Entering Link 1 = C:\G03W\l1.exe PID= 3268. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 21-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bc608\Year 3 Labs\Computational Labs\Module 3\Exercise 1\Diels Alder\Transition State\TS_FREQUENCY.chk ----------------------------- # freq ram1 geom=connectivity ----------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1/1; 4/5=3,7=1,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/8=1,25=1/16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.3836 1.41428 0.51223 H 0.27203 2.49819 0.37004 C -1.45613 0.69137 -0.25206 H -2.00091 1.24124 0.52981 H -1.30106 1.24136 -1.19155 C -1.45597 -0.69157 -0.25206 H -2.00062 -1.24158 0.52981 H -1.3008 -1.24152 -1.19156 C 0.38381 -1.41423 0.51222 H 0.27237 -2.49815 0.36999 C 1.25521 -0.69863 -0.28661 H 1.84324 -1.22255 -1.05718 C 1.25513 0.69882 -0.28659 H 1.84311 1.22283 -1.05712 H 0.08932 1.0474 1.50746 H 0.08948 -1.04748 1.50748 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 0.383596 1.414278 0.512230 2 1 0 0.272029 2.498189 0.370035 3 6 0 -1.456127 0.691374 -0.252060 4 1 0 -2.000913 1.241241 0.529806 5 1 0 -1.301058 1.241356 -1.191554 6 6 0 -1.455974 -0.691570 -0.252056 7 1 0 -2.000619 -1.241576 0.529812 8 1 0 -1.300803 -1.241515 -1.191555 9 6 0 0.383808 -1.414232 0.512224 10 1 0 0.272370 -2.498150 0.369985 11 6 0 1.255213 -0.698632 -0.286611 12 1 0 1.843238 -1.222545 -1.057178 13 6 0 1.255125 0.698824 -0.286588 14 1 0 1.843113 1.222828 -1.057122 15 1 0 0.089319 1.047404 1.507455 16 1 0 0.089478 -1.047484 1.507480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098877 0.000000 3 C 2.119271 2.576452 0.000000 4 H 2.390844 2.602251 1.100209 0.000000 5 H 2.402257 2.548096 1.099625 1.858192 0.000000 6 C 2.898749 3.680700 1.382944 2.155000 2.154729 7 H 3.569083 4.379075 2.155015 2.482817 3.101199 8 H 3.576775 4.347154 2.154724 3.101180 2.482871 9 C 2.828510 3.916599 2.898804 3.569137 3.576839 10 H 3.916593 4.996339 3.680721 4.379087 4.347181 11 C 2.421209 3.408445 3.047076 3.877112 3.334216 12 H 3.398004 4.283631 3.898347 4.833866 3.996932 13 C 1.381864 2.152985 2.711482 3.400367 2.765389 14 H 2.151676 2.476212 3.437376 4.158752 3.147098 15 H 1.100758 1.852535 2.368766 2.315694 3.042271 16 H 2.671573 3.728123 2.916934 3.250207 3.802258 6 7 8 9 10 6 C 0.000000 7 H 1.100210 0.000000 8 H 1.099625 1.858184 0.000000 9 C 2.119236 2.390735 2.402209 0.000000 10 H 2.576400 2.602115 2.548021 1.098876 0.000000 11 C 2.711416 3.400261 2.765296 1.381871 2.152989 12 H 3.437289 4.158622 3.146969 2.151674 2.476204 13 C 3.047039 3.877052 3.334164 2.421219 3.408451 14 H 3.898336 4.833831 3.996907 3.398015 4.283637 15 H 2.916820 3.250086 3.802137 2.671490 3.728042 16 H 2.368768 2.315602 3.042256 1.100758 1.852505 11 12 13 14 15 11 C 0.000000 12 H 1.101831 0.000000 13 C 1.397456 2.152056 0.000000 14 H 2.152051 2.445373 1.101832 0.000000 15 H 2.761634 3.847888 2.167764 3.111852 0.000000 16 H 2.167810 3.111879 2.761703 3.847952 2.094888 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.383599 1.414277 0.512230 2 1 0 0.272034 2.498188 0.370035 3 6 0 -1.456125 0.691377 -0.252060 4 1 0 -2.000910 1.241245 0.529806 5 1 0 -1.301055 1.241359 -1.191554 6 6 0 -1.455976 -0.691567 -0.252056 7 1 0 -2.000622 -1.241572 0.529812 8 1 0 -1.300806 -1.241512 -1.191555 9 6 0 0.383805 -1.414233 0.512224 10 1 0 0.272365 -2.498151 0.369985 11 6 0 1.255211 -0.698635 -0.286611 12 1 0 1.843235 -1.222549 -1.057178 13 6 0 1.255127 0.698821 -0.286588 14 1 0 1.843116 1.222824 -1.057122 15 1 0 0.089321 1.047404 1.507455 16 1 0 0.089476 -1.047484 1.507480 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765133 3.8581358 2.4540154 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0019295380 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Simple Huckel Guess. Initial guess 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 of the initial guess is 1-A. RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.698D+00 DiagD=T ESCF= 9.175504 Diff= 0.484D+01 RMSDP= 0.243D+00. It= 2 PL= 0.536D-01 DiagD=T ESCF= 3.484651 Diff=-0.569D+01 RMSDP= 0.635D-02. It= 3 PL= 0.142D-01 DiagD=F ESCF= 3.087508 Diff=-0.397D+00 RMSDP= 0.294D-02. It= 4 PL= 0.985D-03 DiagD=F ESCF= 3.031126 Diff=-0.564D-01 RMSDP= 0.815D-03. It= 5 PL= 0.549D-03 DiagD=F ESCF= 3.041734 Diff= 0.106D-01 RMSDP= 0.605D-03. 