Entering Link 1 = C:\G03W\l1.exe PID= 544. 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\Butadiene\Butadiene_AM1_Freq.chk ---------------------------------------- # freq ram1 geom=connectivity pop=(full) ---------------------------------------- 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=3/1; 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 -0.72473 0.57496 0.00011 H -1.18339 1.58055 0.00015 C 0.72473 0.57496 -0.00012 H 1.18339 1.58055 0.00009 C 1.50298 -0.50986 -0.00003 H 2.59834 -0.43805 0.00007 H 1.10597 -1.53316 0.00041 C -1.50298 -0.50986 -0.00008 H -2.59834 -0.43805 -0.00002 H -1.10597 -1.53316 0. 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 -0.724725 0.574964 0.000112 2 1 0 -1.183391 1.580551 0.000148 3 6 0 0.724726 0.574964 -0.000122 4 1 0 1.183391 1.580551 0.000087 5 6 0 1.502981 -0.509855 -0.000031 6 1 0 2.598341 -0.438048 0.000070 7 1 0 1.105973 -1.533159 0.000412 8 6 0 -1.502981 -0.509855 -0.000076 9 1 0 -2.598342 -0.438047 -0.000019 10 1 0 -1.105973 -1.533159 0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105250 0.000000 3 C 1.449451 2.156876 0.000000 4 H 2.156876 2.366781 1.105250 0.000000 5 C 2.477803 3.403879 1.335109 2.114695 0.000000 6 H 3.474042 4.286751 2.129937 2.465122 1.097712 7 H 2.792068 3.864761 2.142320 3.114673 1.097619 8 C 1.335109 2.114695 2.477803 3.403879 3.005962 9 H 2.129937 2.465122 3.474042 4.286752 4.101951 10 H 2.142320 3.114673 2.792068 3.864761 2.802462 6 7 8 9 10 6 H 0.000000 7 H 1.851063 0.000000 8 C 4.101951 2.802462 0.000000 9 H 5.196683 3.862799 1.097712 0.000000 10 H 3.862799 2.211946 1.097619 1.851063 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -0.724725 0.574964 0.000112 2 1 0 -1.183391 1.580551 0.000148 3 6 0 0.724726 0.574964 -0.000122 4 1 0 1.183391 1.580551 0.000087 5 6 0 1.502981 -0.509855 -0.000031 6 1 0 2.598341 -0.438048 0.000070 7 1 0 1.105973 -1.533159 0.000412 8 6 0 -1.502981 -0.509855 -0.000076 9 1 0 -2.598342 -0.438047 -0.000019 10 1 0 -1.105973 -1.533159 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7788058 5.8959054 4.5927348 Standard basis: VSTO-3G (5D, 7F) There are 22 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. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.8691369953 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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) Virtual (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: 11 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= 0.688D+00 DiagD=T ESCF= 5.134735 Diff= 0.798D+00 RMSDP= 0.302D+00. It= 2 PL= 0.537D-01 DiagD=T ESCF= 1.613105 Diff=-0.352D+01 RMSDP= 0.790D-02. It= 3 PL= 0.144D-01 DiagD=F ESCF= 1.353607 Diff=-0.259D+00 RMSDP= 0.344D-02. It= 4 PL= 0.826D-03 DiagD=F ESCF= 1.318868 Diff=-0.347D-01 RMSDP= 0.366D-03. It= 5 PL= 0.402D-03 DiagD=F ESCF= 1.328017 Diff= 0.915D-02 RMSDP= 0.170D-03. 3-point extrapolation. It= 6 PL= 0.193D-03 DiagD=F ESCF= 1.327949 Diff=-0.682D-04 RMSDP= 0.146D-03. It= 7 PL= 0.106D-02 DiagD=F ESCF= 1.326931 Diff=-0.102D-02 RMSDP= 0.485D-03. It= 8 PL= 0.556D-03 DiagD=F ESCF= 1.328090 Diff= 0.116D-02 RMSDP= 0.231D-03. It= 9 PL= 0.261D-03 DiagD=F ESCF= 1.327966 Diff=-0.124D-03 RMSDP= 0.203D-03. It= 10 PL= 0.176D-04 DiagD=F ESCF= 1.327900 Diff=-0.656D-04 RMSDP= 0.707D-05. It= 11 PL= 0.745D-05 DiagD=F ESCF= 1.327929 Diff= 0.289D-04 RMSDP= 0.330D-05. 