0.11 0.12 -0.04 -0.39 0.00 0.35 3 6 0.17 0.00 -0.08 0.10 0.00 0.06 0.11 0.03 -0.12 4 1 0.38 0.02 -0.23 0.11 -0.12 -0.04 0.39 0.00 -0.35 5 6 -0.03 -0.03 0.16 -0.01 0.24 -0.05 -0.04 0.00 0.05 6 1 -0.12 -0.12 0.14 0.02 0.47 0.02 -0.28 -0.02 0.12 7 6 -0.03 0.03 0.16 -0.01 -0.24 -0.05 0.04 0.00 -0.05 8 1 -0.12 0.12 0.14 0.01 -0.47 0.02 0.28 -0.02 -0.12 9 1 -0.05 -0.01 0.29 -0.08 0.21 -0.33 0.09 -0.01 0.07 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 -0.03 0.01 -0.14 -0.07 -0.01 0.01 -0.17 0.04 0.02 13 1 -0.25 0.00 -0.06 -0.05 -0.01 0.00 -0.20 -0.05 0.02 14 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 0.12 -0.02 -0.02 15 1 -0.25 0.00 -0.06 -0.05 0.01 0.00 0.20 -0.05 -0.02 16 1 -0.03 -0.01 -0.14 -0.07 0.01 0.01 0.17 0.04 -0.02 7 8 9 A A A Frequencies -- 506.0140 629.6318 685.2782 Red. masses -- 3.5553 2.0822 1.0990 Frc consts -- 0.5364 0.4864 0.3041 IR Inten -- 0.8487 0.5522 1.2982 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.09 0.11 0.11 0.12 0.01 0.00 0.02 2 1 -0.25 -0.06 0.25 0.24 0.03 0.06 0.03 0.00 0.00 3 6 0.07 -0.02 -0.09 -0.11 0.11 -0.12 0.01 0.00 0.02 4 1 0.25 -0.07 -0.25 -0.24 0.03 -0.06 0.03 0.00 0.00 5 6 -0.13 0.00 0.08 -0.02 -0.07 -0.07 0.00 0.00 0.01 6 1 -0.02 -0.18 -0.02 -0.08 -0.48 -0.19 -0.01 -0.03 0.01 7 6 0.13 0.00 -0.08 0.01 -0.07 0.07 0.00 0.00 0.01 8 1 0.02 -0.18 0.02 0.08 -0.48 0.19 -0.01 0.03 0.01 9 1 -0.15 0.01 0.24 0.13 -0.05 0.31 0.00 0.00 0.05 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 0.03 -0.11 -0.03 -0.01 0.03 -0.38 -0.11 0.29 13 1 0.24 0.02 -0.10 0.03 0.01 0.00 0.48 0.11 -0.06 14 6 -0.26 0.04 0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 15 1 -0.24 0.02 0.10 -0.03 0.01 0.00 0.48 -0.11 -0.06 16 1 -0.24 0.03 0.11 0.03 -0.01 -0.03 -0.38 0.11 0.29 10 11 12 A A A Frequencies -- 729.4448 816.7339 876.2076 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4627 IR Inten -- 20.2708 0.3666 0.3654 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.04 0.07 0.02 -0.02 -0.01 0.00 0.00 2 1 0.31 0.03 -0.26 -0.04 0.01 0.07 0.03 0.00 -0.03 3 6 -0.05 0.00 0.04 -0.07 0.02 0.03 -0.01 0.00 0.00 4 1 0.31 -0.03 -0.26 0.04 0.01 -0.07 0.03 0.00 -0.03 5 6 0.00 -0.03 0.02 -0.02 -0.04 0.03 0.00 0.00 0.00 6 1 -0.25 0.14 0.15 -0.36 0.12 0.18 0.04 0.01 -0.01 7 6 0.00 0.03 0.02 0.02 -0.04 -0.03 0.00 0.00 0.00 8 1 -0.25 -0.14 0.15 0.36 0.12 -0.18 0.04 -0.01 -0.01 9 1 0.35 -0.11 -0.30 0.44 -0.13 -0.30 0.01 0.00 -0.02 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 0.00 0.02 -0.02 0.04 0.03 -0.04 0.23 -0.42 0.13 13 1 -0.01 -0.01 -0.02 0.04 -0.02 -0.03 -0.09 0.42 0.26 14 6 0.02 0.00 -0.02 -0.04 0.01 0.02 -0.01 0.00 -0.02 15 1 -0.01 0.01 -0.02 -0.04 -0.02 0.04 -0.09 -0.42 0.26 16 1 0.00 -0.02 -0.02 -0.04 0.03 0.04 0.23 0.42 0.13 13 14 15 A A A Frequencies -- 916.1698 923.2271 