3-point extrapolation. It= 6 PL= 0.333D-03 DiagD=F ESCF= 3.039919 Diff=-0.182D-02 RMSDP= 0.109D-02. It= 7 PL= 0.114D-02 DiagD=F ESCF= 3.037749 Diff=-0.217D-02 RMSDP= 0.786D-03. It= 8 PL= 0.453D-03 DiagD=F ESCF= 3.041599 Diff= 0.385D-02 RMSDP= 0.594D-03. It= 9 PL= 0.295D-03 DiagD=F ESCF= 3.039857 Diff=-0.174D-02 RMSDP= 0.122D-02. It= 10 PL= 0.687D-04 DiagD=F ESCF= 3.035129 Diff=-0.473D-02 RMSDP= 0.154D-03. 4-point extrapolation. It= 11 PL= 0.501D-04 DiagD=F ESCF= 3.037673 Diff= 0.254D-02 RMSDP= 0.116D-03. It= 12 PL= 0.572D-04 DiagD=F ESCF= 3.037745 Diff= 0.717D-04 RMSDP= 0.635D-03. It= 13 PL= 0.497D-04 DiagD=F ESCF= 3.036461 Diff=-0.128D-02 RMSDP= 0.865D-04. It= 14 PL= 0.266D-04 DiagD=F ESCF= 3.037569 Diff= 0.111D-02 RMSDP= 0.662D-04. 3-point extrapolation. It= 15 PL= 0.189D-04 DiagD=F ESCF= 3.037547 Diff=-0.216D-04 RMSDP= 0.153D-03. It= 16 PL= 0.692D-04 DiagD=F ESCF= 3.037535 Diff=-0.127D-04 RMSDP= 0.783D-04. It= 17 PL= 0.213D-04 DiagD=F ESCF= 3.037559 Diff= 0.246D-04 RMSDP= 0.595D-04. It= 18 PL= 0.156D-04 DiagD=F ESCF= 3.037542 Diff=-0.174D-04 RMSDP= 0.163D-03. It= 19 PL= 0.574D-05 DiagD=F ESCF= 3.037465 Diff=-0.769D-04 RMSDP= 0.556D-05. 4-point extrapolation. It= 20 PL= 0.378D-05 DiagD=F ESCF= 3.037519 Diff= 0.537D-04 RMSDP= 0.404D-05. It= 21 PL= 0.135D-05 DiagD=F ESCF= 3.037520 Diff= 0.157D-05 RMSDP= 0.463D-05. It= 22 PL= 0.139D-05 DiagD=F ESCF= 3.037519 Diff=-0.171D-05 RMSDP= 0.230D-05. It= 23 PL= 0.934D-06 DiagD=F ESCF= 3.037519 Diff=-0.157D-07 RMSDP= 0.174D-05. 3-point extrapolation. It= 24 PL= 0.640D-06 DiagD=F ESCF= 3.037519 Diff=-0.149D-07 RMSDP= 0.442D-05. It= 25 PL= 0.252D-05 DiagD=F ESCF= 3.037519 Diff=-0.684D-08 RMSDP= 0.200D-05. It= 26 PL= 0.756D-06 DiagD=F ESCF= 3.037519 Diff= 0.136D-07 RMSDP= 0.152D-05. It= 27 PL= 0.520D-06 DiagD=F ESCF= 3.037519 Diff=-0.114D-07 RMSDP= 0.403D-05. It= 28 PL= 0.114D-06 DiagD=F ESCF= 3.037518 Diff=-0.476D-07 RMSDP= 0.173D-06. 4-point extrapolation. It= 29 PL= 0.581D-07 DiagD=F ESCF= 3.037519 Diff= 0.325D-07 RMSDP= 0.127D-06. It= 30 PL= 0.392D-07 DiagD=F ESCF= 3.037519 Diff= 0.107D-08 RMSDP= 0.214D-06. It= 31 PL= 0.278D-07 DiagD=F ESCF= 3.037519 Diff=-0.128D-08 RMSDP= 0.480D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 24 J= 17 Difference= 6.1830776068D-05 Max difference between analytic and numerical forces: I= 8 Difference= 9.1956938840D-05 Energy= 0.111628935725 NIter= 32. Dipole moment= -0.214635 -0.000042 0.049768 ********************************************************************** 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 -- -1.36485 -1.17075 -1.10547 -0.89142 -0.80929 Alpha occ. eigenvalues -- -0.68410 -0.61839 -0.58399 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49732 -0.46889 -0.45569 -0.43859 -0.42473 Alpha occ. eigenvalues -- -0.32501 -0.32395 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10686 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16855 0.16977 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20545 0.20736 Alpha virt. eigenvalues -- 0.21907 0.22255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169129 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.897622 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.212151 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.895387 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.892001 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212151 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 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 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 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 0.895387 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892005 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.169129 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897627 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.165091 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878544 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 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 