3-point extrapolation. It= 12 PL= 0.395D-05 DiagD=F ESCF= 1.327929 Diff=-0.249D-07 RMSDP= 0.327D-05. It= 13 PL= 0.614D-03 DiagD=F ESCF= 1.327741 Diff=-0.188D-03 RMSDP= 0.256D-03. It= 14 PL= 0.312D-03 DiagD=F ESCF= 1.327975 Diff= 0.234D-03 RMSDP= 0.125D-03. It= 15 PL= 0.152D-03 DiagD=F ESCF= 1.327940 Diff=-0.351D-04 RMSDP= 0.120D-03. It= 16 PL= 0.651D-05 DiagD=F ESCF= 1.327919 Diff=-0.216D-04 RMSDP= 0.203D-05. It= 17 PL= 0.241D-05 DiagD=F ESCF= 1.327929 Diff= 0.106D-04 RMSDP= 0.775D-06. It= 18 PL= 0.915D-06 DiagD=F ESCF= 1.327929 Diff=-0.193D-08 RMSDP= 0.543D-06. It= 19 PL= 0.174D-06 DiagD=F ESCF= 1.327929 Diff=-0.662D-09 RMSDP= 0.381D-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. Maximum difference in off-diagonal FC elements: I= 28 J= 23 Difference= 7.1568666170D-05 Max difference between analytic and numerical forces: I= 7 Difference= 7.4529343109D-05 Energy= 0.048801451365 NIter= 20. Dipole moment= 0.000000 -0.016320 0.000260 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32738 -1.12524 -0.88836 -0.70106 -0.61967 Alpha occ. eigenvalues -- -0.55139 -0.51393 -0.44832 -0.44170 -0.43755 Alpha occ. eigenvalues -- -0.34380 Alpha virt. eigenvalues -- 0.01706 0.08501 0.14490 0.14521 0.15732 Alpha virt. eigenvalues -- 0.16929 0.18712 0.18933 0.20810 0.21073 Alpha virt. eigenvalues -- 0.21979 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -1.32738 -1.12524 -0.88836 -0.70106 -0.61967 1 1 C 1S 0.52498 -0.33945 -0.30540 0.33781 -0.00035 2 1PX 0.05893 0.20127 -0.23538 -0.16407 -0.30866 3 1PY -0.08935 0.10738 -0.21664 0.11881 0.31314 4 1PZ -0.00003 0.00002 0.00001 0.00002 0.00004 5 2 H 1S 0.15654 -0.12352 -0.17886 0.26021 0.27963 6 3 C 1S 0.52498 0.33945 -0.30540 -0.33781 -0.00035 7 1PX -0.05893 0.20127 0.23538 -0.16407 0.30866 8 1PY -0.08935 -0.10738 -0.21664 -0.11881 0.31314 9 1PZ 0.00004 0.00002 -0.00003 0.00002 0.00000 10 4 H 1S 0.15654 0.12352 -0.17886 -0.26021 0.27963 11 5 C 1S 0.37553 0.49917 0.40400 0.25538 0.04108 12 1PX -0.10069 -0.03106 0.08018 0.13371 0.33814 13 1PY 0.09879 0.10077 -0.10862 -0.30353 0.14854 14 1PZ 0.00001 0.00001 0.00003 0.00007 -0.00002 15 6 H 1S 0.10648 0.18496 0.20783 0.19429 0.25381 16 7 H 1S 0.12720 0.15160 0.21856 0.25330 -0.16115 17 8 C 1S 0.37553 -0.49917 0.40400 -0.25538 0.04108 18 1PX 0.10069 -0.03106 -0.08018 0.13371 -0.33814 19 1PY 0.09879 -0.10077 -0.10862 0.30353 0.14854 20 1PZ 0.00002 -0.00003 0.00001 0.00002 0.00001 21 9 H 1S 0.10648 -0.18496 0.20783 -0.19429 0.25381 22 10 H 1S 0.12720 -0.15160 0.21856 -0.25330 -0.16115 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.55139 -0.51393 -0.44832 -0.44170 -0.43755 1 1 C 1S 0.01825 0.03863 0.07873 0.00000 0.03871 2 1PX -0.30503 0.02131 0.01432 -0.00103 0.38808 3 1PY -0.31061 -0.28347 0.33686 0.00052 -0.14878 4 1PZ -0.00005 -0.00003 -0.00027 0.56655 0.00150 5 2 H 1S -0.11238 -0.18637 0.33034 0.00088 -0.25696 6 3 C 1S 0.01825 -0.03863 -0.07873 -0.00021 0.03871 7 1PX 0.30503 0.02131 0.01432 0.00115 -0.38808 8 1PY -0.31061 0.28347 -0.33686 0.00013 -0.14878 9 1PZ -0.00011 0.00000 -0.00043 0.56655 0.00158 10 4 H 1S -0.11238 0.18637 -0.33034 0.00050 -0.25696 11 5 C 1S -0.02656 -0.03123 0.03493 -0.00003 0.00187 12 1PX -0.14125 0.47218 0.08936 -0.00081 0.30988 13 1PY 0.42611 0.03951 0.38045 0.00008 0.11752 14 1PZ -0.00016 0.00000 -0.00044 0.42311 0.00113 15 6 H 1S -0.10507 0.36239 0.12760 -0.00077 0.30678 16 7 H 1S -0.29026 -0.16170 -0.31745 0.00041 -0.23618 17 8 C 1S -0.02656 0.03123 -0.03493 -0.00006 0.00187 18 1PX 0.14125 0.47218 0.08936 0.00089 -0.30988 19 1PY 0.42611 -0.03951 -0.38045 -0.00057 0.11752 20 1PZ 0.00002 0.00002 -0.00024 0.42311 0.00114 21 9 H 1S -0.10507 -0.36239 -0.12760 -0.00091 0.30678 22 10 H 1S -0.29026 0.16170 0.31745 0.00083 -0.23618 11 12 13 14 15 (A)--O (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- -0.34380 0.01706 0.08501 0.14490 0.14521 1 1 C 1S -0.00003 -0.00006 0.00005 0.21621 -0.15613 2 1PX -0.00003 -0.00008 0.00002 0.38885 0.09664 3 1PY 0.00008 0.00004 -0.00005 -0.11823 -0.28784 4 1PZ -0.42722 -0.42311 0.56346 -0.00012 0.00001 5 2 H 1S 0.00005 0.00002 -0.00001 0.08622 0.43745 6 3 C 1S -0.00005 0.00010 0.00010 -0.21621 -0.15613 7 1PX 0.00005 -0.00005 0.00004 0.38885 -0.09665 8 1PY -0.00008 0.00002 0.00005 0.11823 -0.28784 9 1PZ 0.42722 -0.42311 -0.56346 -0.00004 -0.00012 10 4 H 1S -0.00005 -0.00011 -0.00013 -0.08621 0.43745 11 5 C 1S -0.00004 -0.00008 -0.00012 0.10017 0.03315 12 1PX 0.00000 0.00002 0.00004 0.26573 -0.15722 13 1PY 0.00020 0.00015 0.00013 0.17432 -0.23706 14 1PZ 0.56346 0.56655 0.42722 -0.00003 0.00016 15 6 H 1S 0.00002 0.00005 0.00005 -0.36964 0.14337 16 7 H 1S -0.00003 0.00008 0.00015 0.18158 -0.29916 17 8 C 1S 0.00005 -0.00005 0.00003 -0.10017 0.03315 18 1PX 0.00005 -0.00002 0.00001 0.26573 0.15722 19 1PY 0.00002 -0.00001 -0.00001 -0.17432 -0.23706 20 1PZ -0.56346 0.56655 -0.42722 0.00003 -0.00001 21 9 H 1S -0.00005 0.00000 -0.00001 0.36964 0.14337 22 10 H 1S 0.00002 0.00005 -0.00005 -0.18158 -0.29916 16 17 18 19 20 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.15732 0.16929 0.18712 0.18933 0.20810 1 1 C 1S -0.34141 0.04781 0.27213 -0.00055 -0.32037 2 1PX 0.03864 -0.08162 0.06579 0.03545 0.29146 3 1PY -0.12454 -0.13663 0.10879 -0.32557 0.14454 4 1PZ -0.00001 -0.00003 -0.00008 -0.00003 0.00008 5 2 H 1S 0.39998 0.04533 -0.24073 0.24486 0.18242 6 3 C 1S 0.34141 0.04781 -0.27213 -0.00055 -0.32037 7 1PX 0.03864 0.08162 0.06579 -0.03545 -0.29146 8 1PY 0.12454 -0.13663 -0.10879 -0.32557 0.14454 9 1PZ 0.00018 0.00006 -0.00002 -0.00001 -0.00006 10 4 H 1S -0.39998 0.04533 0.24073 0.24486 0.18242 11 5 C 1S -0.27596 -0.39783 -0.19877 -0.10208 0.15356 12 1PX 0.08606 -0.15125 -0.18125 0.42452 -0.15907 13 1PY 0.05354 0.09479 0.30817 0.08995 0.43327 14 1PZ -0.00017 -0.00013 -0.00011 -0.00003 -0.00006 15 6 H 1S 0.14171 0.42781 0.26477 -0.26893 0.00161 16 7 H 1S 0.31613 0.31174 0.33824 0.24847 0.14709 17 8 C 1S 0.27596 -0.39782 0.19876 -0.10208 0.15356 18 1PX 0.08606 0.15125 -0.18125 -0.42452 0.15907 19 1PY -0.05354 0.09479 -0.30817 0.08995 0.43327 20 1PZ 0.00005 -0.00005 0.00004 -0.00003 0.00003 21 9 H 1S -0.14171 0.42781 -0.26477 -0.26893 0.00161 22 10 H 1S -0.31613 0.31174 -0.33824 0.24847 0.14709 21 22 (A)--V (A)--V EIGENVALUES -- 0.21073 0.21979 1 1 C 1S 0.11749 -0.10864 2 1PX 0.47869 0.21387 3 1PY -0.12231 0.47355 4 1PZ -0.00006 0.00004 5 2 H 1S 0.14387 -0.16465 6 3 C 1S -0.11749 0.10864 7 1PX 0.47869 0.21387 8 1PY 0.12231 -0.47355 9 1PZ -0.00005 -0.00003 10 4 H 1S -0.14386 0.16465 11 5 C 1S -0.04866 -0.23527 12 1PX -0.27533 0.25208 13 1PY -0.22897 -0.26601 14 1PZ 0.00006 0.00005 15 6 H 1S 0.23061 -0.02080 16 7 H 1S -0.19394 0.03178 17 8 C 1S 0.04866 0.23527 18 1PX -0.27533 0.25208 19 1PY 0.22897 0.26601 20 1PZ 0.00003 0.00007 21 9 H 1S -0.23061 0.02080 22 10 H 1S 0.19394 -0.03178 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 1.21546 2 1PX -0.01882 0.93176 3 1PY 0.05395 -0.02604 0.98213 4 1PZ 0.00006 0.00000 -0.00002 1.00699 5 2 H 1S 0.54669 -0.33444 0.73444 0.00004 0.88034 6 3 C 1S 0.26733 0.46836 -0.02307 -0.00008 -0.04786 7 1PX -0.46836 -0.65942 0.02964 0.00010 0.06726 8 1PY -0.02307 -0.02964 0.10424 -0.00001 0.00741 9 1PZ 0.00007 0.00011 -0.00002 