938.3757 Red. masses -- 1.2149 1.1523 1.0717 Frc consts -- 0.6008 0.5787 0.5560 IR Inten -- 2.2219 29.2796 0.9487 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.05 -0.01 -0.05 0.01 0.00 0.01 2 1 0.08 0.02 -0.06 -0.38 -0.05 0.32 0.01 -0.02 0.03 3 6 0.01 0.03 0.02 0.05 0.01 -0.05 -0.01 0.00 -0.01 4 1 0.08 -0.02 -0.06 -0.38 0.05 0.32 -0.01 -0.02 -0.03 5 6 0.03 -0.01 -0.04 -0.02 0.01 0.03 0.00 0.00 -0.01 6 1 0.34 -0.20 -0.20 -0.25 0.01 0.09 0.06 0.00 -0.02 7 6 0.03 0.01 -0.04 -0.02 -0.01 0.03 0.00 0.00 0.01 8 1 0.34 0.20 -0.20 -0.25 -0.01 0.09 -0.06 0.00 0.03 9 1 0.32 -0.05 -0.02 0.37 -0.05 -0.13 0.01 -0.01 -0.03 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 -0.28 0.05 0.13 -0.08 -0.01 0.05 0.42 -0.03 -0.22 13 1 -0.27 0.00 0.09 -0.09 0.04 0.03 -0.49 0.04 0.14 14 6 -0.05 0.04 0.03 0.00 0.01 -0.01 -0.02 0.00 -0.05 15 1 -0.27 0.00 0.09 -0.09 -0.04 0.03 0.49 0.04 -0.14 16 1 -0.29 -0.05 0.13 -0.08 0.01 0.05 -0.42 -0.03 0.22 16 17 18 A A A Frequencies -- 984.3557 992.4991 1046.3402 Red. masses -- 1.4586 1.2844 1.0832 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6378 2.4801 1.3730 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 -0.08 0.03 0.03 -0.02 -0.01 0.00 0.00 2 1 -0.49 -0.05 0.42 -0.02 -0.13 0.12 -0.04 0.02 0.01 3 6 -0.11 0.02 0.08 0.03 -0.03 -0.02 0.01 0.00 0.00 4 1 0.49 -0.05 -0.42 -0.02 0.13 0.12 0.04 0.02 -0.01 5 6 0.02 -0.01 -0.02 -0.01 -0.09 0.04 -0.03 0.00 0.01 6 1 0.17 -0.02 -0.07 0.29 0.29 0.06 0.36 -0.10 -0.15 7 6 -0.02 -0.01 0.02 -0.01 0.09 0.04 0.03 0.00 -0.01 8 1 -0.17 -0.02 0.07 0.29 -0.29 0.06 -0.36 -0.10 0.15 9 1 -0.15 0.02 0.06 -0.26 -0.11 -0.42 0.27 -0.06 -0.16 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 0.01 -0.02 0.00 -0.12 0.03 0.06 -0.32 0.07 0.17 13 1 0.04 0.00 0.00 -0.07 0.01 0.03 -0.26 0.12 0.11 14 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.03 15 1 -0.04 0.00 0.00 -0.07 -0.01 0.03 0.26 0.12 -0.11 16 1 -0.01 -0.02 0.00 -0.12 -0.03 0.06 0.32 0.07 -0.17 19 20 21 A A A Frequencies -- 1088.4936 1100.5853 1101.0933 Red. masses -- 1.5750 1.2094 1.3571 Frc consts -- 1.0995 0.8631 0.9694 IR Inten -- 0.1029 34.6684 0.6476 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.08 0.00 -0.01 -0.02 0.02 0.04 0.02 2 1 0.01 0.21 -0.02 -0.01 -0.03 0.00 0.00 0.14 -0.04 3 6 -0.01 0.06 -0.08 0.00 0.02 -0.03 -0.02 0.03 -0.01 4 1 -0.01 0.21 0.02 -0.01 0.06 0.01 0.00 0.13 0.04 5 6 -0.04 -0.09 0.05 -0.05 0.01 0.04 0.06 -0.06 -0.03 6 1 0.37 0.22 0.02 0.31 -0.03 -0.09 -0.29 0.19 0.16 7 6 0.04 -0.09 -0.05 -0.07 -0.03 0.05 -0.04 -0.06 0.02 8 1 -0.37 0.22 -0.02 0.36 0.07 -0.12 0.19 0.18 -0.13 9 1 -0.21 -0.11 -0.36 0.22 -0.04 -0.12 -0.42 0.00 0.00 10 1 0.21 -0.11 0.36 0.31 0.04 -0.12 0.34 -0.01 0.03 11 6 -0.04 0.01 0.01 -0.03 0.00 0.02 0.08 -0.02 -0.03 12 1 0.12 -0.04 -0.06 0.27 -0.08 -0.14 -0.32 0.11 0.15 13 1 0.19 -0.01 -0.04 0.31 -0.10 -0.10 -0.35 0.05 0.09 14 6 0.04 0.01 -0.01 -0.05 -0.01 0.02 -0.07 -0.01 0.02 15 1 -0.20 -0.01 0.04 0.39 0.11 -0.12 0.25 0.03 -0.06 16 1 -0.12 -0.04 0.06 0.34 0.10 -0.17 0.23 0.09 -0.11 22 23 24 A A A Frequencies -- 1170.5840 1208.3103 1268.0151 Red. masses -- 1.4781 1.1967 1.1693 Frc consts -- 1.1933 1.0294 1.1077 IR Inten -- 0.0804 0.2402 0.4087 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 0.03 -0.01 -0.04 -0.02 2 1 -0.01 0.00 0.00 -0.22 0.62 -0.16 -0.26 0.56 -0.22 3 6 0.00 0.00 0.00 0.05 -0.05 0.03 0.01 -0.04 0.02 4 1 0.01 0.00 0.00 -0.22 -0.62 -0.16 0.26 0.56 0.22 5 6 -0.01 0.00 0.00 -0.02 -0.05 -0.01 -0.05 0.00 -0.06 6 1 0.07 -0.03 -0.03 -0.01 -0.10 -0.03 -0.12 -0.18 -0.10 7 6 0.01 0.00 0.00 -0.02 0.05 -0.01 0.05 0.00 0.06 8 1 -0.07 -0.03 0.03 -0.01 0.10 -0.03 0.12 -0.18 0.10 9 1 0.01 0.00 -0.02 -0.04 -0.06 -0.11 0.00 -0.01 -0.05 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 -0.13 0.47 -0.10 0.04 -0.01 -0.02 0.05 -0.02 -0.02 13 1 0.03 -0.45 -0.15 0.03 -0.01 -0.01 0.01 0.00 0.00 14 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 -0.03 -0.45 0.15 0.03 0.01 -0.01 -0.01 0.00 0.00 16 1 0.13 0.47 0.10 0.04 0.01 -0.02 -0.05 -0.02 0.02 25 26 27 A A A Frequencies -- 1353.6951 1370.8625 1393.0777 Red. masses -- 1.1962 1.2491 1.1026 Frc consts -- 1.2915 1.3830 1.2608 IR Inten -- 0.0218 0.4082 0.7359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.04 -0.05 -0.05 -0.05 0.03 -0.03 0.03 2 1 -0.09 0.13 -0.10 -0.14 0.18 -0.13 -0.03 0.13 -0.03 3 6 -0.04 0.02 -0.04 -0.05 0.05 -0.05 -0.03 -0.03 -0.03 4 1 -0.09 -0.13 -0.10 -0.14 -0.18 -0.13 0.03 0.13 0.03 5 6 0.02 0.02 0.04 0.04 0.00 0.04 -0.02 -0.02 -0.03 6 1 0.16 0.19 0.06 0.15 0.36 0.14 0.13 0.40 0.10 7 6 0.02 -0.02 0.04 0.04 0.00 0.04 0.02 -0.02 0.03 8 1 0.16 -0.19 0.06 0.15 -0.36 0.14 -0.13 0.40 -0.10 9 1 0.10 0.03 0.11 0.08 0.04 0.22 0.21 0.03 0.40 10 1 0.10 -0.03 0.11 0.08 -0.04 0.22 -0.21 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 -0.08 0.39 -0.16 -0.02 -0.25 0.17 -0.02 0.17 -0.12 13 1 0.07 0.39 0.17 -0.11 -0.26 -0.12 0.07 0.16 0.10 14 6 0.01 -0.06 0.00 0.01 0.02 -0.01 0.00 -0.03 0.00 15 1 0.07 -0.39 0.17 -0.11 0.26 -0.12 -0.07 0.16 -0.10 16 1 -0.08 -0.39 -0.16 -0.02 0.25 0.17 0.02 0.17 0.12 28 29 30 A A A Frequencies -- 1395.5756 1484.1097 1540.6143 Red. masses -- 1.1156 1.8382 3.7974 Frc consts -- 1.2802 2.3855 5.3104 IR Inten -- 0.2890 0.9731 3.6785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.06 -0.07 -0.05 -0.01 0.20 -0.01 2 1 0.02 -0.06 0.02 -0.09 0.07 -0.12 0.12 -0.05 0.05 3 6 0.01 0.01 0.02 -0.06 0.07 -0.05 -0.01 -0.20 -0.01 4 1 -0.02 -0.06 -0.02 -0.09 -0.07 -0.12 0.12 0.05 0.05 5 6 0.01 0.01 0.01 0.08 0.08 0.11 -0.06 0.04 0.01 6 1 -0.08 -0.18 -0.04 -0.03 -0.42 -0.07 0.19 -0.02 -0.08 7 6 -0.01 0.01 -0.01 0.08 -0.08 0.11 -0.06 -0.04 0.01 8 1 0.08 -0.18 0.04 -0.03 0.42 -0.07 0.19 0.02 -0.08 9 1 -0.10 -0.01 -0.17 -0.20 0.03 -0.43 0.21 0.00 0.09 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 -0.03 0.36 -0.27 -0.05 -0.04 0.10 -0.08 -0.11 0.33 13 1 0.16 0.37 0.22 -0.08 -0.04 -0.04 -0.28 -0.12 -0.18 14 6 0.01 -0.06 0.00 0.02 -0.05 -0.01 0.06 -0.28 -0.02 15 1 -0.16 0.37 -0.22 -0.08 0.04 -0.04 -0.28 0.12 -0.18 16 1 0.03 0.36 0.27 -0.05 0.04 0.10 -0.08 0.11 0.33 31 32 33 A A A Frequencies -- 1689.7654 1720.4448 3144.8039 Red. masses -- 6.6527 8.8678 1.0978 Frc consts -- 11.1919 15.4649 6.3966 IR Inten -- 3.8890 0.0621 0.0045 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.21 -0.22 -0.13 0.43 -0.12 0.00 0.00 0.00 2 1 0.05 -0.36 -0.01 0.07 0.00 -0.01 -0.05 -0.04 -0.06 3 6 0.23 0.21 0.22 -0.13 -0.43 -0.12 0.00 0.00 0.00 4 1 -0.05 -0.36 0.01 0.07 0.00 -0.01 0.05 -0.05 0.07 5 6 -0.20 -0.19 -0.20 0.09 0.15 0.12 0.00 -0.01 0.01 6 1 -0.06 0.21 -0.09 0.12 -0.18 -0.01 -0.05 0.06 -0.17 7 6 0.19 -0.19 0.20 0.09 -0.15 0.12 0.00 -0.01 -0.01 8 1 0.06 0.21 0.09 0.12 0.18 -0.01 0.05 0.06 0.17 9 1 0.04 -0.16 0.16 0.08 0.10 0.03 0.01 0.09 -0.01 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 0.05 -0.02 -0.02 -0.13 0.03 -0.14 0.25 0.26 0.35 13 1 0.01 -0.01 -0.01 0.03 0.03 0.18 0.06 -0.24 0.38 14 6 0.01 0.01 -0.01 0.02 0.31 -0.01 0.02 0.00 0.06 15 1 -0.01 -0.01 0.01 0.03 -0.03 0.18 -0.06 -0.24 -0.37 16 1 -0.05 -0.02 0.02 -0.13 -0.03 -0.14 -0.24 0.26 -0.34 34 35 36 A A A Frequencies -- 3149.1536 3150.6494 3174.3482 Red. masses -- 1.0938 1.0915 1.1085 Frc consts -- 6.3909 6.3837 6.5812 IR Inten -- 3.0273 0.7809 7.6344 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 2 1 -0.13 -0.12 -0.17 0.19 0.17 0.24 0.04 0.03 0.05 3 6 0.01 -0.01 0.01 0.01 -0.01 0.02 0.00 0.00 0.00 4 1 -0.14 0.13 -0.18 -0.18 0.16 -0.24 0.03 -0.03 0.04 5 6 -0.01 0.04 -0.04 -0.01 0.03 -0.04 0.00 0.00 0.00 6 1 0.16 -0.18 0.53 0.13 -0.15 0.44 0.00 0.00 -0.01 7 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.00 0.00 8 1 0.16 0.18 0.51 -0.14 -0.16 -0.47 0.00 0.00 -0.01 9 1 -0.04 -0.31 0.02 -0.04 -0.27 0.02 0.01 0.05 -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 -0.02 -0.02 -0.03 0.09 0.09 0.12 -0.28 -0.30 -0.40 13 1 0.00 0.01 -0.02 0.02 -0.08 0.13 -0.05 0.21 -0.32 14 6 0.00 0.00 0.01 0.01 0.00 0.02 0.03 -0.01 0.06 15 1 -0.01 -0.02 -0.03 -0.02 -0.08 -0.12 -0.05 -0.22 -0.33 16 1 -0.03 0.03 -0.04 -0.08 0.09 -0.11 -0.28 0.30 -0.40 37 38 39 A A A Frequencies -- 3174.5931 3183.4647 3187.4154 Red. masses -- 1.0850 1.0858 1.0507 Frc consts -- 6.4428 6.4836 6.2894 IR Inten -- 12.3609 42.1609 18.3667 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 2 1 0.33 0.29 0.42 0.35 0.31 0.45 0.04 0.04 0.05 3 6 0.03 -0.02 