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 H 0.000000 0.000000 0.000000 0.000000 9 C 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 C 4.165098 0.000000 0.000000 0.000000 14 H 0.000000 0.878545 0.000000 0.000000 15 H 0.000000 0.000000 0.890067 0.000000 16 H 0.000000 0.000000 0.000000 0.890065 Mulliken atomic charges: 1 1 C -0.169129 2 H 0.102378 3 C -0.212151 4 H 0.104613 5 H 0.107999 6 C -0.212151 7 H 0.104613 8 H 0.107995 9 C -0.169129 10 H 0.102373 11 C -0.165091 12 H 0.121456 13 C -0.165098 14 H 0.121455 15 H 0.109933 16 H 0.109935 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043182 2 H 0.000000 3 C 0.000461 4 H 0.000000 5 H 0.000000 6 C 0.000457 7 H 0.000000 8 H 0.000000 9 C 0.043179 10 H 0.000000 11 C -0.043635 12 H 0.000000 13 C -0.043643 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.032818 2 H 0.067307 3 C -0.129089 4 H 0.064626 5 H 0.052448 6 C -0.129085 7 H 0.064623 8 H 0.052438 9 C -0.032827 10 H 0.067305 11 C -0.168903 12 H 0.101537 13 C -0.168908 14 H 0.101541 15 H 0.044923 16 H 0.044929 Sum of APT charges= 0.00005 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.079412 2 H 0.000000 3 C -0.012015 4 H 0.000000 5 H 0.000000 6 C -0.012024 7 H 0.000000 8 H 0.000000 9 C 0.079407 10 H 0.000000 11 C -0.067366 12 H 0.000000 13 C -0.067367 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00005 Full mass-weighted force constant matrix: Low frequencies --- -955.6968 -6.5046 -6.0238 -1.4073 0.0635 0.1718 Low frequencies --- 1.1845 146.9377 246.7257 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3304949 1.4113017 1.2383450 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 -- -955.6968 146.9376 246.7257 Red. masses -- 6.2236 1.9522 4.8561 Frc consts -- 3.3491 0.0248 0.1742 IR Inten -- 5.6225 0.2707 0.3425 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 0.08 0.05 0.05 0.04 0.03 -0.14 -0.25 -0.15 -0.06 3 6 -0.29 -0.13 -0.12 -0.06 -0.02 0.17 -0.03 0.23 0.03 4 1 0.21 0.06 0.09 -0.02 -0.26 0.37 -0.14 0.15 0.03 5 1 0.22 0.06 0.09 -0.21 0.23 0.29 -0.19 0.27 0.02 6 6 -0.29 0.13 -0.12 0.06 -0.02 -0.17 0.03 0.23 -0.03 7 1 0.21 -0.06 0.09 0.02 -0.26 -0.37 0.14 0.15 -0.03 8 1 0.22 -0.06 0.09 0.21 0.23 -0.29 0.19 0.27 -0.02 9 6 0.31 -0.09 0.08 -0.05 0.04 0.06 0.25 -0.16 0.09 10 1 0.08 -0.05 0.05 -0.04 0.03 0.14 0.25 -0.15 0.06 11 6 -0.03 -0.09 0.04 0.00 -0.02 0.05 0.12 -0.08 0.05 12 1 -0.12 0.05 -0.13 0.02 -0.08 0.11 0.22 -0.03 0.09 13 6 -0.03 0.09 0.04 0.00 -0.02 -0.05 -0.12 -0.08 -0.05 14 1 -0.12 -0.05 -0.13 -0.02 -0.08 -0.11 -0.22 -0.03 -0.09 15 1 -0.27 -0.08 -0.16 0.11 0.12 -0.02 -0.07 -0.14 -0.02 16 1 -0.27 0.08 -0.16 -0.11 0.12 0.02 0.07 -0.14 0.02 4 5 6 A A A Frequencies -- 272.2230 389.5792 421.9859 Red. masses -- 2.8218 2.8254 2.0635 Frc consts -- 0.1232 0.2527 0.2165 IR Inten -- 0.4634 0.0433 2.4980 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 0.05 -0.01 0.29 0.08 0.21 -0.33 -0.09 -0.01 0.07 3 6 0.13 0.00 -0.07 0.09 0.00 0.02 0.12 -0.02 0.02 4 1 0.03 0.01 -0.14 0.07 -0.01 0.01 0.17 0.04 0.02 5 1 0.25 0.00 -0.06 0.05 -0.01 0.00 0.20 -0.05 0.02 6 6 0.13 0.00 -0.07 0.09 0.00 0.02 -0.12 -0.02 -0.02 7 1 0.03 -0.01 -0.14 0.07 0.01 0.01 -0.17 0.04 -0.02 8 1 0.25 0.00 -0.06 0.05 0.01 0.00 -0.20 -0.05 -0.02 9 6 0.03 0.03 0.16 0.01 -0.24 -0.05 -0.04 0.00 -0.05 10 1 0.05 0.01 0.29 0.08 -0.21 -0.33 0.09 -0.01 -0.07 11 6 -0.17 0.00 -0.08 -0.10 0.00 0.06 0.11 0.03 0.12 12 1 -0.38 -0.02 -0.23 -0.11 0.12 -0.04 0.39 0.00 0.35 13 6 -0.17 0.00 -0.08 -0.10 0.00 0.06 -0.11 0.03 -0.12 14 1 -0.38 0.02 -0.23 -0.11 -0.12 -0.04 -0.39 0.00 -0.35 15 1 0.12 -0.12 0.14 -0.01 0.47 0.02 0.28 -0.02 0.12 16 1 0.12 0.12 0.14 -0.01 -0.47 0.02 -0.28 -0.02 -0.12 7 8 9 A A A Frequencies -- 505.9803 629.6129 685.3068 Red. masses -- 3.5565 2.0824 1.0990 Frc consts -- 0.5365 0.4864 0.3041 IR Inten -- 0.8562 0.5519 1.2962 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.08 0.02 -0.07 -0.07 0.00 0.00 -0.01 2 1 0.15 0.01 0.24 -0.13 -0.05 0.31 0.00 0.00 -0.05 3 6 -0.26 0.04 -0.11 0.01 0.00 0.01 -0.02 0.00 0.05 4 1 -0.24 0.03 -0.11 0.03 -0.01 0.03 -0.38 0.11 -0.29 5 1 -0.24 0.02 -0.10 -0.03 0.01 0.00 0.48 -0.11 0.06 6 6 0.26 0.04 0.11 -0.01 0.00 -0.01 -0.02 0.00 0.05 7 1 0.24 0.03 0.11 -0.03 -0.01 -0.03 -0.38 -0.11 -0.29 8 1 0.24 0.02 0.10 0.03 0.01 0.00 0.48 0.11 0.06 9 6 -0.13 0.00 -0.08 -0.02 -0.07 0.07 0.00 0.00 -0.01 10 1 -0.15 0.01 -0.24 0.13 -0.05 -0.31 0.00 0.00 -0.05 11 6 0.07 -0.02 0.09 -0.11 0.11 0.12 0.01 0.00 -0.02 12 1 0.25 -0.07 0.25 -0.24 0.03 0.06 0.03 0.00 0.00 13 6 -0.07 -0.02 -0.09 0.11 0.11 -0.12 0.01 0.00 -0.02 14 1 -0.25 -0.07 -0.25 0.24 0.03 -0.06 0.03 0.00 0.00 15 1 0.02 -0.18 -0.02 0.08 -0.48 -0.19 -0.01 0.03 -0.01 16 1 -0.02 -0.18 0.02 -0.08 -0.48 0.19 -0.01 -0.03 -0.01 10 11 12 A A A Frequencies -- 729.3022 816.8040 876.0586 Red. masses -- 1.1441 1.2530 1.0229 Frc consts -- 0.3585 0.4925 0.4625 IR Inten -- 20.3208 0.3713 0.3637 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 0.35 0.11 0.30 -0.44 -0.13 -0.30 0.01 0.00 0.02 3 6 0.02 0.00 0.02 -0.04 0.01 -0.02 -0.01 0.00 0.02 4 1 0.00 -0.02 0.02 -0.04 0.03 -0.04 0.23 0.42 -0.13 5 1 -0.01 0.01 0.02 -0.04 -0.02 -0.04 -0.09 -0.42 -0.26 6 6 0.02 0.00 0.02 0.04 0.01 0.02 -0.01 0.00 0.02 7 1 0.00 0.02 0.02 0.04 0.03 0.04 0.23 -0.42 -0.13 8 1 -0.01 -0.01 0.02 0.04 -0.02 0.04 -0.09 0.42 -0.26 9 6 0.00 -0.03 -0.02 -0.02 -0.04 -0.03 0.00 0.00 0.00 10 1 0.35 -0.11 0.30 0.44 -0.13 0.30 0.01 0.00 0.02 11 6 -0.05 0.00 -0.04 -0.07 0.02 -0.02 -0.01 0.00 0.00 12 1 0.31 -0.03 0.26 0.04 0.01 0.07 0.03 0.00 0.03 13 6 -0.05 0.00 -0.04 0.07 0.02 0.02 -0.01 0.00 0.00 14 1 0.31 0.03 0.26 -0.04 0.01 -0.07 0.03 0.00 0.03 15 1 -0.25 -0.14 -0.15 0.36 0.12 0.18 0.04 -0.01 0.01 16 1 -0.25 0.14 -0.15 -0.36 0.12 -0.18 0.04 0.01 0.01 13 14 15 A A A Frequencies -- 916.1283 923.0459 938.3456 Red. masses -- 1.2169 1.1505 1.0718 Frc consts -- 0.6017 0.5776 0.5560 IR Inten -- 2.5060 28.9896 0.9511 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.05 -0.02 -0.01 -0.03 0.00 0.00 0.01 2 1 0.31 0.05 0.02 0.38 0.05 0.13 0.01 0.01 0.03 3 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.02 0.00 -0.05 4 1 -0.28 -0.05 -0.13 -0.08 0.01 -0.05 0.42 0.03 0.22 5 1 -0.27 0.00 -0.09 -0.09 -0.04 -0.03 -0.49 -0.04 -0.14 6 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.02 0.00 0.05 7 1 -0.28 0.05 -0.13 -0.09 -0.01 -0.05 -0.42 0.03 -0.22 8 1 -0.27 0.00 -0.09 -0.09 0.04 -0.03 0.49 -0.04 0.14 9 6 0.03 -0.01 0.05 -0.02 0.01 -0.03 0.00 0.00 -0.01 10 1 0.31 -0.05 0.02 0.38 -0.05 0.13 -0.01 0.01 -0.03 11 6 0.01 0.03 -0.02 0.05 0.01 0.05 0.01 0.00 -0.01 12 1 0.08 -0.02 0.07 -0.38 0.05 -0.32 0.01 0.02 -0.03 13 6 0.01 -0.03 -0.02 0.05 -0.01 0.05 -0.01 0.00 0.01 14 1 0.08 0.02 0.07 -0.38 -0.05 -0.32 -0.01 0.02 0.03 15 1 0.34 0.20 0.20 -0.24 -0.01 -0.09 0.06 0.00 0.02 16 1 0.34 -0.20 0.20 -0.24 0.01 -0.09 -0.06 0.00 -0.02 16 17 18 A A A Frequencies -- 984.0368 992.5690 1046.3066 Red. masses -- 1.4586 1.2840 1.0832 Frc consts -- 0.8321 0.7453 0.6987 IR Inten -- 4.6528 2.4592 1.3710 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 -0.15 -0.02 -0.06 0.27 -0.11 -0.42 -0.27 -0.06 -0.16 3 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.03 4 1 0.01 0.02 0.00 0.12 0.03 0.06 0.32 0.07 0.17 5 1 0.04 0.00 0.00 0.07 0.01 0.03 0.26 0.12 0.11 6 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.03 7 1 -0.01 0.02 0.00 0.12 -0.03 0.05 -0.32 0.06 -0.17 8 1 -0.04 0.00 0.00 0.07 -0.01 0.03 -0.26 0.12 -0.11 9 6 -0.02 0.01 -0.02 0.01 0.09 0.04 -0.03 0.00 -0.01 10 1 0.15 -0.02 0.06 0.27 0.11 -0.42 0.27 -0.06 0.16 11 6 0.11 -0.02 0.08 -0.03 0.03 -0.02 0.01 0.00 0.00 12 1 -0.49 0.05 -0.42 0.02 -0.13 0.12 0.04 0.02 0.01 13 6 -0.11 -0.02 -0.08 -0.03 -0.03 -0.02 -0.01 0.00 0.00 14 1 0.49 0.05 0.42 0.02 0.13 0.12 -0.04 0.02 -0.01 15 1 0.17 0.02 0.07 -0.29 0.29 0.06 -0.36 -0.10 -0.15 16 1 -0.17 0.02 -0.07 -0.29 -0.29 0.06 0.36 -0.10 0.15 19 20 21 A A A Frequencies -- 1088.5274 1100.5775 1101.0690 Red. masses -- 1.5747 1.2070 1.3598 Frc consts -- 1.0993 0.8614 0.9713 IR Inten -- 0.1027 35.2498 0.0535 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 -0.21 0.11 0.36 0.27 0.04 0.12 -0.38 0.00 0.02 3 6 -0.04 -0.01 -0.01 -0.04 0.00 -0.02 0.08 0.01 0.02 4 1 0.12 0.04 0.06 0.31 0.09 0.16 -0.27 -0.10 -0.13 5 1 0.20 0.01 0.04 0.36 0.11 0.11 -0.30 -0.04 -0.07 6 6 0.04 -0.01 0.01 -0.04 0.00 -0.02 -0.08 0.01 -0.02 7 1 -0.12 0.04 -0.06 0.31 -0.09 0.15 0.28 -0.10 0.13 8 1 -0.20 0.01 -0.04 