Entering Link 1 = C:\G03W\l1.exe PID= 3528. 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 25-Mar-2011 ****************************************** %chk=D:\CompLab\Mod3\DielsAlder\Reactants\prototype_freqcalc.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; ------------------- prototype freq calc ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.38399 -1.41419 0.51224 H 0.08967 -1.04744 1.50749 H 0.27265 -2.49813 0.37007 C 1.25531 -0.6985 -0.2866 H 1.84345 -1.22233 -1.05713 C 1.25502 0.69896 -0.28661 H 1.84292 1.22302 -1.05718 C 0.38339 1.41431 0.51222 H 0.08925 1.04742 1.50747 H 0.27169 2.49822 0.37011 C -1.45595 -0.69173 -0.2521 H -2.00063 -1.24179 0.52969 H -1.30063 -1.24162 -1.1916 C -1.45613 0.69121 -0.25202 H -1.30111 1.24124 -1.19148 H -2.00107 1.241 0.5298 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 0.383992 -1.414193 0.512241 2 1 0 0.089674 -1.047437 1.507488 3 1 0 0.272647 -2.498129 0.370066 4 6 0 1.255308 -0.698496 -0.286595 5 1 0 1.843446 -1.222328 -1.057131 6 6 0 1.255024 0.698963 -0.286614 7 1 0 1.842923 1.223016 -1.057184 8 6 0 0.383391 1.414314 0.512215 9 1 0 0.089246 1.047415 1.507469 10 1 0 0.271685 2.498221 0.370109 11 6 0 -1.455946 -0.691725 -0.252100 12 1 0 -2.000626 -1.241788 0.529689 13 1 0 -1.300629 -1.241621 -1.191596 14 6 0 -1.456134 0.691205 -0.252017 15 1 0 -1.301113 1.241244 -1.191484 16 1 0 -2.001065 1.240996 0.529801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100750 0.000000 3 H 1.098876 1.852489 0.000000 4 C 1.381866 2.167763 2.153022 0.000000 5 H 2.151685 3.111844 2.476281 1.101831 0.000000 6 C 2.421218 2.761658 3.408473 1.397459 2.152045 7 H 3.398006 3.847906 4.283658 2.152047 2.445344 8 C 2.828507 2.671527 3.916590 2.421219 3.398012 9 H 2.671492 2.094852 3.728029 2.761625 3.847873 10 H 3.916605 3.728062 4.996350 3.408486 4.283682 11 C 2.119327 2.368886 2.576474 2.711482 3.437383 12 H 2.390906 2.315862 2.602238 3.400381 4.158758 13 H 2.402247 3.042319 2.548097 2.765289 3.147008 14 C 2.898768 2.916892 3.680696 3.047028 3.898339 15 H 3.576815 3.802210 4.347191 3.334172 3.996935 16 H 3.569150 3.250229 4.379080 3.877125 4.833899 6 7 8 9 10 6 C 0.000000 7 H 1.101833 0.000000 8 C 1.381882 2.151707 0.000000 9 H 2.167762 3.111859 1.100757 0.000000 10 H 2.153037 2.476308 1.098875 1.852487 0.000000 11 C 3.047058 3.898324 2.898748 2.916901 3.680708 12 H 3.877128 4.833869 3.569134 3.250241 4.379102 13 H 3.334100 3.996801 3.576714 3.802156 4.347127 14 C 2.711390 3.437280 2.119148 2.368729 2.576375 15 H 2.765266 3.146956 2.402103 3.042206 2.547991 16 H 3.400360 4.158736 2.390811 2.315752 2.602212 11 12 13 14 15 11 C 0.000000 12 H 1.100200 0.000000 13 H 1.099619 1.858176 0.000000 14 C 1.382930 2.154994 2.154717 0.000000 15 H 2.154712 3.101162 2.482865 1.099624 0.000000 16 H 2.154979 2.482784 3.101162 1.100209 1.858159 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 0.383993 -1.414193 0.512241 2 1 0 0.089675 -1.047437 1.507488 3 1 0 0.272648 -2.498129 0.370066 4 6 0 1.255308 -0.698495 -0.286595 5 1 0 1.843447 -1.222327 -1.057131 6 6 0 1.255024 0.698964 -0.286614 7 1 0 1.842922 1.223017 -1.057184 8 6 0 0.383390 1.414314 0.512215 9 1 0 0.089246 