0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 4 1 -0.33 0.29 -0.43 0.35 -0.31 0.45 0.04 -0.04 0.05 5 6 0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 6 1 -0.08 0.08 -0.25 0.07 -0.07 0.22 0.02 -0.03 0.06 7 6 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 8 1 0.08 0.08 0.25 0.07 0.07 0.22 0.02 0.03 0.06 9 1 0.03 0.21 -0.02 -0.01 -0.09 0.00 0.01 0.08 -0.01 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 0.00 0.00 0.05 0.05 0.07 -0.19 -0.18 -0.29 13 1 0.00 0.01 -0.02 -0.01 0.02 -0.04 0.09 -0.28 0.50 14 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.02 15 1 0.00 0.02 0.03 -0.01 -0.02 -0.04 0.09 0.28 0.49 16 1 0.00 -0.01 0.01 0.05 -0.04 0.06 -0.19 0.18 -0.28 40 41 42 A A A Frequencies -- 3195.9721 3197.8651 3198.6688 Red. masses -- 1.0519 1.0549 1.0503 Frc consts -- 6.3305 6.3562 6.3315 IR Inten -- 2.8433 4.4327 40.0395 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 -0.02 -0.02 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 -0.01 0.02 -0.02 0.02 -0.03 0.02 -0.02 0.03 5 6 -0.01 -0.03 -0.02 -0.01 -0.04 -0.02 -0.01 -0.02 -0.01 6 1 0.08 -0.11 0.26 0.09 -0.13 0.30 0.06 -0.08 0.19 7 6 0.01 -0.03 0.02 -0.01 0.04 -0.02 0.01 -0.02 0.01 8 1 -0.08 -0.11 -0.26 0.08 0.12 0.28 -0.06 -0.09 -0.21 9 1 0.05 0.47 -0.07 0.07 0.62 -0.09 0.03 0.33 -0.05 10 1 -0.05 0.47 0.07 0.06 -0.59 -0.08 -0.04 0.37 0.05 11 6 0.01 0.02 -0.01 0.00 -0.01 0.00 -0.01 -0.03 0.01 12 1 -0.13 -0.13 -0.20 0.05 0.05 0.07 0.18 0.18 0.27 13 1 0.05 -0.16 0.28 -0.01 0.04 -0.07 -0.06 0.20 -0.35 14 6 -0.01 0.02 0.01 0.00 0.00 0.00 0.01 -0.03 0.00 15 1 -0.05 -0.16 -0.28 -0.01 -0.02 -0.04 0.06 0.20 0.36 16 1 0.14 -0.14 0.21 0.04 -0.03 0.05 -0.19 0.19 -0.28 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 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 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.38216 467.74963 735.39031 X 0.99964 0.00009 0.02693 Y -0.00009 1.00000 0.00000 Z -0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18517 0.11778 Rotational constants (GHZ): 4.37638 3.85835 2.45413 1 imaginary frequencies ignored. Zero-point vibrational energy 371824.5 (Joules/Mol) 88.86818 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.57 354.84 391.90 560.58 607.28 (Kelvin) 728.04 905.90 985.96 1049.51 1175.10 1260.67 1318.16 1328.32 1350.11 1416.27 1427.98 1505.45 1566.10 1583.49 1584.23 1684.21 1738.49 1824.39 1947.66 1972.36 2004.33 2007.92 2135.30 2216.60 2431.19 2475.33 4524.67 4530.92 4533.08 4567.17 4567.53 4580.29 4585.97 4598.29 4601.01 4602.17 Zero-point correction= 0.141620 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112359 Sum of electronic and zero-point Energies= 0.253275 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224014 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.887 76.574 