0.35 -0.11 0.11 0.31 -0.04 0.08 9 6 0.04 0.09 0.05 -0.06 0.02 -0.04 -0.05 0.06 -0.02 10 1 0.21 0.11 -0.36 0.26 -0.04 0.12 0.39 0.00 -0.01 11 6 0.01 -0.06 -0.08 0.00 0.01 0.02 0.02 -0.04 -0.02 12 1 0.01 -0.21 0.02 -0.01 0.05 -0.01 0.00 -0.14 0.04 13 6 -0.01 -0.06 0.08 0.00 -0.01 0.02 -0.02 -0.04 0.02 14 1 -0.01 -0.21 -0.02 -0.01 -0.04 -0.01 0.00 -0.14 -0.04 15 1 0.37 -0.22 -0.02 0.34 0.05 0.11 -0.24 -0.18 -0.14 16 1 -0.37 -0.22 0.02 0.33 -0.05 0.10 0.25 -0.19 0.15 22 23 24 A A A Frequencies -- 1170.4363 1208.2099 1267.8738 Red. masses -- 1.4782 1.1964 1.1693 Frc consts -- 1.1931 1.0290 1.1074 IR Inten -- 0.0805 0.2401 0.4081 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 -0.01 0.00 -0.02 0.04 -0.06 -0.11 0.00 -0.01 -0.05 3 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 4 1 0.13 0.47 -0.10 -0.04 -0.01 -0.02 -0.05 -0.02 -0.02 5 1 -0.03 -0.45 -0.15 -0.03 -0.01 -0.01 -0.01 0.00 0.00 6 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 7 1 -0.13 0.47 0.10 -0.04 0.01 -0.02 0.05 -0.02 0.02 8 1 0.03 -0.45 0.15 -0.03 0.01 -0.01 0.01 0.00 0.00 9 6 -0.01 0.00 0.00 0.02 0.05 -0.01 -0.05 0.00 0.06 10 1 0.01 0.00 0.02 0.04 0.06 -0.11 0.00 -0.01 0.05 11 6 0.00 0.00 0.00 -0.05 0.05 0.03 0.01 -0.04 -0.02 12 1 0.01 0.00 0.00 0.22 0.62 -0.16 0.26 0.56 -0.22 13 6 0.00 0.00 0.00 -0.05 -0.05 0.03 -0.01 -0.04 0.02 14 1 -0.01 0.00 0.00 0.22 -0.62 -0.16 -0.26 0.56 0.22 15 1 -0.07 -0.03 -0.03 0.01 -0.10 -0.03 0.12 -0.18 -0.10 16 1 0.07 -0.03 0.03 0.01 0.10 -0.03 -0.12 -0.18 0.10 25 26 27 A A A Frequencies -- 1353.5842 1370.7717 1393.0615 Red. masses -- 1.1953 1.2500 1.1028 Frc consts -- 1.2903 1.3839 1.2609 IR Inten -- 0.0216 0.4069 0.7608 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 -0.10 0.03 0.11 -0.08 0.04 0.22 0.21 -0.02 -0.40 3 6 -0.01 0.06 0.00 -0.01 -0.02 -0.01 0.00 0.03 0.00 4 1 0.08 0.39 -0.16 0.02 -0.25 0.17 -0.02 -0.18 0.12 5 1 -0.07 0.39 0.17 0.11 -0.26 -0.12 0.07 -0.17 -0.10 6 6 -0.01 -0.06 0.00 -0.01 0.02 -0.01 0.00 0.03 0.00 7 1 0.08 -0.39 -0.16 0.02 0.25 0.17 0.02 -0.18 -0.12 8 1 -0.07 -0.39 0.17 0.11 0.26 -0.12 -0.07 -0.17 0.10 9 6 -0.02 -0.02 0.04 -0.04 0.00 0.04 0.02 0.02 -0.03 10 1 -0.10 -0.03 0.11 -0.08 -0.04 0.22 -0.21 -0.03 0.40 11 6 0.04 -0.02 -0.04 0.05 -0.05 -0.05 0.03 0.03 -0.03 12 1 0.09 0.13 -0.10 0.14 0.18 -0.13 -0.03 -0.12 0.03 13 6 0.04 0.02 -0.04 0.05 0.05 -0.05 -0.03 0.03 0.03 14 1 0.09 -0.13 -0.10 0.14 -0.18 -0.13 0.03 -0.12 -0.03 15 1 -0.16 0.19 0.06 -0.15 0.36 0.14 0.13 -0.39 -0.10 16 1 -0.16 -0.19 0.06 -0.15 -0.36 0.14 -0.13 -0.39 0.09 28 29 30 A A A Frequencies -- 1395.4539 1484.1156 1540.6929 Red. masses -- 1.1155 1.8384 3.8007 Frc consts -- 1.2799 2.3858 5.3155 IR Inten -- 0.2646 0.9757 3.6643 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 0.11 -0.01 -0.19 -0.20 -0.03 0.43 -0.21 0.00 0.09 3 6 0.01 -0.06 0.00 0.02 -0.05 0.01 -0.06 0.28 -0.02 4 1 0.03 0.35 -0.26 -0.05 0.04 -0.10 0.08 -0.11 0.33 5 1 -0.16 0.37 0.21 -0.08 0.04 0.04 0.28 -0.12 -0.18 6 6 -0.01 -0.06 0.00 0.02 0.05 0.01 -0.06 -0.28 -0.02 7 1 -0.03 0.35 0.26 -0.05 -0.04 -0.10 0.08 0.11 0.33 8 1 0.16 0.37 -0.21 -0.08 -0.04 0.04 0.28 0.12 -0.18 9 6 0.01 0.01 -0.01 0.08 0.08 -0.11 0.06 -0.04 0.01 10 1 -0.11 -0.01 0.19 -0.20 0.03 0.43 -0.21 0.00 0.09 11 6 0.01 0.02 -0.02 -0.06 0.07 0.05 0.01 0.20 -0.01 12 1 -0.02 -0.07 0.02 -0.09 -0.07 0.12 -0.12 -0.05 0.06 13 6 -0.01 0.02 0.02 -0.06 -0.07 0.05 0.01 -0.20 -0.01 14 1 0.02 -0.07 -0.02 -0.09 0.07 0.12 -0.12 0.05 0.06 15 1 0.08 -0.19 -0.04 -0.03 0.42 0.07 -0.19 -0.02 -0.08 16 1 -0.08 -0.19 0.04 -0.03 -0.42 0.07 -0.19 0.02 -0.08 31 32 33 A A A Frequencies -- 1689.6567 1720.5469 3144.4275 Red. masses -- 6.6540 8.8711 1.0979 Frc consts -- 11.1925 15.4725 6.3955 IR Inten -- 3.8788 0.0624 0.0026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.19 0.20 -0.09 0.15 0.12 0.00 -0.01 0.01 2 1 0.04 0.16 -0.16 -0.08 0.10 0.03 -0.01 0.08 -0.01 3 6 -0.01 -0.01 -0.01 -0.02 -0.31 -0.01 0.02 0.00 -0.06 4 1 0.05 0.02 0.02 0.13 0.03 -0.14 -0.25 0.26 0.34 5 1 0.01 0.01 0.01 -0.03 0.03 0.18 -0.06 -0.24 0.38 6 6 0.01 -0.01 0.01 -0.02 0.31 -0.01 -0.02 0.00 0.06 7 1 -0.05 0.02 -0.02 0.13 -0.03 -0.14 0.25 0.26 -0.35 8 1 -0.01 0.01 -0.01 -0.03 -0.03 0.18 0.06 -0.24 -0.38 9 