1.047415 1.507469 10 1 0 0.271684 2.498221 0.370109 11 6 0 -1.455946 -0.691726 -0.252100 12 1 0 -2.000625 -1.241789 0.529689 13 1 0 -1.300628 -1.241622 -1.191596 14 6 0 -1.456134 0.691204 -0.252017 15 1 0 -1.301114 1.241243 -1.191484 16 1 0 -2.001066 1.240995 0.529801 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765268 3.8581539 2.4540297 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 125.0020952715 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= 9.175474 Diff= 0.484D+01 RMSDP= 0.243D+00. It= 2 PL= 0.536D-01 DiagD=T ESCF= 3.484640 Diff=-0.569D+01 RMSDP= 0.635D-02. It= 3 PL= 0.142D-01 DiagD=F ESCF= 3.087502 Diff=-0.397D+00 RMSDP= 0.294D-02. It= 4 PL= 0.985D-03 DiagD=F ESCF= 3.031124 Diff=-0.564D-01 RMSDP= 0.815D-03. It= 5 PL= 0.549D-03 DiagD=F ESCF= 3.041733 Diff= 0.106D-01 RMSDP= 0.605D-03. 3-point extrapolation. It= 6 PL= 0.333D-03 DiagD=F ESCF= 3.039918 Diff=-0.181D-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= 3.041597 Diff= 0.385D-02 RMSDP= 0.594D-03. It= 9 PL= 0.295D-03 DiagD=F ESCF= 3.039856 Diff=-0.174D-02 RMSDP= 0.122D-02. It= 10 PL= 0.687D-04 DiagD=F ESCF= 3.035130 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= 0.716D-04 RMSDP= 0.634D-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= 0.594D-04. It= 18 PL= 0.156D-04 DiagD=F ESCF= 3.037542 Diff=-0.174D-04 RMSDP= 0.163D-03. It= 19 PL= 0.573D-05 DiagD=F ESCF= 3.037465 Diff=-0.768D-04 RMSDP= 0.555D-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= 0.462D-05. It= 22 PL= 0.139D-05 DiagD=F ESCF= 3.037519 Diff=-0.171D-05 RMSDP= 0.230D-05. It= 23 PL= 0.933D-06 DiagD=F ESCF= 3.037519 Diff=-0.157D-07 RMSDP= 0.173D-05. 3-point extrapolation. It= 24 PL= 0.641D-06 DiagD=F ESCF= 3.037519 Diff=-0.148D-07 RMSDP= 0.441D-05. It= 25 PL= 0.253D-05 DiagD=F ESCF= 3.037519 Diff=-0.686D-08 RMSDP= 0.200D-05. It= 26 PL= 0.759D-06 DiagD=F ESCF= 3.037519 Diff= 0.136D-07 RMSDP= 0.152D-05. It= 27 PL= 0.524D-06 DiagD=F ESCF= 3.037519 Diff=-0.114D-07 RMSDP= 0.406D-05. It= 28 PL= 0.112D-06 DiagD=F ESCF= 3.037518 Diff=-0.481D-07 RMSDP= 0.168D-06. 4-point extrapolation. It= 29 PL= 0.627D-07 DiagD=F ESCF= 3.037519 Diff= 0.330D-07 RMSDP= 0.123D-06. It= 30 PL= 0.305D-07 DiagD=F ESCF= 3.037519 Diff= 0.106D-08 RMSDP= 0.180D-06. It= 31 PL= 0.227D-07 DiagD=F ESCF= 3.037519 Diff=-0.123D-08 RMSDP= 0.532D-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= 6 J= 1 Difference= 7.4390595904D-05 Max difference between analytic and numerical forces: I= 41 Difference= 9.1996927295D-05 Energy= 0.111628935756 NIter= 32. Dipole moment= -0.214627 -0.000018 0.049767 ********************************************************************** 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 -1.17076 -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 0.10687 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 0.22256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169137 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 0.897623 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165088 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878546 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165103 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 