Entering Link 1 = C:\G03W\l1.exe PID= 2276. 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 23-Mar-2011 ****************************************** %chk=H:\Lab\New folder (2)\butadiene_freq.chk %mem=250MB %nprocshared=1 Will use up to 1 processors via shared memory. ---------------------------- # freq am1 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=9,12=1,16=1,25=1,30=1/1; 4/5=3,11=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. 1.503 -0.50982 C 0. 0.72474 0.57494 H 0. 2.59835 -0.43808 H 0. 1.10599 -1.53314 H 0. 1.18342 1.58053 C 0. -0.72474 0.57494 C 0. -1.503 -0.50982 H 0. -1.18342 1.58053 H 0. -2.59835 -0.43808 H 0. -1.10599 -1.53314 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 0.000000 1.502996 -0.509824 2 6 0 0.000000 0.724737 0.574940 3 1 0 0.000000 2.598349 -0.438084 4 1 0 0.000000 1.105990 -1.533137 5 1 0 0.000000 1.183419 1.580527 6 6 0 0.000000 -0.724737 0.574940 7 6 0 0.000000 -1.502996 -0.509824 8 1 0 0.000000 -1.183419 1.580527 9 1 0 0.000000 -2.598349 -0.438084 10 1 0 0.000000 -1.105990 -1.533137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335066 0.000000 3 H 1.097700 2.129939 0.000000 4 H 1.097626 2.142275 1.851020 0.000000 5 H 2.114639 1.105258 2.465120 3.114627 0.000000 6 C 2.477803 1.449474 3.474064 2.792051 2.156911 7 C 3.005992 2.477803 4.101972 2.802495 3.403879 8 H 3.403879 2.156911 4.286789 3.864751 2.366838 9 H 4.101972 3.474064 5.196698 3.862806 4.286789 10 H 2.802495 2.792051 3.862806 2.211980 3.864751 6 7 8 9 10 6 C 0.000000 7 C 1.335066 0.000000 8 H 1.105258 2.114639 0.000000 9 H 2.129939 1.097700 2.465120 0.000000 10 H 2.142275 1.097626 3.114627 1.851020 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.502996 -0.509824 2 6 0 0.000000 0.724737 0.574940 3 1 0 0.000000 2.598349 -0.438084 4 1 0 0.000000 1.105990 -1.533137 5 1 0 0.000000 1.183419 1.580527 6 6 0 0.000000 -0.724737 0.574940 7 6 0 0.000000 -1.502996 -0.509824 8 1 0 0.000000 -1.183419 1.580527 9 1 0 0.000000 -2.598349 -0.438084 10 1 0 0.000000 -1.105990 -1.533137 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7802297 5.8957833 4.5927302 Standard basis: VSTO-3G (5D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 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 56.8694639700 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. 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= 5.134640 Diff= 0.798D+00 RMSDP= 0.302D+00. It= 2 PL= 0.537D-01 DiagD=T ESCF= 1.613098 Diff=-0.352D+01 RMSDP= 0.790D-02. It= 3 PL= 0.144D-01 DiagD=F ESCF= 1.353605 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= 1.328016 Diff= 0.915D-02 RMSDP= 0.170D-03. 3-point extrapolation. It= 6 PL= 0.193D-03 DiagD=F ESCF= 1.327948 Diff=-0.682D-04 RMSDP= 0.146D-03. It= 7 PL= 0.106D-02 DiagD=F ESCF= 1.326931 Diff=-0.102D-02 RMSDP= 0.484D-03. It= 8 PL= 0.556D-03 DiagD=F ESCF= 1.328089 Diff= 0.116D-02 RMSDP= 0.231D-03. It= 9 PL= 0.261D-03 DiagD=F ESCF= 1.327965 Diff=-0.124D-03 RMSDP= 0.203D-03. It= 10 PL= 0.176D-04 DiagD=F ESCF= 1.327899 Diff=-0.655D-04 RMSDP= 0.706D-05. It= 11 PL= 0.744D-05 DiagD=F ESCF= 1.327928 Diff= 0.289D-04 RMSDP= 0.330D-05. 