6 0.20 0.19 -0.20 -0.09 -0.15 0.12 0.00 -0.01 -0.01 10 1 -0.04 0.16 0.16 -0.08 -0.10 0.03 0.01 0.08 0.01 11 6 -0.23 -0.21 0.22 0.13 0.43 -0.12 0.00 0.00 0.00 12 1 0.05 0.36 0.01 -0.07 0.00 -0.01 0.05 -0.04 -0.06 13 6 0.23 -0.21 -0.22 0.13 -0.43 -0.12 0.00 0.00 0.00 14 1 -0.05 0.36 -0.01 -0.07 0.00 -0.01 -0.05 -0.04 0.06 15 1 -0.06 -0.21 0.09 -0.12 -0.18 -0.01 0.05 0.06 -0.16 16 1 0.06 -0.21 -0.09 -0.12 0.18 -0.01 -0.05 0.06 0.16 34 35 36 A A A Frequencies -- 3149.1311 3150.5493 3173.9602 Red. masses -- 1.0937 1.0912 1.1085 Frc consts -- 6.3902 6.3815 6.5792 IR Inten -- 3.0502 0.8354 7.6663 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 0.04 -0.30 0.02 0.04 -0.28 0.02 -0.01 0.05 -0.01 3 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 0.01 0.06 4 1 0.02 -0.03 -0.04 -0.08 0.08 0.11 0.28 -0.30 -0.40 5 1 0.00 0.02 -0.02 -0.02 -0.07 0.12 0.05 0.22 -0.33 6 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 -0.01 0.06 7 1 0.02 0.03 -0.04 0.08 0.08 -0.11 0.28 0.30 -0.40 8 1 0.00 -0.02 -0.02 0.02 -0.07 -0.12 0.05 -0.22 -0.33 9 6 0.01 -0.04 -0.04 -0.01 0.03 0.04 0.00 0.00 0.00 10 1 0.04 0.30 0.02 -0.04 -0.27 -0.02 -0.01 -0.05 -0.01 11 6 -0.01 0.01 0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 12 1 0.14 -0.13 -0.18 -0.19 0.17 0.24 -0.04 0.03 0.05 13 6 -0.01 -0.01 0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 14 1 0.14 0.13 -0.18 0.19 0.17 -0.24 -0.04 -0.03 0.05 15 1 -0.16 -0.18 0.52 -0.14 -0.16 0.46 0.00 0.00 -0.01 16 1 -0.16 0.18 0.52 0.14 -0.16 -0.45 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3174.4004 3183.2144 3187.0687 Red. masses -- 1.0852 1.0859 1.0508 Frc consts -- 6.4429 6.4828 6.2885 IR Inten -- 12.2483 42.1912 18.2874 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 -0.03 0.21 -0.02 -0.01 0.09 0.00 -0.01 0.07 -0.01 3 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 -0.02 4 1 0.00 0.00 0.00 0.05 -0.05 -0.07 0.19 -0.18 -0.29 5 1 0.00 0.01 -0.03 -0.01 -0.02 0.04 -0.09 -0.28 0.49 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.02 7 1 0.00 0.00 0.00 0.05 0.05 -0.07 0.19 0.18 -0.29 8 1 0.00 0.01 0.02 -0.01 0.02 0.04 -0.09 0.28 0.49 9 6 0.01 -0.02 -0.02 0.00 0.02 0.02 0.00 0.00 0.00 10 1 0.03 0.21 0.02 -0.01 -0.09 0.00 -0.01 -0.07 -0.01 11 6 0.03 -0.02 -0.03 -0.03 0.02 0.04 0.00 0.00 0.00 12 1 -0.33 0.29 0.42 0.35 -0.31 -0.45 -0.04 0.04 0.06 13 6 -0.03 -0.02 0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 14 1 0.33 0.29 -0.42 0.35 0.31 -0.45 -0.04 -0.04 0.06 15 1 0.08 0.08 -0.26 0.07 0.07 -0.22 -0.02 -0.02 0.06 16 1 -0.08 0.08 0.26 0.07 -0.07 -0.22 -0.02 0.02 0.06 40 41 42 A A A Frequencies -- 3195.9142 3197.9864 3198.5191 Red. masses -- 1.0515 1.0550 1.0507 Frc consts -- 6.3279 6.3569 6.3335 IR Inten -- 1.3253 4.4133 41.6218 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 -0.05 0.44 -0.06 -0.07 0.61 -0.09 -0.04 0.39 -0.06 3 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 4 1 0.15 -0.15 -0.23 -0.04 0.04 0.06 -0.18 0.17 0.26 5 1 -0.06 -0.17 0.31 0.01 0.03 -0.05 0.06 0.19 -0.33 6 6 0.01 0.03 0.01 0.00 0.01 0.00 -0.01 -0.03 0.00 7 1 -0.15 -0.15 0.23 -0.04 -0.04 0.05 0.18 0.17 -0.26 8 1 0.06 -0.17 -0.31 0.01 -0.03 -0.05 -0.06 0.19 0.33 9 6 -0.01 -0.03 0.02 0.01 0.04 -0.02 -0.01 -0.02 0.01 10 1 0.05 0.44 0.06 -0.06 -0.60 -0.09 0.04 0.40 0.06 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.01 -0.02 0.02 -0.02 -0.03 0.02 -0.02 -0.03 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.01 0.02 0.02 0.02 -0.03 -0.02 -0.02 0.03 15 1 -0.07 -0.10 0.24 -0.08 -0.13 0.29 -0.06 -0.09 0.22 16 1 0.07 -0.10 -0.24 -0.08 0.12 0.29 0.07 -0.09 -0.23 ------------------- - 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 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 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 -- 412.36964 467.77544 735.42376 X 0.99964 -0.00003 -0.02693 Y 0.00003 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 0.18516 0.11777 Rotational constants (GHZ): 4.37651 3.85814 2.45402 1 imaginary frequencies ignored. Zero-point vibrational energy 371803.5 (Joules/Mol) 88.86318 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.41 354.98 391.67 560.52 607.14 (Kelvin) 727.99 905.87 986.00 1049.30 1175.20 1260.45 