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.925 10.992 Vibration 1 0.617 1.906 2.710 Vibration 2 0.661 1.768 1.755 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 0.208170D-51 -51.681583 -119.001242 Total V=0 0.287851D+14 13.459168 30.990879 Vib (Bot) 0.528272D-64 -64.277142 -148.003589 Vib (Bot) 1 0.138006D+01 0.139897 0.322124 Vib (Bot) 2 0.792634D+00 -0.100927 -0.232393 Vib (Bot) 3 0.708656D+00 -0.149565 -0.344385 Vib (Bot) 4 0.460911D+00 -0.336383 -0.774551 Vib (Bot) 5 0.415349D+00 -0.381587 -0.878637 Vib (Bot) 6 0.323062D+00 -0.490714 -1.129912 Vib (V=0) 0.730480D+01 0.863608 1.988531 Vib (V=0) 1 0.196784D+01 0.293990 0.676937 Vib (V=0) 2 0.143716D+01 0.157505 0.362669 Vib (V=0) 3 0.136729D+01 0.135861 0.312831 Vib (V=0) 4 0.118003D+01 0.071892 0.165538 Vib (V=0) 5 0.115001D+01 0.060702 0.139772 Vib (V=0) 6 0.109529D+01 0.039529 0.091018 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134822D+06 5.129762 11.811714 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000394 0.000017129 0.000000594 2 1 -0.000006474 -0.000000775 0.000004055 3 6 -0.000011411 0.000001527 0.000007030 4 1 0.000011447 -0.000000931 -0.000008584 5 6 -0.000020027 -0.000001783 0.000019842 6 1 -0.000004528 -0.000004434 -0.000008085 7 6 0.000008215 -0.000010263 0.000013012 8 1 0.000002384 -0.000000911 -0.000000319 9 1 0.000000915 -0.000000172 -0.000005556 10 1 0.000001656 0.000000603 -0.000003746 11 6 0.000023336 0.000005554 0.000014453 12 1 -0.000007408 -0.000011220 -0.000005701 13 1 -0.000000404 0.000013923 -0.000022804 14 6 0.000000442 0.000022222 -0.000014324 15 1 -0.000000950 -0.000012364 -0.000020481 16 1 0.000003200 -0.000018105 0.000030615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030615 RMS 0.000011457 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 --- -0.35501 0.00160 0.00704 0.00977 0.01280 Eigenvalues --- 0.01392 0.02327 0.02438 0.02671 0.03142 Eigenvalues --- 0.03318 0.03540 0.03706 0.04009 0.05434 Eigenvalues --- 0.06451 0.06516 0.07123 0.08943 0.10272 Eigenvalues --- 0.11182 0.12471 0.13680 0.15350 0.15544 Eigenvalues --- 0.16691 0.19390 0.25937 0.29739 0.34690 Eigenvalues --- 0.44190 0.57246 0.59251 0.72313 0.76323 Eigenvalues --- 0.84045 0.85907 0.88524 1.11405 1.18742 Eigenvalues --- 1.39597 1.41834 Eigenvalue 1 is -3.55D-01 should be greater than 0.000000 Eigenvector: X5 X7 X11 X14 Y11 1 0.43579 0.43577 -0.43218 -0.43217 0.17223 Y14 Z11 Z14 Z5 Z7 1 -0.17193 0.16962 0.16957 -0.12855 -0.12845 Angle between quadratic step and forces= 70.00 degrees. Linear search not attempted -- first point. TrRot= -0.000007 0.000009 0.000005 0.000001 0.000007 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.37209 0.00000 0.00000 -0.00010 -0.00010 -2.37219 Y1 -1.31975 0.00002 0.00000 0.00002 0.00002 -1.31973 Z1 -0.54184 0.00000 0.00000 0.00024 0.00026 -0.54158 X2 -3.48318 -0.00001 0.00000 -0.00049 -0.00051 -3.48369 Y2 -2.30938 0.00000 0.00000 -0.00013 -0.00013 -2.30951 Z2 -1.99840 0.00000 0.00000 0.00064 0.00067 -1.99773 X3 -2.37135 -0.00001 0.00000 -0.00005 -0.00007 -2.37142 Y3 1.32114 0.00000 0.00000 0.00001 0.00002 1.32115 Z3 -0.54157 0.00001 0.00000 -0.00005 -0.00003 -0.54160 X4 -3.48276 0.00001 0.00000 0.00044 0.00041 -3.48234 Y4 2.31170 0.00000 0.00000 -0.00014 -0.00014 2.31156 Z4 -1.99726 -0.00001 0.00000 -0.00053 -0.00050 -1.99776 X5 -0.72417 -0.00002 0.00000 -0.00021 -0.00022 -0.72439 Y5 2.67274 0.00000 0.00000 0.00006 0.00007 2.67281 Z5 0.96808 0.00002 0.00000 0.00002 0.00003 0.96811 X6 -0.16788 0.00000 0.00000 -0.00038 -0.00038 -0.16826 Y6 1.97923 0.00000 0.00000 0.00002 0.00003 1.97926 Z6 2.84869 -0.00001 0.00000 0.00003 0.00004 2.84873 X7 -0.72614 0.00001 0.00000 0.00019 0.00020 -0.72594 Y7 -2.67241 -0.00001 0.00000 0.00007 0.00008 -2.67233 Z7 0.96811 0.00001 0.00000 0.00002 0.00003 0.96814 X8 -0.16979 0.00000 0.00000 0.00036 0.00038 -0.16941 Y8 -1.97909 0.00000 0.00000 0.00000 0.00001 -1.97908 Z8 2.84875 0.00000 0.00000 -0.00001 0.00000 2.84875 X9 -0.51309 0.00000 0.00000 0.00003 0.00002 -0.51307 Y9 4.72109 0.00000 0.00000 0.00000 0.00001 4.72110 Z9 0.69981 -0.00001 0.00000 -0.00019 -0.00018 0.69963 X10 -0.51604 0.00000 0.00000 0.00020 0.00022 -0.51582 Y10 -4.72085 0.00000 0.00000 0.00009 0.00010 -4.72075 Z10 0.69980 0.00000 0.00000 -0.00012 -0.00012 0.69968 X11 2.75176 0.00002 0.00000 0.00011 0.00010 2.75186 Y11 1.30585 0.00001 0.00000 -0.00001 0.00001 1.30586 Z11 -0.47651 0.00001 0.00000 0.00005 0.00004 -0.47647 X12 3.78181 -0.00001 0.00000 -0.00015 -0.00016 3.78166 Y12 2.34518 -0.00001 0.00000 -0.00034 -0.00032 2.34487 Z12 1.00053 -0.00001 0.00000 0.00041 0.00039 1.00092 X13 2.45823 0.00000 0.00000 0.00040 0.00037 2.45860 Y13 2.34493 0.00001 0.00000 0.00030 0.00032 2.34525 Z13 -2.25191 -0.00002 0.00000 0.00012 0.00010 -2.25180 X14 2.75115 0.00000 0.00000 -0.00005 -0.00005 2.75109 Y14 -1.30744 0.00002 0.00000 0.00000 0.00002 -1.30742 Z14 -0.47622 -0.00001 0.00000 -0.00023 -0.00024 -0.47646 X15 2.45712 0.00000 0.00000 0.00013 0.00012 2.45723 Y15 -2.34680 -0.00001 0.00000 0.00012 0.00014 -2.34666 Z15 -2.25137 -0.00002 0.00000 -0.00039 -0.00041 -2.25178 X16 3.78062 0.00000 0.00000 -0.00034 -0.00033 3.78029 Y16 -2.34679 -0.00002 0.00000 -0.00024 -0.00022 -2.34701 Z16 1.00102 0.00003 0.00000 -0.00005 -0.00008 1.00094 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000667 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-2.379439D-08 Optimization completed. -- Stationary point found. 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HARRISON Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 17 23:13:17 2015.