0.27692 -0.00001 10 4 H 1S -0.04786 -0.06726 0.00741 0.00001 -0.02695 11 5 C 1S -0.01658 -0.03682 0.00863 0.00001 0.04534 12 1PX 0.02588 0.03464 0.00818 -0.00001 -0.03830 13 1PY -0.01590 -0.04490 0.00619 0.00001 0.05045 14 1PZ 0.00001 0.00004 0.00000 -0.00201 -0.00002 15 6 H 1S 0.05839 0.09004 -0.00973 -0.00001 -0.02846 16 7 H 1S -0.02297 -0.03272 0.00279 -0.00001 0.00304 17 8 C 1S 0.30992 -0.27042 -0.40961 -0.00013 -0.04329 18 1PX 0.29806 -0.10202 -0.37296 -0.00008 -0.04111 19 1PY 0.40516 -0.35039 -0.36068 -0.00013 -0.05708 20 1PZ 0.00014 0.00000 -0.00018 0.96086 -0.00004 21 9 H 1S -0.04919 0.03044 0.05746 0.00003 -0.03775 22 10 H 1S -0.03444 0.04343 0.06170 0.00004 0.11322 6 7 8 9 10 6 3 C 1S 1.21546 7 1PX 0.01882 0.93176 8 1PY 0.05395 0.02604 0.98213 9 1PZ -0.00004 0.00002 -0.00003 1.00699 10 4 H 1S 0.54669 0.33444 0.73444 0.00003 0.88034 11 5 C 1S 0.30992 0.27042 -0.40961 -0.00005 -0.04329 12 1PX -0.29806 -0.10202 0.37296 0.00000 0.04111 13 1PY 0.40516 0.35039 -0.36068 0.00022 -0.05708 14 1PZ -0.00013 0.00001 0.00005 0.96086 0.00006 15 6 H 1S -0.04919 -0.03044 0.05746 0.00003 -0.03775 16 7 H 1S -0.03444 -0.04343 0.06170 0.00004 0.11322 17 8 C 1S -0.01658 0.03682 0.00863 -0.00001 0.04534 18 1PX -0.02588 0.03464 -0.00818 -0.00001 0.03830 19 1PY -0.01590 0.04490 0.00619 -0.00001 0.05045 20 1PZ -0.00001 0.00003 0.00002 -0.00201 0.00004 21 9 H 1S 0.05839 -0.09004 -0.00973 0.00001 -0.02846 22 10 H 1S -0.02297 0.03272 0.00279 -0.00001 0.00304 11 12 13 14 15 11 5 C 1S 1.24644 12 1PX 0.03964 0.99334 13 1PY -0.05388 0.03348 0.97518 14 1PZ -0.00001 -0.00002 0.00003 0.99301 15 6 H 1S 0.54565 0.80884 0.07891 0.00001 0.88734 16 7 H 1S 0.54207 -0.31505 -0.75063 0.00021 -0.09149 17 8 C 1S -0.01989 0.01157 0.00676 0.00003 0.00531 18 1PX -0.01157 0.00580 0.00227 0.00001 0.00217 19 1PY 0.00676 -0.00227 -0.01917 0.00003 -0.01119 20 1PZ 0.00001 0.00000 -0.00008 -0.27692 -0.00001 21 9 H 1S 0.00531 -0.00217 -0.01119 -0.00001 0.00906 22 10 H 1S 0.00478 -0.01281 0.00444 -0.00002 -0.00408 16 17 18 19 20 16 7 H 1S 0.88802 17 8 C 1S 0.00478 1.24644 18 1PX 0.01281 -0.03964 0.99334 19 1PY 0.00444 -0.05388 -0.03348 0.97518 20 1PZ -0.00001 -0.00005 -0.00002 -0.00002 0.99301 21 9 H 1S -0.00408 0.54565 -0.80884 0.07891 0.00004 22 10 H 1S 0.03177 0.54207 0.31505 -0.75063 0.00000 21 22 21 9 H 1S 0.88734 22 10 H 1S -0.09149 0.88802 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.21546 2 1PX 0.00000 0.93176 3 1PY 0.00000 0.00000 0.98213 4 1PZ 0.00000 0.00000 0.00000 1.00699 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.88034 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.21546 7 1PX 0.00000 0.93176 8 1PY 0.00000 0.00000 0.98213 9 1PZ 0.00000 0.00000 0.00000 1.00699 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.88034 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.24644 12 1PX 0.00000 0.99334 13 1PY 0.00000 0.00000 0.97518 14 1PZ 0.00000 0.00000 0.00000 0.99301 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.88734 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.88802 17 8 C 1S 0.00000 1.24644 18 1PX 0.00000 0.00000 0.99334 19 1PY 0.00000 0.00000 0.00000 0.97518 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99301 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.88734 22 10 H 1S 0.00000 0.88802 Gross orbital populations: 1 1 1 C 1S 1.21546 2 1PX 0.93176 3 1PY 0.98213 4 1PZ 1.00699 5 2 H 1S 0.88034 6 3 C 1S 1.21546 7 1PX 0.93176 8 1PY 0.98213 9 1PZ 1.00699 10 4 H 1S 0.88034 11 5 C 1S 1.24644 12 1PX 0.99334 