0.878543 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169114 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890075 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897623 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212152 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895385 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 0.892003 0.000000 0.000000 0.000000 14 C 0.000000 4.212136 0.000000 0.000000 15 H 0.000000 0.000000 0.892008 0.000000 16 H 0.000000 0.000000 0.000000 0.895393 Mulliken atomic charges: 1 1 C -0.169137 2 H 0.109929 3 H 0.102377 4 C -0.165088 5 H 0.121454 6 C -0.165103 7 H 0.121457 8 C -0.169114 9 H 0.109925 10 H 0.102377 11 C -0.212152 12 H 0.104615 13 H 0.107997 14 C -0.212136 15 H 0.107992 16 H 0.104607 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043169 2 H 0.000000 3 H 0.000000 4 C -0.043634 5 H 0.000000 6 C -0.043646 7 H 0.000000 8 C 0.043189 9 H 0.000000 10 H 0.000000 11 C 0.000460 12 H 0.000000 13 H 0.000000 14 C 0.000462 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.032841 2 H 0.044918 3 H 0.067302 4 C -0.168884 5 H 0.101537 6 C -0.168932 7 H 0.101541 8 C -0.032799 9 H 0.044917 10 H 0.067317 11 C -0.129077 12 H 0.064631 13 H 0.052424 14 C -0.129078 15 H 0.052430 16 H 0.064611 Sum of APT charges= 0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.079380 2 H 0.000000 3 H 0.000000 4 C -0.067347 5 H 0.000000 6 C -0.067392 7 H 0.000000 8 C 0.079435 9 H 0.000000 10 H 0.000000 11 C -0.012022 12 H 0.000000 13 H 0.000000 14 C -0.012037 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00002 Full mass-weighted force constant matrix: Low frequencies --- -955.7142 -6.9737 -6.0493 -1.2957 0.0485 0.2314 Low frequencies --- 1.4122 146.8498 246.7172 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3300408 1.4113729 1.2382548 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 -- -955.7142 146.8496 246.7172 Red. masses -- 6.2236 1.9521 4.8566 Frc consts -- 3.3492 0.0248 0.1742 IR Inten -- 5.6200 0.2705 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 -0.27 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 0.21 -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 -0.19 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 -- 272.2366 389.5926 421.9844 Red. masses -- 2.8217 2.8253 2.0636 Frc consts -- 0.1232 0.2527 0.2165 IR Inten -- 0.4631 0.0435 2.4976 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 -0.01 -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 -0.03 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 -- 505.9509 629.6085 685.2789 Red. masses -- 3.5562 2.0823 1.0990 Frc consts -- 0.5364 0.4863 0.3041 IR Inten -- 0.8550 0.5519 1.2994 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 -0.02 -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 0.03 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 -- 729.2969 816.7871 876.0421 Red. masses -- 1.1442 1.2530 1.0229 Frc consts -- 0.3585 0.4925 0.4625 IR Inten -- 20.3130 0.3716 0.3636 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 0.00 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 0.04 