1318.10 1328.06 1350.07 1415.81 1428.08 1505.40 1566.15 1583.48 1584.19 1683.99 1738.34 1824.19 1947.50 1972.23 2004.30 2007.74 2135.31 2216.71 2431.04 2475.48 4524.12 4530.89 4532.93 4566.62 4567.25 4579.93 4585.48 4598.20 4601.18 4601.95 Zero-point correction= 0.141612 (Hartree/Particle) Thermal correction to Energy= 0.147791 Thermal correction to Enthalpy= 0.148735 Thermal correction to Gibbs Free Energy= 0.112351 Sum of electronic and zero-point Energies= 0.253241 Sum of electronic and thermal Energies= 0.259420 Sum of electronic and thermal Enthalpies= 0.260364 Sum of electronic and thermal Free Energies= 0.223980 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.740 23.889 76.577 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.963 17.927 10.995 Vibration 1 0.617 1.906 2.712 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.582 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 0.210104D-51 -51.677566 -118.991992 Total V=0 0.288085D+14 13.459521 30.991692 Vib (Bot) 0.533163D-64 -64.273140 -147.994375 Vib (Bot) 1 0.138117D+01 0.140248 0.322934 Vib (Bot) 2 0.792268D+00 -0.101128 -0.232856 Vib (Bot) 3 0.709131D+00 -0.149273 -0.343715 Vib (Bot) 4 0.460972D+00 -0.336325 -0.774418 Vib (Bot) 5 0.415470D+00 -0.381460 -0.878344 Vib (Bot) 6 0.323093D+00 -0.490672 -1.129815 Vib (V=0) 0.731048D+01 0.863946 1.989309 Vib (V=0) 1 0.196889D+01 0.294222 0.677471 Vib (V=0) 2 0.143685D+01 0.157411 0.362453 Vib (V=0) 3 0.136768D+01 0.135984 0.313115 Vib (V=0) 4 0.118007D+01 0.071908 0.165574 Vib (V=0) 5 0.115009D+01 0.060731 0.139839 Vib (V=0) 6 0.109531D+01 0.039535 0.091034 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134827D+06 5.129777 11.811749 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002083 0.000007900 0.000004442 2 1 -0.000003654 -0.000000668 0.000006270 3 6 -0.000004317 -0.000021730 0.000000500 4 1 0.000002361 0.000000125 -0.000003319 5 1 0.000000824 -0.000002152 0.000004131 6 6 -0.000010284 0.000017269 -0.000002800 7 1 -0.000002140 0.000002903 -0.000004039 8 1 0.000000283 0.000002100 0.000002508 9 6 0.000005803 -0.000005199 -0.000001825 10 1 -0.000001519 -0.000001357 0.000004814 11 6 0.000000802 -0.000007211 0.000007537 12 1 0.000000561 0.000002263 -0.000001530 13 6 0.000003646 0.000002564 -0.000003229 14 1 -0.000000204 -0.000001772 -0.000001820 15 1 0.000000820 0.000002834 -0.000004920 16 1 0.000004935 0.000002132 -0.000006721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021730 RMS 0.000005541 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000002( 1) 0.000008( 17) 0.000004( 33) 2 H -0.000004( 2) -0.000001( 18) 0.000006( 34) 3 C -0.000004( 3) -0.000022( 19) 0.000000( 35) 4 H 0.000002( 4) 0.000000( 20) -0.000003( 36) 5 H 0.000001( 5) -0.000002( 21) 0.000004( 37) 6 C -0.000010( 6) 0.000017( 22) -0.000003( 38) 7 H -0.000002( 7) 0.000003( 23) -0.000004( 39) 8 H 0.000000( 8) 0.000002( 24) 0.000003( 40) 9 C 0.000006( 9) -0.000005( 25) -0.000002( 41) 10 H -0.000002( 10) -0.000001( 26) 0.000005( 42) 11 C 0.000001( 11) -0.000007( 27) 0.000008( 43) 12 H 0.000001( 12) 0.000002( 28) -0.000002( 44) 13 C 0.000004( 13) 0.000003( 29) -0.000003( 45) 14 H 0.000000( 14) -0.000002( 30) -0.000002( 46) 15 H 0.000001( 15) 0.000003( 31) -0.000005( 47) 16 H 0.000005( 16) 0.000002( 32) -0.000007( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000021730 RMS 0.000005541 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. Eigenvalues --- -0.35463 0.00160 0.00703 0.00977 0.01280 Eigenvalues --- 0.01392 0.02327 0.02439 0.02672 0.03142 Eigenvalues --- 0.03316 0.03540 0.03706 0.04010 0.05433 Eigenvalues --- 0.06451 0.06513 0.07121 0.08943 0.10269 Eigenvalues --- 0.11181 0.12469 0.13678 0.15351 0.15539 Eigenvalues --- 0.16688 0.19388 0.25929 0.29739 0.34686 Eigenvalues --- 0.44192 0.57244 0.59238 0.72308 0.76306 Eigenvalues --- 0.84051 0.85898 0.88511 1.11408 1.18750 Eigenvalues --- 1.39578 1.41836 Eigenvalue 1 out of range, new value = 0.354634 Eigenvector: 1 X1 0.43574 Y1 0.11427 Z1 0.12857 X2 0.01547 Y2 0.02629 Z2 0.00432 X3 -0.43220 Y3 -0.17206 Z3 -0.16959 X4 0.05502 Y4 0.01846 Z4 0.02398 X5 0.05235 Y5 0.01599 Z5 0.02390 X6 -0.43222 Y6 0.17199 Z6 -0.16958 X7 0.05506 Y7 -0.01843 