13 1PY 0.97518 14 1PZ 0.99301 15 6 H 1S 0.88734 16 7 H 1S 0.88802 17 8 C 1S 1.24644 18 1PX 0.99334 19 1PY 0.97518 20 1PZ 0.99301 21 9 H 1S 0.88734 22 10 H 1S 0.88802 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136337 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.880338 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.136337 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.880338 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207967 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.887339 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 7 8 9 10 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 H 0.888019 0.000000 0.000000 0.000000 8 C 0.000000 4.207967 0.000000 0.000000 9 H 0.000000 0.000000 0.887339 0.000000 10 H 0.000000 0.000000 0.000000 0.888019 Mulliken atomic charges: 1 1 C -0.136337 2 H 0.119662 3 C -0.136337 4 H 0.119662 5 C -0.207967 6 H 0.112661 7 H 0.111981 8 C -0.207967 9 H 0.112661 10 H 0.111981 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016675 2 H 0.000000 3 C -0.016675 4 H 0.000000 5 C 0.016675 6 H 0.000000 7 H 0.000000 8 C 0.016675 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.085635 2 H 0.093329 3 C -0.085607 4 H 0.093353 5 C -0.194284 6 H 0.104467 7 H 0.082130 8 C -0.194238 9 H 0.104446 10 H 0.082146 Sum of APT charges= 0.00011 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.007694 2 H 0.000000 3 C 0.007746 4 H 0.000000 5 C -0.007687 6 H 0.000000 7 H 0.000000 8 C -0.007646 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00011 Full mass-weighted force constant matrix: Low frequencies --- -36.1423 -6.8559 -1.1146 -0.5812 0.1536 5.0258 Low frequencies --- 13.7624 312.5134 485.5848 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.2427118 0.2085988 4.3378985 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 -- -36.1333 312.5134 485.5848 Red. masses -- 1.4873 2.6023 1.1394 Frc consts -- 0.0011 0.1497 0.1583 IR Inten -- 0.0000 0.0337 7.9315 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 -0.10 0.00 0.00 0.00 0.07 2 1 0.00 0.00 0.49 0.12 -0.04 0.00 0.00 0.00 -0.22 3 6 0.00 0.00 -0.12 0.00 -0.10 0.00 0.00 0.00 0.07 4 1 0.00 0.00 -0.49 -0.12 -0.04 0.00 0.00 0.00 -0.22 5 6 0.00 0.00 0.08 0.24 0.08 0.00 0.00 0.00 -0.04 6 1 0.00 0.00 -0.12 0.22 0.36 0.00 0.00 0.00 -0.55 7 1 0.00 0.00 0.47 0.48 -0.02 0.00 0.00 0.00 0.38 8 6 0.00 0.00 -0.08 -0.24 0.08 0.00 0.00 0.00 -0.04 9 1 0.00 0.00 0.12 -0.22 0.36 0.00 0.00 0.00 -0.55 10 1 0.00 0.00 -0.47 -0.48 -0.02 0.00 0.00 0.00 0.38 4 5 6 A A A Frequencies -- 587.7345 695.6510 942.7711 Red. masses -- 2.1430 1.3094 1.1496 Frc consts -- 0.4361 0.3734 0.6020 IR Inten -- 0.2934 0.0000 39.9720 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.18 0.00 0.00 0.00 -0.12 0.00 0.00 -0.08 2 1 -0.02 0.20 0.00 0.00 0.00 -0.14 0.00 0.00 0.62 3 6 -0.11 -0.18 0.00 0.00 0.00 0.12 0.00 0.00 -0.08 4 1 -0.02 -0.20 0.00 0.00 0.00 0.14 0.00 0.00 0.62 5 6 0.07 -0.05 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 6 1 0.06 0.36 0.00 0.00 0.00 -0.56 0.00 0.00 -0.19 7 1 0.48 -0.20 0.00 0.00 0.00 0.39 0.00 0.00 0.27 8 6 0.07 0.05 0.00 0.00 0.00 0.01 0.00 0.00 0.02 9 1 0.06 -0.36 0.00 0.00 0.00 0.56 0.00 0.00 -0.19 10 1 0.48 0.20 0.00 0.00 0.00 -0.39 0.00 0.00 0.27 7 8 9 A A A Frequencies -- 958.8945 997.6472 1051.2653 Red. masses -- 1.3900 1.4270 1.3834 Frc consts -- 0.7530 0.8368 0.9008 IR Inten -- 0.0230 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 0.05 2 1 -0.07 -0.06 0.00 0.00 0.00 0.65 0.00 0.00 -0.02 3 6 -0.06 0.00 0.00 0.00 0.00 0.14 0.00 0.00 -0.05 4 1 0.07 -0.06 0.00 0.00 0.00 -0.65 0.00 0.00 0.02 5 6 -0.12 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.12 6 1 -0.13 0.54 0.00 0.00 0.00 0.02 0.00 0.00 -0.48 7 1 0.36 -0.18 0.00 0.00 0.00 -0.23 0.00 0.00 -0.50 8 6 0.12 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 -0.12 9 1 0.13 0.54 0.00 0.00 0.00 -0.02 0.00 0.00 0.48 10 1 -0.36 -0.18 0.00 0.00 0.00 0.23 0.00 0.00 0.50 10 11 12 A A A Frequencies -- 1055.1402 1085.5664 1187.8352 Red. masses -- 1.3388 1.6554 1.4567 Frc consts -- 0.8782 1.1494 1.2110 IR Inten -- 91.9414 2.8777 0.0541 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 -0.08 0.09 0.00 0.10 -0.08 0.00 2 1 0.00 0.00 0.02 -0.26 0.00 0.00 0.62 0.17 0.00 3 6 0.00 0.00 0.03 -0.08 -0.09 0.00 -0.10 -0.08 0.00 4 1 0.00 0.00 0.02 -0.26 0.00 0.00 -0.62 0.17 0.00 5 6 0.00 0.00 -0.12 0.12 0.03 0.00 -0.04 0.05 0.00 6 1 0.00 0.00 0.48 0.13 -0.48 0.00 -0.05 0.04 0.00 7 1 0.00 0.00 0.50 -0.35 0.19 0.00 -0.21 0.11 0.00 8 6 0.00 0.00 -0.12 0.12 -0.03 0.00 0.04 0.05 0.00 9 1 0.00 0.00 0.48 0.13 0.48 0.00 0.05 0.04 0.00 10 1 0.00 0.00 0.50 -0.35 -0.19 0.00 0.21 0.11 0.00 13 14 15 A A A Frequencies -- 1289.1547 1357.4801 1401.8380 Red. masses -- 1.1415 1.4169 1.0915 Frc consts -- 1.1177 1.5383 1.2638 IR Inten -- 0.0489 0.0004 0.9418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 -0.09 0.07 0.00 -0.03 -0.04 0.00 2 1 0.60 0.30 0.00 0.44 0.31 0.00 0.12 0.03 0.00 3 6 -0.04 -0.02 0.00 0.09 0.07 0.00 -0.03 0.04 0.00 4 1 0.60 -0.30 0.00 -0.44 0.31 0.00 0.12 -0.03 0.00 5 6 0.00 0.07 0.00 -0.01 -0.07 0.00 -0.02 0.03 0.00 6 1 0.00 0.04 0.00 0.02 -0.14 0.00 0.02 -0.50 0.00 7 1 -0.17 0.13 0.00 0.37 -0.21 0.00 0.45 -0.16 0.00 8 6 0.00 -0.07 0.00 0.01 -0.07 0.00 -0.02 -0.03 0.00 9 1 0.00 -0.04 0.00 -0.02 -0.14 0.00 0.02 0.50 0.00 10 1 -0.17 -0.13 0.00 -0.37 -0.21 0.00 0.45 0.16 0.00 16 17 18 A A A Frequencies -- 1451.4596 1836.2588 1866.8994 Red. masses -- 1.3884 7.6706 9.5418 Frc consts -- 1.7233 15.2387 19.5940 IR Inten -- 4.1938 0.9039 0.4532 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.02 0.00 0.24 0.33 0.00 0.42 0.29 0.00 2 1 -0.09 -0.09 0.00 -0.30 0.06 0.00 -0.01 0.15 0.00 3 6 -0.10 -0.02 0.00 0.24 -0.33 0.00 -0.42 0.29 0.00 4 1 0.09 -0.09 0.00 -0.30 -0.06 0.00 0.01 0.15 0.00 5 6 -0.04 0.08 0.00 -0.22 0.30 0.00 0.22 -0.29 0.00 6 1 0.01 -0.52 0.00 -0.20 -0.10 0.00 0.20 0.01 0.00 7 1 0.42 -0.12 0.00 0.16 0.16 0.00 -0.16 -0.16 0.00 8 6 0.04 0.08 0.00 -0.22 -0.30 0.00 -0.22 -0.29 0.00 9 1 -0.01 -0.52 0.00 -0.20 0.10 0.00 -0.20 0.01 0.00 10 1 -0.42 -0.12 0.00 0.16 -0.16 0.00 0.16 -0.16 0.00 19 20 21 A A A Frequencies -- 3141.2748 3149.3987 3178.4464 Red. masses -- 1.0754 1.0806 1.1034 Frc consts -- 6.2523 6.3149 6.5677 IR Inten -- 0.1784 15.6710 9.3575 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.00 0.02 -0.05 0.00 0.01 -0.02 0.00 2 1 -0.27 0.61 0.00 -0.26 0.57 0.00 -0.09 0.21 0.00 3 6 0.02 0.05 0.00 -0.02 -0.05 0.00 0.01 0.02 0.00 4 1 -0.27 -0.61 0.00 0.26 0.57 0.00 -0.09 -0.21 0.00 5 6 -0.01 -0.01 0.00 0.02 0.02 0.00 0.05 0.04 0.00 6 1 0.13 0.00 0.00 -0.20 0.00 0.00 -0.47 -0.01 0.00 7 1 0.06 0.17 0.00 -0.08 -0.22 0.00 -0.15 -0.44 0.00 8 6 -0.01 0.01 0.00 -0.02 0.02 0.00 0.05 -0.04 0.00 9 1 0.13 0.00 0.00 0.20 0.00 0.00 -0.47 0.01 0.00 10 1 0.06 -0.17 0.00 0.08 -0.22 0.00 -0.15 0.44 0.00 22 23 24 A A A Frequencies -- 3180.3559 3214.4238 3216.0024 Red. masses -- 1.1040 1.0541 1.0532 Frc consts -- 6.5792 6.4170 6.4180 IR Inten -- 19.3684 41.3985 17.8516 