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 -- 916.1126 923.0334 938.3135 Red. masses -- 1.2171 1.1503 1.0718 Frc consts -- 0.6018 0.5774 0.5560 IR Inten -- 2.5547 28.9489 0.9518 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 0.35 -0.20 0.20 -0.24 0.00 -0.09 0.06 0.00 0.02 3 1 0.31 -0.05 0.02 0.38 -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 0.07 -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 0.07 -0.38 -0.05 -0.32 0.01 -0.02 -0.03 8 6 0.03 0.01 0.05 -0.02 -0.01 -0.03 0.00 0.00 -0.01 9 1 0.34 0.20 0.20 -0.24 0.00 -0.09 -0.06 0.00 -0.02 10 1 0.31 0.05 0.02 0.38 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 -0.09 -0.01 -0.05 0.42 -0.03 0.22 13 1 -0.27 0.00 -0.09 -0.09 0.04 -0.04 -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 -0.04 0.49 0.04 0.14 16 1 -0.28 -0.05 -0.13 -0.09 0.01 -0.05 -0.42 -0.03 -0.22 16 17 18 A A A Frequencies -- 984.0352 992.5423 1046.2763 Red. masses -- 1.4585 1.2840 1.0832 Frc consts -- 0.8321 0.7453 0.6986 IR Inten -- 4.6530 2.4613 1.3725 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 -0.27 -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 -0.27 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 -0.05 -0.32 0.06 -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 0.27 0.12 0.11 16 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.05 0.32 0.07 0.17 19 20 21 A A A Frequencies -- 1088.5139 1100.5642 1101.0597 Red. masses -- 1.5747 1.2077 1.3588 Frc consts -- 1.0993 0.8619 0.9706 IR Inten -- 0.1027 35.0395 0.2392 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 0.05 -0.06 0.02 -0.05 0.05 -0.06 0.02 2 1 -0.37 -0.22 0.02 0.35 -0.06 0.11 -0.21 0.18 -0.14 3 1 0.21 0.11 -0.36 0.29 -0.04 0.12 -0.36 0.00 0.02 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 0.04 0.00 0.00 0.14 -0.04 6 6 -0.01 -0.06 0.08 0.00 -0.01 0.03 0.02 0.04 -0.02 7 1 -0.01 -0.21 -0.02 -0.01 -0.06 -0.01 0.00 0.13 0.04 8 6 -0.04 0.09 -0.05 -0.06 -0.01 -0.04 -0.06 -0.06 -0.03 9 1 0.37 -0.22 -0.02 0.32 0.04 0.09 0.27 0.19 0.15 10 1 -0.21 0.11 0.36 0.24 0.04 0.12 0.40 0.00 0.00 11 6 0.04 -0.01 0.01 -0.05 0.01 -0.02 0.07 -0.01 0.02 12 1 -0.12 0.04 -0.06 0.33 -0.10 0.16 -0.25 0.09 -0.12 13 1 -0.20 0.01 -0.04 0.37 -0.11 0.12 -0.28 0.03 -0.07 14 6 -0.04 -0.01 -0.01 -0.04 0.00 -0.02 -0.08 -0.01 -0.03 15 1 0.19 0.01 0.04 0.33 0.10 0.11 0.33 0.05 0.08 16 1 0.12 0.04 0.06 0.29 0.08 0.14 0.30 0.11 0.14 22 23 24 A A A Frequencies -- 1170.4208 1208.2104 1267.8667 Red. masses -- 1.4782 1.1964 1.1693 Frc consts -- 1.1931 1.0290 1.1074 IR Inten -- 0.0805 0.2403 0.4078 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 0.13 -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 -- 1353.5840 1370.7717 1393.0633 Red. masses -- 1.1955 1.2499 1.1028 Frc consts -- 1.2905 1.3837 1.2609 IR Inten -- 0.0217 0.4059 0.7621 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 0.39 -0.09 3 1 0.10 0.03 -0.11 0.08 0.04 -0.22 0.21 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 0.12 -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 0.12 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 0.39 0.10 10 1 0.10 -0.03 -0.11 0.08 -0.04 -0.22 -0.21 0.02 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 