Z7 0.02395 X8 0.05235 Y8 -0.01597 Z8 0.02391 X9 0.43577 Y9 -0.11421 Z9 0.12856 X10 0.01547 Y10 -0.02627 Z10 0.00435 X11 -0.02651 Y11 -0.12187 Z11 0.05891 X12 -0.02294 Y12 0.01380 Z12 -0.03412 X13 -0.02653 Y13 0.12186 Z13 0.05891 X14 -0.02293 Y14 -0.01381 Z14 -0.03408 X15 -0.05398 Y15 -0.01398 Z15 -0.05388 X16 -0.05400 Y16 0.01396 Z16 -0.05388 Angle between quadratic step and forces= 65.33 degrees. Linear search not attempted -- first point. TrRot= 0.000001 -0.000003 -0.000002 0.000000 0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.72489 0.00000 0.00000 0.00003 0.00003 0.72492 Y1 2.67260 0.00001 0.00000 0.00000 -0.00001 2.67259 Z1 0.96797 0.00000 0.00000 0.00003 0.00003 0.96800 X2 0.51406 0.00000 0.00000 -0.00011 -0.00011 0.51395 Y2 4.72089 0.00000 0.00000 -0.00001 -0.00001 4.72088 Z2 0.69926 0.00001 0.00000 0.00016 0.00016 0.69942 X3 -2.75168 0.00000 0.00000 0.00002 0.00002 -2.75166 Y3 1.30651 -0.00002 0.00000 -0.00005 -0.00005 1.30645 Z3 -0.47632 0.00000 0.00000 0.00001 0.00001 -0.47631 X4 -3.78118 0.00000 0.00000 0.00003 0.00003 -3.78115 Y4 2.34561 0.00000 0.00000 0.00002 0.00001 2.34562 Z4 1.00119 0.00000 0.00000 -0.00005 -0.00004 1.00114 X5 -2.45864 0.00000 0.00000 0.00013 0.00013 -2.45851 Y5 2.34582 0.00000 0.00000 -0.00005 -0.00006 2.34577 Z5 -2.25171 0.00000 0.00000 0.00003 0.00003 -2.25168 X6 -2.75139 -0.00001 0.00000 -0.00007 -0.00007 -2.75146 Y6 -1.30688 0.00002 0.00000 0.00000 0.00000 -1.30688 Z6 -0.47632 0.00000 0.00000 -0.00002 -0.00002 -0.47634 X7 -3.78062 0.00000 0.00000 -0.00017 -0.00017 -3.78079 Y7 -2.34624 0.00000 0.00000 0.00001 0.00001 -2.34623 Z7 1.00120 0.00000 0.00000 -0.00010 -0.00010 1.00110 X8 -2.45816 0.00000 0.00000 0.00001 0.00001 -2.45816 Y8 -2.34612 0.00000 0.00000 0.00001 0.00001 -2.34611 Z8 -2.25171 0.00000 0.00000 -0.00001 -0.00001 -2.25172 X9 0.72529 0.00001 0.00000 0.00003 0.00003 0.72533 Y9 -2.67251 -0.00001 0.00000 0.00000 0.00000 -2.67251 Z9 0.96796 0.00000 0.00000 -0.00001 -0.00001 0.96795 X10 0.51470 0.00000 0.00000 -0.00004 -0.00004 0.51467 Y10 -4.72082 0.00000 0.00000 -0.00001 -0.00001 -4.72083 Z10 0.69917 0.00000 0.00000 0.00017 0.00017 0.69934 X11 2.37201 0.00000 0.00000 0.00002 0.00002 2.37202 Y11 -1.32022 -0.00001 0.00000 -0.00002 -0.00002 -1.32024 Z11 -0.54162 0.00001 0.00000 -0.00001 -0.00001 -0.54163 X12 3.48322 0.00000 0.00000 0.00004 0.00004 3.48325 Y12 -2.31028 0.00000 0.00000 0.00004 0.00003 -2.31024 Z12 -1.99778 0.00000 0.00000 -0.00003 -0.00003 -1.99781 X13 2.37184 0.00000 0.00000 -0.00002 -0.00002 2.37182 Y13 1.32059 0.00000 0.00000 0.00001 0.00001 1.32060 Z13 -0.54157 0.00000 0.00000 -0.00003 -0.00003 -0.54161 X14 3.48298 0.00000 0.00000 -0.00007 -0.00008 3.48290 Y14 2.31081 0.00000 0.00000 -0.00002 -0.00002 2.31079 Z14 -1.99767 0.00000 0.00000 -0.00009 -0.00010 -1.99777 X15 0.16879 0.00000 0.00000 0.00008 0.00009 0.16888 Y15 1.97931 0.00000 0.00000 -0.00005 -0.00005 1.97926 Z15 2.84868 0.00000 0.00000 0.00002 0.00002 2.84870 X16 0.16909 0.00000 0.00000 0.00008 0.00009 0.16918 Y16 -1.97946 0.00000 0.00000 0.00016 0.00016 -1.97930 Z16 2.84872 -0.00001 0.00000 -0.00006 -0.00006 2.84866 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000172 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-4.865005D-09 Optimization completed. -- Stationary point found. 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,-0.00901809,-0.02062056,0.00186868,0.00086263,0.00075290,-0.00262255, 0.00634445,0.00134726,-0.00009862,-0.00009317,-0.00009444,-0.00062529, 0.00078480,-0.00025454,-0.08220322,0.09144772,0.29916162||-0.00000208, -0.00000790,-0.00000444,0.00000365,0.00000067,-0.00000627,0.00000432,0 .00002173,-0.00000050,-0.00000236,-0.00000012,0.00000332,-0.00000082,0 .00000215,-0.00000413,0.00001028,-0.00001727,0.00000280,0.00000214,-0. 00000290,0.00000404,-0.00000028,-0.00000210,-0.00000251,-0.00000580,0. 00000520,0.00000182,0.00000152,0.00000136,-0.00000481,-0.00000080,0.00 000721,-0.00000754,-0.00000056,-0.00000226,0.00000153,-0.00000365,-0.0 0000256,0.00000323,0.00000020,0.00000177,0.00000182,-0.00000082,-0.000 00283,0.00000492,-0.00000493,-0.00000213,0.00000672|||@ There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 15:51:49 2011.