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.13 0.29 0.00 -0.01 0.03 0.00 -0.01 0.02 0.00 3 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.13 0.29 0.00 -0.01 -0.03 0.00 0.01 0.02 0.00 5 6 -0.05 -0.04 0.00 -0.03 0.04 0.00 0.03 -0.04 0.00 6 1 0.44 0.01 0.00 0.50 0.04 0.00 -0.51 -0.04 0.00 7 1 0.15 0.43 0.00 -0.19 -0.46 0.00 0.19 0.45 0.00 8 6 0.05 -0.04 0.00 -0.03 -0.04 0.00 -0.03 -0.04 0.00 9 1 -0.44 0.01 0.00 0.50 -0.04 0.00 0.51 -0.04 0.00 10 1 -0.15 0.43 0.00 -0.19 0.46 0.00 -0.19 0.45 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 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 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 86.85491 306.10077 392.95567 X 1.00000 0.00000 0.00001 Y 0.00000 1.00000 -0.00001 Z -0.00001 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99722 0.28296 0.22042 Rotational constants (GHZ): 20.77881 5.89591 4.59273 1 imaginary frequencies ignored. Zero-point vibrational energy 225158.7 (Joules/Mol) 53.81422 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 449.64 698.65 845.62 1000.89 1356.44 (Kelvin) 1379.63 1435.39 1512.53 1518.11 1561.89 1709.03 1854.80 1953.11 2016.93 2088.32 2641.96 2686.05 4519.59 4531.28 4573.07 4575.82 4624.83 4627.10 Zero-point correction= 0.085758 (Hartree/Particle) Thermal correction to Energy= 0.089778 Thermal correction to Enthalpy= 0.090722 Thermal correction to Gibbs Free Energy= 0.059724 Sum of electronic and zero-point Energies= 0.134560 Sum of electronic and thermal Energies= 0.138580 Sum of electronic and thermal Enthalpies= 0.139524 Sum of electronic and thermal Free Energies= 0.108525 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.337 13.700 65.243 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.861 Vibrational 54.559 7.738 3.497 Vibration 1 0.701 1.650 1.349 Vibration 2 0.842 1.282 0.695 Vibration 3 0.945 1.058 0.471 Q Log10(Q) Ln(Q) Total Bot 0.338132D-27 -27.470914 -63.254117 Total V=0 0.944364D+12 11.975139 27.573777 Vib (Bot) 0.591734D-39 -39.227874 -90.325517 Vib (Bot) 1 0.604186D+00 -0.218829 -0.503873 Vib (Bot) 2 0.342769D+00 -0.464998 -1.070697 Vib (Bot) 3 0.257259D+00 -0.589629 -1.357671 Vib (V=0) 0.165265D+01 0.218180 0.502377 Vib (V=0) 1 0.128425D+01 0.108648 0.250171 Vib (V=0) 2 0.110621D+01 0.043838 0.100940 Vib (V=0) 3 0.106230D+01 0.026248 0.060437 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.365887D+05 4.563348 10.507496 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054109 -0.000043477 -0.000041893 2 1 -0.000003021 -0.000005785 0.000005418 3 6 0.000054069 -0.000043533 0.000045037 4 1 0.000003027 -0.000005785 -0.000022037 5 6 -0.000036743 0.000054914 0.000031110 6 1 -0.000002577 -0.000006875 -0.000012300 7 1 0.000005988 0.000001255 -0.000020049 8 6 0.000036777 0.000054898 0.000029628 9 1 0.000002581 -0.000006873 -0.000003273 10 1 -0.000005992 0.000001259 -0.000011641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054914 RMS 0.000029143 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000054( 1) -0.000043( 11) -0.000042( 21) 2 H -0.000003( 2) -0.000006( 12) 0.000005( 22) 3 C 0.000054( 3) -0.000044( 13) 0.000045( 23) 4 H 0.000003( 4) -0.000006( 14) -0.000022( 24) 5 C -0.000037( 5) 0.000055( 15) 0.000031( 25) 6 H -0.000003( 6) -0.000007( 16) -0.000012( 26) 7 H 0.000006( 7) 0.000001( 17) -0.000020( 27) 8 C 0.000037( 8) 0.000055( 18) 0.000030( 28) 9 H 0.000003( 9) -0.000007( 19) -0.000003( 29) 10 H -0.000006( 10) 0.000001( 20) -0.000012( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000054914 