3-point extrapolation. It= 12 PL= 0.395D-05 DiagD=F ESCF= 1.327928 Diff=-0.249D-07 RMSDP= 0.327D-05. It= 13 PL= 0.599D-03 DiagD=F ESCF= 1.327749 Diff=-0.179D-03 RMSDP= 0.250D-03. It= 14 PL= 0.305D-03 DiagD=F ESCF= 1.327972 Diff= 0.223D-03 RMSDP= 0.122D-03. It= 15 PL= 0.149D-03 DiagD=F ESCF= 1.327939 Diff=-0.334D-04 RMSDP= 0.117D-03. It= 16 PL= 0.636D-05 DiagD=F ESCF= 1.327918 Diff=-0.205D-04 RMSDP= 0.198D-05. It= 17 PL= 0.235D-05 DiagD=F ESCF= 1.327928 Diff= 0.101D-04 RMSDP= 0.756D-06. It= 18 PL= 0.894D-06 DiagD=F ESCF= 1.327928 Diff=-0.184D-08 RMSDP= 0.529D-06. It= 19 PL= 0.168D-06 DiagD=F ESCF= 1.327928 Diff=-0.631D-09 RMSDP= 0.367D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. Skip step-back as it is equivalent to step-up. 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. Skip step-back as it is equivalent to step-up. 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. Skip step-back as it is equivalent to step-up. 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. Skip step-back as it is equivalent to step-up. 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. Skip step-back as it is equivalent to step-up. 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. Maximum difference in off-diagonal FC elements: I= 21 J= 17 Difference= 7.1234359791D-05 Max difference between analytic and numerical forces: I= 5 Difference= 7.4524187471D-05 Energy= 0.048801423092 NIter= 20. Dipole moment= 0.000000 0.000000 -0.016319 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.32739 -1.12527 -0.88835 -0.70106 -0.61968 Alpha occ. eigenvalues -- -0.55139 -0.51394 -0.44831 -0.44171 -0.43754 Alpha occ. eigenvalues -- -0.34381 Alpha virt. eigenvalues -- 0.01707 0.08501 0.14489 0.14521 0.15732 Alpha virt. eigenvalues -- 0.16930 0.18712 0.18933 0.20811 0.21073 Alpha virt. eigenvalues -- 0.21979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207967 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.136327 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887336 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.888029 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880341 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136327 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 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 C 4.207967 0.000000 0.000000 0.000000 8 H 0.000000 0.880341 0.000000 0.000000 9 H 0.000000 0.000000 0.887336 0.000000 10 H 0.000000 0.000000 0.000000 0.888029 Mulliken atomic charges: 1 1 C -0.207967 2 C -0.136327 3 H 0.112664 4 H 0.111971 5 H 0.119659 6 C -0.136327 7 C -0.207967 8 H 0.119659 9 H 0.112664 10 H 0.111971 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.016668 2 C -0.016668 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.016668 7 C 0.016668 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.194272 2 C -0.085608 3 H 0.104439 4 H 0.082121 5 H 0.093351 6 C -0.085608 7 C -0.194272 8 H 0.093351 9 H 0.104439 10 H 0.082121 Sum of APT charges= 0.00006 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007712 2 C 0.007743 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.007743 7 C -0.007712 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00006 Full