0.18 0.13 13 1 0.07 0.39 -0.17 -0.11 -0.26 0.12 0.07 0.17 -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 0.17 0.10 16 1 -0.08 -0.39 0.16 -0.02 0.25 -0.17 0.02 0.18 -0.13 28 29 30 A A A Frequencies -- 1395.4505 1484.1118 1540.7084 Red. masses -- 1.1155 1.8381 3.8018 Frc consts -- 1.2799 2.3854 5.3172 IR Inten -- 0.2633 0.9763 3.6658 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 -0.19 0.04 0.03 0.42 -0.07 0.19 -0.02 0.08 3 1 -0.11 -0.01 0.19 0.20 -0.03 -0.43 0.21 0.00 -0.09 4 6 0.01 0.02 -0.02 0.06 -0.07 -0.05 -0.01 -0.20 0.01 5 1 -0.02 -0.07 0.02 0.09 0.07 -0.12 0.12 0.05 -0.06 6 6 -0.01 0.02 0.02 0.06 0.07 -0.05 -0.01 0.20 0.01 7 1 0.02 -0.07 -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 -0.19 -0.04 0.03 -0.42 -0.07 0.19 0.02 0.08 10 1 0.11 -0.01 -0.19 0.20 0.03 -0.43 0.21 0.00 -0.09 11 6 -0.01 -0.06 0.00 -0.02 -0.05 -0.01 0.06 0.28 0.02 12 1 -0.03 0.35 0.26 0.05 0.04 0.10 -0.08 -0.11 -0.33 13 1 0.16 0.37 -0.21 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 0.21 0.08 -0.04 -0.04 -0.28 0.12 0.18 16 1 0.03 0.35 -0.26 0.05 -0.04 0.10 -0.08 0.11 -0.33 31 32 33 A A A Frequencies -- 1689.6371 1720.5401 3144.4585 Red. masses -- 6.6537 8.8707 1.0978 Frc consts -- 11.1918 15.4717 6.3956 IR Inten -- 3.8787 0.0626 0.0027 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 0.16 3 1 0.04 -0.16 -0.16 -0.08 -0.10 0.03 0.01 0.08 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 0.20 -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 -0.16 10 1 -0.04 -0.16 0.16 -0.08 0.10 0.03 -0.01 0.08 -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 -0.34 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 0.38 16 1 -0.05 -0.03 -0.02 0.13 0.03 -0.14 -0.25 0.26 0.35 34 35 36 A A A Frequencies -- 3149.1497 3150.5663 3173.9945 Red. masses -- 1.0937 1.0912 1.1085 Frc consts -- 6.3903 6.3816 6.5794 IR Inten -- 3.0494 0.8349 7.6527 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 2 1 -0.16 0.18 0.52 -0.14 0.16 0.46 0.00 0.00 0.01 3 1 0.04 0.30 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 -0.25 0.04 -0.03 -0.05 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 0.53 0.14 0.15 -0.45 0.00 0.00 0.01 10 1 0.04 -0.31 0.02 -0.04 0.27 -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 0.03 0.03 -0.04 -0.08 -0.08 0.11 -0.28 -0.30 0.40 13 1 0.00 -0.02 -0.02 -0.02 0.07 0.12 -0.05 0.22 0.33 14 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.03 -0.01 -0.06 15 1 0.00 0.02 -0.02 0.02 0.07 -0.12 -0.05 -0.22 0.33 16 1 0.02 -0.03 -0.03 0.08 -0.08 -0.11 -0.28 0.30 0.40 37 38 39 A A A Frequencies -- 3174.3999 3183.2150 3187.1063 Red. masses -- 1.0852 1.0859 1.0508 Frc consts -- 6.4430 6.4830 6.2886 IR Inten -- 12.2591 42.1694 18.3100 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 0.26 -0.07 0.07 0.22 0.02 -0.02 -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 -0.26 -0.07 -0.07 0.22 0.02 0.02 -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 0.00 0.00 -0.05 -0.05 0.07 -0.19 -0.18 0.29 13 1 0.00 0.01 0.03 0.01 -0.02 -0.04 0.09 -0.28 -0.49 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.02 15 1 0.00 0.01 -0.02 0.01 0.02 -0.04 0.09 0.28 -0.49 