RMS 0.000029143 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 --- -0.00008 0.00901 0.01169 0.02336 0.02962 Eigenvalues --- 0.05568 0.06399 0.06593 0.07925 0.10722 Eigenvalues --- 0.11393 0.14090 0.16980 0.17599 0.26769 Eigenvalues --- 0.29352 0.44054 0.57215 0.70551 0.84064 Eigenvalues --- 0.84741 1.00573 1.64799 1.67565 Eigenvalue 1 out of range, new value = 0.000075 Eigenvector: 1 X1 0.00002 Y1 -0.00004 Z1 0.10976 X2 0.00005 Y2 -0.00005 Z2 0.47342 X3 -0.00001 Y3 -0.00002 Z3 -0.10972 X4 -0.00001 Y4 0.00004 Z4 -0.47342 X5 -0.00001 Y5 0.00000 Z5 0.11344 X6 0.00000 Y6 -0.00004 Z6 -0.06586 X7 -0.00001 Y7 0.00015 Z7 0.49665 X8 -0.00001 Y8 0.00001 Z8 -0.11344 X9 0.00000 Y9 0.00001 Z9 0.06572 X10 0.00000 Y10 -0.00001 Z10 -0.49659 Angle between quadratic step and forces= 66.80 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000011 0.000047 0.000000 -0.000012 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.36953 -0.00005 0.00000 -0.00003 -0.00003 -1.36957 Y1 1.08653 -0.00004 0.00000 0.00001 0.00002 1.08654 Z1 0.00021 -0.00004 0.00000 -0.00006 -0.00003 0.00018 X2 -2.23628 0.00000 0.00000 -0.00007 -0.00007 -2.23636 Y2 2.98681 -0.00001 0.00000 -0.00002 -0.00001 2.98680 Z2 0.00028 0.00001 0.00000 0.00023 0.00025 0.00053 X3 1.36953 0.00005 0.00000 0.00003 0.00003 1.36957 Y3 1.08653 -0.00004 0.00000 0.00001 0.00002 1.08654 Z3 -0.00023 0.00005 0.00000 0.00018 0.00024 0.00001 X4 2.23628 0.00000 0.00000 0.00007 0.00007 2.23636 Y4 2.98681 -0.00001 0.00000 -0.00002 -0.00001 2.98680 Z4 0.00017 -0.00002 0.00000 -0.00063 -0.00056 -0.00040 X5 2.84022 -0.00004 0.00000 -0.00005 -0.00005 2.84017 Y5 -0.96349 0.00005 0.00000 0.00005 0.00006 -0.96342 Z5 -0.00006 0.00003 0.00000 0.00030 0.00038 0.00032 X6 4.91015 0.00000 0.00000 -0.00004 -0.00004 4.91011 Y6 -0.82779 -0.00001 0.00000 -0.00012 -0.00011 -0.82790 Z6 0.00013 -0.00001 0.00000 -0.00006 0.00004 0.00017 X7 2.08999 0.00001 0.00000 0.00000 0.00000 2.08998 Y7 -2.89725 0.00000 0.00000 0.00003 0.00004 -2.89721 Z7 0.00078 -0.00002 0.00000 -0.00010 -0.00003 0.00075 X8 -2.84022 0.00004 0.00000 0.00005 0.00005 -2.84017 Y8 -0.96349 0.00005 0.00000 0.00005 0.00006 -0.96342 Z8 -0.00014 0.00003 0.00000 0.00006 0.00007 -0.00007 X9 -4.91015 0.00000 0.00000 0.00004 0.00004 -4.91011 Y9 -0.82779 -0.00001 0.00000 -0.00012 -0.00011 -0.82790 Z9 -0.00004 0.00000 0.00000 0.00011 0.00010 0.00007 X10 -2.08999 -0.00001 0.00000 0.00000 0.00000 -2.08998 Y10 -2.89725 0.00000 0.00000 0.00003 0.00004 -2.89721 Z10 0.00001 -0.00001 0.00000 -0.00048 -0.00046 -0.00045 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000562 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-2.982135D-08 Optimization completed. -- Stationary point found. 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0038228,-0.00000058,0.00000015,0.00011147,-0.00000653,0.00002275,-0.04 402156,-0.00000056,-0.00000041,0.00876011,0.00000767,-0.00001459,0.022 56421||0.00005411,0.00004348,0.00004189,0.00000302,0.00000578,-0.00000 542,-0.00005407,0.00004353,-0.00004504,-0.00000303,0.00000578,0.000022 04,0.00003674,-0.00005491,-0.00003111,0.00000258,0.00000687,0.00001230 ,-0.00000599,-0.00000126,0.00002005,-0.00003678,-0.00005490,-0.0000296 3,-0.00000258,0.00000687,0.00000327,0.00000599,-0.00000126,0.00001164| ||@ TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER, ANNOUNCING THAT HE WAS GOING TO A FAT FARM: "A WAIST IS A TERRIBLE THING TO MIND." Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 10:13:04 2011.