mass-weighted force constant matrix: Low frequencies --- -36.9929 -8.0517 -0.0234 -0.0071 0.0654 5.1421 Low frequencies --- 10.0884 312.4312 485.5480 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.3378969 0.2426669 0.2085679 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 A2 A1 B1 Frequencies -- -36.9845 312.4312 485.5479 Red. masses -- 1.4873 2.6022 1.1394 Frc consts -- 0.0012 0.1497 0.1583 IR Inten -- 0.0000 0.0338 7.9334 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.00 0.00 0.24 0.08 0.04 0.00 0.00 2 6 -0.12 0.00 0.00 0.00 0.00 -0.10 -0.07 0.00 0.00 3 1 -0.12 0.00 0.00 0.00 0.22 0.36 0.55 0.00 0.00 4 1 0.47 0.00 0.00 0.00 0.48 -0.02 -0.38 0.00 0.00 5 1 -0.49 0.00 0.00 0.00 -0.12 -0.04 0.22 0.00 0.00 6 6 0.12 0.00 0.00 0.00 0.00 -0.10 -0.07 0.00 0.00 7 6 -0.08 0.00 0.00 0.00 -0.24 0.08 0.04 0.00 0.00 8 1 0.49 0.00 0.00 0.00 0.12 -0.04 0.22 0.00 0.00 9 1 0.12 0.00 0.00 0.00 -0.22 0.36 0.55 0.00 0.00 10 1 -0.47 0.00 0.00 0.00 -0.48 -0.02 -0.38 0.00 0.00 4 5 6 B2 A2 B1 Frequencies -- 587.7059 695.6422 942.7925 Red. masses -- 2.1430 1.3095 1.1496 Frc consts -- 0.4361 0.3733 0.6021 IR Inten -- 0.2946 0.0000 39.9588 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.05 -0.01 0.00 0.00 -0.02 0.00 0.00 2 6 0.00 0.11 0.18 0.12 0.00 0.00 0.08 0.00 0.00 3 1 0.00 -0.06 -0.36 -0.56 0.00 0.00 0.19 0.00 0.00 4 1 0.00 -0.48 0.20 0.39 0.00 0.00 -0.27 0.00 0.00 5 1 0.00 0.02 0.20 0.14 0.00 0.00 -0.62 0.00 0.00 6 6 0.00 0.11 -0.18 -0.12 0.00 0.00 0.08 0.00 0.00 7 6 0.00 -0.07 -0.05 0.01 0.00 0.00 -0.02 0.00 0.00 8 1 0.00 0.02 -0.20 -0.14 0.00 0.00 -0.62 0.00 0.00 9 1 0.00 -0.06 0.36 0.56 0.00 0.00 0.19 0.00 0.00 10 1 0.00 -0.48 -0.20 -0.39 0.00 0.00 -0.27 0.00 0.00 7 8 9 A1 A2 A2 Frequencies -- 958.8611 997.6649 1051.2637 Red. masses -- 1.3900 1.4270 1.3833 Frc consts -- 0.7530 0.8369 0.9007 IR Inten -- 0.0231 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 -0.02 -0.01 0.00 0.00 0.12 0.00 0.00 2 6 0.00 -0.06 0.00 0.14 0.00 0.00 -0.05 0.00 0.00 3 1 0.00 -0.13 0.54 0.02 0.00 0.00 -0.48 0.00 0.00 4 1 0.00 0.36 -0.18 -0.23 0.00 0.00 -0.50 0.00 0.00 5 1 0.00 0.07 -0.06 -0.65 0.00 0.00 0.02 0.00 0.00 6 6 0.00 0.06 0.00 -0.14 0.00 0.00 0.05 0.00 0.00 7 6 0.00 0.12 -0.02 0.01 0.00 0.00 -0.12 0.00 0.00 8 1 0.00 -0.07 -0.06 0.65 0.00 0.00 -0.02 0.00 0.00 9 1 0.00 0.13 0.54 -0.02 0.00 0.00 0.48 0.00 0.00 10 1 0.00 -0.36 -0.18 0.23 0.00 0.00 0.50 0.00 0.00 10 11 12 B1 B2 A1 Frequencies -- 1055.1321 1085.5433 1187.8100 Red. masses -- 1.3388 1.6554 1.4569 Frc consts -- 0.8782 1.1493 1.2111 IR Inten -- 91.9442 2.8781 0.0545 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 0.00 0.00 -0.12 -0.03 0.00 0.04 -0.05 2 6 -0.03 0.00 0.00 0.00 0.08 0.09 0.00 0.10 0.08 3 1 -0.48 0.00 0.00 0.00 -0.13 0.48 0.00 0.05 -0.04 4 1 -0.50 0.00 0.00 0.00 0.35 -0.19 0.00 0.21 -0.11 5 1 -0.02 0.00 0.00 0.00 0.25 0.00 0.00 0.62 -0.17 6 6 -0.03 0.00 0.00 0.00 0.08 -0.09 0.00 -0.10 0.08 7 6 0.12 0.00 0.00 0.00 -0.12 0.03 0.00 -0.04 -0.05 8 1 -0.02 0.00 0.00 0.00 0.25 0.00 0.00 -0.62 -0.17 9 1 -0.48 0.00 0.00 0.00 -0.13 -0.48 0.00 -0.05 -0.04 10 1 -0.50 0.00 0.00 0.00 0.35 0.19 0.00 -0.21 -0.11 13 14 15 B2 A1 B2 Frequencies -- 1289.1697 1357.4779 1401.8447 Red. masses -- 1.1414 1.4169 1.0915 Frc consts -- 1.1177 1.5384 1.2638 IR Inten -- 0.0499 0.0004 0.9395 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 -0.01 -0.07 0.00 -0.02 0.03 2 6 0.00 -0.04 -0.02 0.00 0.09 0.07 0.00 -0.03 0.04 3 1 0.00 0.00 0.04 0.00 0.02 -0.14 0.00 0.02 -0.50 4 1 0.00 -0.17 0.13 0.00 0.37 -0.21 0.00 0.45 -0.16 5 1 0.00 0.60 -0.30 0.00 -0.44 0.31 0.00 0.12 -0.03 6 6 0.00 -0.04 0.02 0.00 -0.09 0.07 0.00 -0.03 -0.04 7 6 0.00 0.00 -0.07 0.00 0.01 -0.07 0.00 -0.02 -0.03 8 1 0.00 0.60 0.30 0.00 0.44 0.31 0.00 0.12 0.03 9 1 0.00 0.00 -0.04 0.00 -0.02 -0.14 0.00 0.02 0.50 10 1 0.00 -0.17 -0.13 0.00 -0.37 -0.21 0.00 0.45 0.16 16 17 18 A1 B2 A1 Frequencies -- 1451.4443 1836.4177 1867.0315 Red. masses -- 1.3881 7.6712 9.5409 Frc consts -- 1.7230 15.2424 19.5948 IR Inten -- 4.1942 0.9023 0.4520 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.08 0.00 -0.22 0.30 0.00 0.22 -0.29 2 6 0.00 -0.10 -0.02 0.00 0.25 -0.33 0.00 -0.42 0.29 3 1 0.00 0.01 -0.52 0.00 -0.20 -0.10 0.00 0.20 0.01 4 1 0.00 0.42 -0.12 0.00 0.16 0.17 0.00 -0.16 -0.16 5 1 0.00 0.09 -0.09 0.00 -0.30 -0.06 0.00 0.01 0.15 6 6 0.00 0.10 -0.02 0.00 0.25 0.33 0.00 0.42 0.29 7 6 0.00 0.04 0.08 0.00 -0.22 -0.30 0.00 -0.22 -0.29 8 1 0.00 -0.09 -0.09 0.00 -0.30 0.06 0.00 -0.01 0.15 9 1 0.00 -0.01 -0.52 0.00 -0.20 0.10 0.00 -0.20 0.01 10 1 0.00 -0.42 -0.12 0.00 0.16 -0.17 0.00 0.16 -0.16 19 20 21 B2 A1 B2 Frequencies -- 3141.2322 3149.3584 3178.4525 Red. masses -- 1.0754 1.0806 1.1034 Frc consts -- 6.2521 6.3147 6.5677 IR Inten -- 0.1742 15.6788 9.2963 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.02 0.02 0.00 -0.05 -0.04 2 6 0.00 0.02 0.05 0.00 -0.02 -0.05 0.00 -0.01 -0.02 3 1 0.00 0.13 0.00 0.00 -0.20 0.00 0.00 0.47 0.01 4 1 0.00 0.06 0.17 0.00 -0.08 -0.22 0.00 0.15 0.44 5 1 0.00 -0.27 -0.61 0.00 0.26 0.57 0.00 0.09 0.21 6 6 0.00 0.02 -0.05 0.00 0.02 -0.05 0.00 -0.01 0.02 7 6 0.00 -0.01 0.01 0.00 -0.02 0.02 0.00 -0.05 0.04 8 1 0.00 -0.27 0.61 0.00 -0.26 0.57 0.00 0.09 -0.21 9 1 0.00 0.13 0.00 0.00 0.20 0.00 0.00 0.47 -0.01 10 1 0.00 0.06 -0.17 0.00 0.08 -0.22 0.00 0.15 -0.44 22 23 24 A1 B2 A1 Frequencies -- 3180.3531 3214.4683 3216.0448 Red. masses -- 1.1040 1.0541 1.0532 Frc consts -- 6.5791 6.4173 6.4183 IR Inten -- 19.3974 41.4193 17.7995 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.04 0.00 -0.03 0.04 0.00 0.03 -0.04 2 6 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.44 -0.01 0.00 0.50 0.04 0.00 -0.51 -0.04 4 1 0.00 -0.15 -0.43 0.00 -0.19 -0.45 0.00 0.19 0.45 5 1 0.00 -0.13 -0.29 0.00 -0.01 -0.03 0.00 0.01 0.02 6 6 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.05 0.04 0.00 -0.03 -0.04 0.00 -0.03 -0.04 8 1 0.00 0.13 -0.29 0.00 -0.01 0.03 0.00 -0.01 0.02 9 1 0.00 0.44 -0.01 0.00 0.50 -0.04 0.00 0.51 -0.04 10 1 0.00 0.15 -0.43 0.00 -0.19 0.45 0.00 -0.19 0.45 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 86.84895 306.10712 392.95607 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.99729 0.28295 0.22042 Rotational constants (GHZ): 20.78023 5.89578 4.59273 1 imaginary frequencies ignored. Zero-point vibrational energy 225159.3 (Joules/Mol) 53.81436 