16 1 0.00 0.00 0.00 -0.05 0.05 0.07 -0.19 0.18 0.29 40 41 42 A A A Frequencies -- 3195.9441 3198.0065 3198.5500 Red. masses -- 1.0515 1.0550 1.0507 Frc consts -- 6.3281 6.3569 6.3334 IR Inten -- 1.3799 4.4248 41.5590 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 -0.10 -0.24 0.08 -0.12 -0.29 0.07 -0.09 -0.22 3 1 0.05 0.44 0.06 0.06 0.60 0.09 0.04 0.39 0.06 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 -0.10 0.24 0.08 0.13 -0.29 -0.06 -0.09 0.22 10 1 -0.05 0.44 -0.06 0.07 -0.61 0.09 -0.04 0.39 -0.06 11 6 0.01 0.03 0.01 0.00 -0.01 0.00 -0.01 -0.03 0.00 12 1 -0.15 -0.15 0.23 0.04 0.04 -0.06 0.18 0.17 -0.26 13 1 0.06 -0.17 -0.31 -0.01 0.03 0.05 -0.06 0.19 0.33 14 6 -0.01 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.00 15 1 -0.06 -0.17 0.31 -0.01 -0.03 0.05 0.06 0.19 -0.33 16 1 0.15 -0.15 -0.22 0.04 -0.04 -0.06 -0.18 0.17 0.26 ------------------- - 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 -- 412.36837 467.77325 735.41948 X 0.99964 -0.00008 -0.02693 Y 0.00008 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): 4.37653 3.85815 2.45403 1 imaginary frequencies ignored. Zero-point vibrational energy 371802.7 (Joules/Mol) 88.86297 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.28 354.97 391.69 560.54 607.14 (Kelvin) 727.95 905.87 985.96 1049.29 1175.17 1260.43 1318.08 1328.04 1350.02 1415.81 1428.05 1505.36 1566.13 1583.46 1584.18 1683.97 1738.34 1824.18 1947.50 1972.23 2004.30 2007.74 2135.30 2216.73 2431.01 2475.47 4524.17 4530.92 4532.96 4566.66 4567.25 4579.93 4585.53 4598.25 4601.21 4601.99 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= 0.112350 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= 0.223979 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.740 23.889 76.579 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.963 17.928 10.996 Vibration 1 0.617 1.906 2.713 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 0.210266D-51 -51.677231 -118.991222 Total V=0 0.288206D+14 13.459702 30.992110 Vib (Bot) 0.533577D-64 -64.272803 -147.993598 Vib (Bot) 1 0.138204D+01 0.140520 0.323558 Vib (Bot) 2 0.792298D+00 -0.101111 -0.232817 Vib (Bot) 3 0.709091D+00 -0.149298 -0.343772 Vib (Bot) 4 0.460952D+00 -0.336344 -0.774461 Vib (Bot) 5 0.415472D+00 -0.381458 -0.878340 Vib (Bot) 6 0.323120D+00 -0.490636 -1.129730 Vib (V=0) 0.731359D+01 0.864131 1.989735 Vib (V=0) 1 0.196970D+01 0.294401 0.677882 Vib (V=0) 2 0.143688D+01 0.157419 0.362471 Vib (V=0) 3 0.136765D+01 0.135974 0.313091 Vib (V=0) 4 0.118006D+01 0.071903 0.165562 Vib (V=0) 5 0.115009D+01 0.060732 0.139840 Vib (V=0) 6 0.109532D+01 0.039541 0.091047 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134826D+06 5.129774 11.811742 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006613 -0.000008259 0.000000801 2 1 -0.000004135 0.000003433 -0.000002396 3 1 0.000000810 0.000000808 0.000001289 4 6 0.000005548 0.000003932 -0.000002104 5 1 -0.000001471 0.000000410 -0.000002166 6 6 -0.000001526 0.000002235 0.000003082 7 1 -0.000001207 -0.000000524 0.000001248 8 6 0.000008766 -0.000002756 0.000003934 9 1 0.000000460 -0.000000681 -0.000001821 10 1 -0.000001669 -0.000000773 -0.000001765 11 6 0.000012104 -0.000002236 0.000004456 12 1 0.000000652 -0.000002210 0.000001673 13 1 -0.000000497 -0.000000070 -0.000000655 14 6 -0.000013932 0.000007517 -0.000005107 15 1 0.000000519 -0.000001579 -0.000001927 16 1 0.000002189 0.000000755 0.000001459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013932 RMS 0.000004106 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000007( 1) -0.000008( 17) 0.000001( 33) 2 H -0.000004( 2) 0.000003( 18) -0.000002( 34) 3 H 0.000001( 3) 0.000001( 19) 0.000001( 35) 4 C 0.000006( 4) 0.000004( 20) -0.000002( 36) 5 H -0.000001( 5) 0.000000( 21) -0.000002( 37) 6 C -0.000002( 6) 0.000002( 22) 0.000003( 38) 7 H -0.000001( 7) -0.000001( 23) 0.000001( 39) 8 C 0.000009( 8) -0.000003( 24) 0.000004( 40) 9 H 0.000000( 9) -0.000001( 25) -0.000002( 41) 10 H -0.000002( 10) -0.000001( 26) -0.000002( 42) 11 C 0.000012( 11) -0.000002( 27) 0.000004( 43) 12 H 0.000001( 12) -0.000002( 28) 0.000002( 44) 13 H 0.000000( 13) 0.000000( 29) -0.000001( 45) 14 C -0.000014( 14) 0.000008( 30) -0.000005( 46) 15 H 0.000001( 15) -0.000002( 31) -0.000002( 47) 16 H 0.000002( 16) 0.000001( 32) 0.000001( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000013932 RMS 0.000004106 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 --- -0.35465 0.00160 0.00703 0.00978 0.01280 Eigenvalues --- 0.01392 0.02327 0.02439 0.02672 0.03142 Eigenvalues --- 0.03316 0.03540 0.03706 0.04009 0.05433 Eigenvalues --- 0.06451 0.06513 0.07121 0.08943 0.10268 Eigenvalues --- 0.11181 0.12469 0.13678 0.15351 0.15539 Eigenvalues --- 0.16688 0.19386 0.25929 0.29739 0.34687 Eigenvalues --- 0.44192 0.57244 0.59240 0.72307 0.76307 Eigenvalues --- 0.84050 0.85899 0.88511 1.11412 1.18748 Eigenvalues --- 1.39575 1.41838 Eigenvalue 1 out of range, new value = 0.354650 Eigenvector: 1 X1 0.43568 Y1 -0.11415 Z1 0.12852 X2 -0.05400 Y2 0.01399 Z2 -0.05389 X3 0.01548 Y3 -0.02628 Z3 0.00429 X4 -0.02654 Y4 -0.12184 Z4 0.05892 X5 -0.02296 Y5 0.01379 Z5 -0.03404 X6 -0.02657 Y6 0.12188 Z6 0.05890 X7 -0.02290 Y7 -0.01378 Z7 -0.03411 X8 0.43586 Y8 0.11438 Z8 0.12859 X9 -0.05398 Y9 -0.01396 Z9 -0.05389 X10 0.01550 Y10 0.02627 Z10 0.00438 X11 -0.43216 Y11 0.17187 Z11 -0.16957 X12 0.05504 Y12 -0.01844 Z12 0.02400 X13 0.05236 Y13 -0.01598 Z13 0.02393 X14 -0.43222 Y14 -0.17216 Z14 -0.16964 X15 0.05234 Y15 0.01599 Z15 0.02393 X16 0.05501 Y16 0.01846 Z16 0.02394 Angle between quadratic step and forces= 61.00 degrees. Linear search not attempted -- first point. TrRot= 0.000002 0.000000 0.000001 0.000000 -0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.72564 -0.00001 0.00000 -0.00006 -0.00006 0.72558 Y1 -2.67244 -0.00001 0.00000 0.00002 0.00002 -2.67241 Z1 0.96800 0.00000 0.00000 -0.00005 -0.00005 0.96795 X2 0.16946 0.00000 0.00000 -0.00008 -0.00007 0.16938 Y2 -1.97937 0.00000 0.00000 0.00009 0.00009 -1.97928 Z2 2.84874 0.00000 0.00000 -0.00007 -0.00007 2.84867 X3 0.51523 0.00000 0.00000 -0.00003 -0.00003 0.51520 Y3 -4.72078 0.00000 0.00000 0.00002 0.00002 -4.72076 Z3 0.69932 0.00000 0.00000 0.00001 0.00001 0.69934 X4 2.37219 0.00001 0.00000 -0.00001 0.00000 2.37219 Y4 -1.31997 0.00000 0.00000 0.00001 0.00001 -1.31995 Z4 -0.54159 0.00000 0.00000 -0.00003 -0.00003 -0.54161 X5 3.48361 0.00000 0.00000 -0.00007 -0.00007 3.48354 Y5 -2.30987 0.00000 0.00000 0.00003 0.00003 -2.30983 Z5 -1.99769 0.00000 0.00000 -0.00009 -0.00009 -1.99777 X6 2.37165 0.00000 0.00000 0.00003 0.00003 2.37169 Y6 1.32085 0.00000 0.00000 0.00001 0.00001 1.32086 Z6 -0.54162 0.00000 0.00000 0.00004 0.00004 -0.54158 X7 3.48262 0.00000 0.00000 0.00004 0.00005 3.48267 Y7 2.31117 0.00000 0.00000 0.00003 0.00003 2.31120 Z7 -1.99779 0.00000 0.00000 0.00007 0.00007 -1.99772 X8 0.72450 0.00001 0.00000 0.00006 0.00006 0.72457 Y8 2.67267 0.00000 0.00000 0.00000 0.00000 2.67267 Z8 0.96795 0.00000 0.00000 0.00006 0.00006 0.96801 X9 0.16865 0.00000 0.00000 -0.00002 -0.00001 0.16864 Y9 1.97933 0.00000 0.00000 -0.00005 -0.00005 1.97928 Z9 2.84870 0.00000 0.00000 0.00001 0.00001 2.84872 X10 0.51341 0.00000 0.00000 0.00000 0.00000 0.51341 Y10 4.72095 0.00000 0.00000 -0.00001 -0.00001 4.72094 Z10 0.69940 0.00000 0.00000 0.00005 0.00005 0.69945 X11 -2.75134 0.00001 0.00000 0.00008 0.00008 -2.75126 Y11 -1.30717 0.00000 0.00000 -0.00003 -0.00003 -1.30720 Z11 -0.47640 0.00000 0.00000 0.00006 0.00006 -0.47634 X12 -3.78064 0.00000 0.00000 0.00009 0.00010 -3.78054 Y12 -2.34664 0.00000 0.00000 -0.00001 -0.00001 -2.34665 Z12 1.00097 0.00000 0.00000 0.00010 0.00010 1.00107 X13 -2.45783 0.00000 0.00000 -0.00004 -0.00004 -2.45787 Y13 -2.34632 0.00000 0.00000 -0.00005 -0.00005 -2.34638 Z13 -2.25179 0.00000 0.00000 0.00005 0.00005 -2.25174 X14 -2.75169 -0.00001 0.00000 -0.00006 -0.00006 -2.75175 Y14 1.30619 0.00001 0.00000 -0.00002 -0.00002 1.30617 Z14 -0.47624 -0.00001 0.00000 -0.00006 -0.00006 -0.47631 X15 -2.45875 0.00000 0.00000 -0.00002 -0.00001 -2.45876 Y15 2.34561 0.00000 0.00000 -0.00011 -0.00011 2.34550 Z15 -2.25158 0.00000 0.00000 -0.00011 -0.00011 -2.25169 X16 -3.78146 0.00000 0.00000 0.00004 0.00004 -3.78143 Y16 2.34514 0.00000 0.00000 0.00005 0.00005 2.34520 Z16 1.00118 0.00000 0.00000 -0.00005 -0.00006 1.00112 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000109 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-2.603101D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RAM1|ZDO|C6H10|PCUSER|25-Mar-2011|0||# freq ram1 geo m=connectivity||prototype freq calc||0,1|C,0.383992,-1.414193,0.512241 |H,0.089674,-1.047437,1.507488|H,0.272647,-2.498129,0.370066|C,1.25530 8,-0.698496,-0.286595|H,1.843446,-1.222328,-1.057131|C,1.255024,0.6989 63,-0.286614|H,1.842923,1.223016,-1.057184|C,0.383391,1.414314,0.51221 5|H,0.089246,1.047415,1.507469|H,0.271685,2.498221,0.370109|C,-1.45594 6,-0.691725,-0.2521|H,-2.000626,-1.241788,0.529689|H,-1.300629,-1.2416 21,-1.191596|C,-1.456134,0.691205,-0.252017|H,-1.301113,1.241244,-1.19 1484|H,-2.001065,1.240996,0.529801||Version=IA32W-G03RevE.01|State=1-A |HF=0.1116289|RMSD=0.000e+000|RMSF=4.106e-006|ZeroPoint=0.1416122|Ther mal=0.1477906|Dipole=-0.2146274,-0.0000183,0.0497666|DipoleDeriv=-0.00 35434,0.0288428,0.0364647,-0.0097823,-0.043272,-0.0024021,0.0505133,-0 .0547422,-0.0517068,0.0624498,0.0148111,0.0049831,-0.0090893,-0.012494 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Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 25 11:51:08 2011.