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 449.52 698.59 845.58 1000.87 1356.47 (Kelvin) 1379.59 1435.42 1512.53 1518.10 1561.85 1708.99 1854.83 1953.11 2016.94 2088.30 2642.19 2686.24 4519.53 4531.22 4573.08 4575.81 4624.90 4627.17 Zero-point correction= 0.085759 (Hartree/Particle) Thermal correction to Energy= 0.089779 Thermal correction to Enthalpy= 0.090723 Thermal correction to Gibbs Free Energy= 0.060378 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= 0.109180 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.337 13.700 63.866 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 22.484 Vibrational 54.559 7.739 3.498 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 0.169048D-27 -27.771991 -63.947371 Total V=0 0.472238D+12 11.674161 26.880749 Vib (Bot) 0.591684D-39 -39.227910 -90.325601 Vib (Bot) 1 0.604374D+00 -0.218694 -0.503561 Vib (Bot) 2 0.342806D+00 -0.464951 -1.070590 Vib (Bot) 3 0.257279D+00 -0.589595 -1.357593 Vib (V=0) 0.165288D+01 0.218242 0.502520 Vib (V=0) 1 0.128439D+01 0.108697 0.250284 Vib (V=0) 2 0.110623D+01 0.043846 0.100959 Vib (V=0) 3 0.106231D+01 0.026251 0.060446 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.182939D+05 4.262307 9.814325 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000018877 -0.000004860 2 6 0.000000000 0.000014955 0.000009526 3 1 0.000000000 0.000005513 -0.000000296 4 1 0.000000000 0.000005849 0.000001071 5 1 0.000000000 -0.000003892 -0.000005442 6 6 0.000000000 -0.000014955 0.000009526 7 6 0.000000000 0.000018878 -0.000004860 8 1 0.000000000 0.000003891 -0.000005442 9 1 0.000000000 -0.000005514 -0.000000296 10 1 0.000000000 -0.000005849 0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018878 RMS 0.000007326 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000000( 1) -0.000019( 11) -0.000005( 21) 2 C 0.000000( 2) 0.000015( 12) 0.000010( 22) 3 H 0.000000( 3) 0.000006( 13) 0.000000( 23) 4 H 0.000000( 4) 0.000006( 14) 0.000001( 24) 5 H 0.000000( 5) -0.000004( 15) -0.000005( 25) 6 C 0.000000( 6) -0.000015( 16) 0.000010( 26) 7 C 0.000000( 7) 0.000019( 17) -0.000005( 27) 8 H 0.000000( 8) 0.000004( 18) -0.000005( 28) 9 H 0.000000( 9) -0.000006( 19) 0.000000( 29) 10 H 0.000000( 10) -0.000006( 20) 0.000001( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000018878 RMS 0.000007326 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 0.02961 Eigenvalues --- 0.05568 0.06400 0.06593 0.07925 0.10722 Eigenvalues --- 0.11393 0.14089 0.16980 0.17597 0.26768 Eigenvalues --- 0.29351 0.44055 0.57215 0.70549 0.84062 Eigenvalues --- 0.84740 1.00563 1.64827 1.67591 Eigenvalue 1 out of range, new value = 0.000079 Eigenvector: 1 X1 0.11347 Y1 0.00000 Z1 0.00000 X2 -0.10975 Y2 0.00000 Z2 0.00000 X3 -0.06582 Y3 0.00000 Z3 0.00000 X4 0.49662 Y4 0.00000 Z4 0.00000 X5 -0.47341 Y5 0.00000 Z5 0.00000 X6 0.10975 Y6 0.00000 Z6 0.00000 X7 -0.11347 Y7 0.00000 Z7 0.00000 X8 0.47341 Y8 0.00000 Z8 0.00000 X9 0.06582 Y9 0.00000 Z9 0.00000 X10 -0.49662 Y10 0.00000 Z10 0.00000 Angle between quadratic step and forces= 66.03 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000006 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 2.84025 -0.00002 0.00000 -0.00008 -0.00008 2.84017 Z1 -0.96343 0.00000 0.00000 -0.00002 -0.00001 -0.96344 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.36955 0.00001 0.00000 0.00001 0.00001 1.36957 Z2 1.08648 0.00001 0.00000 0.00005 0.00005 1.08653 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 4.91017 0.00001 0.00000 -0.00005 -0.00005 4.91011 Z3 -0.82786 0.00000 0.00000 -0.00006 -0.00005 -0.82791 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 2.09002 0.00001 0.00000 -0.00003 -0.00003 2.08998 Z4 -2.89721 0.00000 0.00000 -0.00002 -0.00001 -2.89722 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 2.23634 0.00000 0.00000 0.00002 0.00002 2.23636 Z5 2.98676 -0.00001 0.00000 0.00002 0.00002 2.98678 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -1.36955 -0.00001 0.00000 -0.00001 -0.00001 -1.36957 Z6 1.08648 0.00001 0.00000 0.00005 0.00005 1.08653 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -2.84025 0.00002 0.00000 0.00008 0.00008 -2.84017 Z7 -0.96343 0.00000 0.00000 -0.00002 -0.00001 -0.96344 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 -2.23634 0.00000 0.00000 -0.00002 -0.00002 -2.23636 Z8 2.98676 -0.00001 0.00000 0.00002 0.00002 2.98678 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 -4.91017 -0.00001 0.00000 0.00005 0.00005 -4.91011 Z9 -0.82786 0.00000 0.00000 -0.00006 -0.00005 -0.82791 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 -2.09002 -0.00001 0.00000 0.00003 0.00003 -2.08998 Z10 -2.89721 0.00000 0.00000 -0.00002 -0.00001 -2.89722 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000079 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-1.504575D-09 Optimization completed. -- Stationary point found. 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2,0.01855522,0.,0.00014982,-0.00053070,0.,0.36280392,0.,0.00017853,-0. 00002862,0.,-0.00116465,-0.00257468,0.,0.00004580,0.00005573,0.,-0.000 10146,-0.00004780,0.,-0.00061796,0.00005966,0.,-0.03095072,-0.00189688 ,0.,0.02326763,-0.04065472,0.,-0.00069516,-0.00016202,0.,-0.01587224,0 .05093563,0.00007296,0.,0.,-0.00479041,0.,0.,0.00038261,0.,0.,0.000110 91,0.,0.,0.00014407,0.,0.,0.00760910,0.,0.,-0.04402565,0.,0.,0.0091734 6,0.,0.,0.00876066,0.,0.,0.02256414,0.,-0.00080683,-0.00060641,0.,0.00 022228,-0.00000683,0.,0.00011691,0.00010146,0.,-0.00186376,0.00050854, 0.,0.00009140,0.00004585,0.,0.00778362,-0.01892232,0.,-0.07663964,0.09 674828,0.,-0.00128433,-0.00168052,0.,-0.01659482,0.02591081,0.,0.08897 601,0.,-0.00006740,0.00019805,0.,-0.00028609,-0.00014905,0.,-0.0001065 0,-0.00004780,0.,-0.00050854,0.00021946,0.,0.00012289,-0.00002224,0.,0 .00229227,-0.03935805,0.,0.09325317,-0.27878718,0.,-0.00158231,-0.0013 8132,0.,0.00898079,-0.00568555,0.,-0.10209861,0.32501543||0.,0.0000188 8,0.00000486,0.,-0.00001495,-0.00000953,0.,-0.00000551,0.00000030,0.,- 0.00000585,-0.00000107,0.,0.00000389,0.00000544,0.,0.00001495,-0.00000 953,0.,-0.00001888,0.00000486,0.,-0.00000389,0.00000544,0.,0.00000551, 0.00000030,0.,0.00000585,-0.00000107|||@ One man practicing sportsmanship is far better than 50 preaching it. -- Knute K. Rockne Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 23 16:17:32 2011.