Entering Link 1 = C:\G03W\l1.exe PID= 772. 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 20-Feb-2009 ****************************************** %chk=C:\Documents and Settings\af706\My Documents\Module 3\Diels alder\Reactants \cis-butadiene.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ----------------------------- # freq ram1 geom=connectivity ----------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1/1; 4/5=3,7=1,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/8=1,25=1/16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 C 3 B4 1 A3 2 D2 0 H 5 B5 3 A4 1 D3 0 H 5 B6 3 A5 1 D4 0 C 1 B7 3 A6 5 D5 0 H 8 B8 1 A7 3 D6 0 H 8 B9 1 A8 3 D7 0 Variables: B1 1.10507 B2 1.44989 B3 1.10507 B4 1.29 B5 1.09764 B6 1.09773 B7 1.29 B8 1.09764 B9 1.09773 A1 114.57479 A2 114.57479 A3 125.42581 A4 121.96839 A5 123.03192 A6 125.42581 A7 121.96839 A8 123.03192 D1 -13.06283 D2 166.49377 D3 -179.79421 D4 -0.04032 D5 -13.94963 D6 -179.79421 D7 -0.04032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.1051 calculate D2E/DX2 analytically ! ! B2 1.4499 calculate D2E/DX2 analytically ! ! B3 1.1051 calculate D2E/DX2 analytically ! ! B4 1.29 calculate D2E/DX2 analytically ! ! B5 1.0976 calculate D2E/DX2 analytically ! ! B6 1.0977 calculate D2E/DX2 analytically ! ! B7 1.29 calculate D2E/DX2 analytically ! ! B8 1.0976 calculate D2E/DX2 analytically ! ! B9 1.0977 calculate D2E/DX2 analytically ! ! A1 114.5748 calculate D2E/DX2 analytically ! ! A2 114.5748 calculate D2E/DX2 analytically ! ! A3 125.4258 calculate D2E/DX2 analytically ! ! A4 121.9684 calculate D2E/DX2 analytically ! ! A5 123.0319 calculate D2E/DX2 analytically ! ! A6 125.4258 calculate D2E/DX2 analytically ! ! A7 121.9684 calculate D2E/DX2 analytically ! ! A8 123.0319 calculate D2E/DX2 analytically ! ! D1 -13.0628 calculate D2E/DX2 analytically ! ! D2 166.4938 calculate D2E/DX2 analytically ! ! D3 -179.7942 calculate D2E/DX2 analytically ! ! D4 -0.0403 calculate D2E/DX2 analytically ! ! D5 -13.9496 calculate D2E/DX2 analytically ! ! D6 -179.7942 calculate D2E/DX2 analytically ! ! D7 -0.0403 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ 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 0.000000 0.000000 2 1 0 0.000000 0.000000 1.105071 3 6 0 1.318561 0.000000 -0.602983 4 1 0 2.143643 0.227143 0.096179 5 6 0 1.573501 -0.245504 -1.843480 6 1 0 2.596989 -0.233297 -2.239894 7 1 0 0.794110 -0.484601 -2.578595 8 6 0 -1.117166 0.008135 -0.644960 9 1 0 -2.086025 0.010967 -0.129086 10 1 0 -1.175225 0.016684 -1.741120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105071 0.000000 3 C 1.449893 2.157788 0.000000 4 H 2.157788 2.380055 1.105071 0.000000 5 C 2.436102 3.351138 1.290000 2.076231 0.000000 6 H 3.437426 4.241175 2.090044 2.423791 1.097643 7 H 2.741277 3.799321 2.100698 3.079324 1.097730 8 C 1.290000 2.076231 2.436102 3.351138 2.956429 9 H 2.090044 2.423791 3.437426 4.241175 4.049327 10 H 2.100698 3.079324 2.741277 3.799321 2.763098 6 7 8 9 10 6 H 0.000000 7 H 1.851552 0.000000 8 C 4.049327 2.763098 0.000000 9 H 5.142547 3.813248 1.097643 0.000000 10 H 3.813248 2.197938 1.097730 1.851552 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121991 -0.714609 0.553070 2 1 0 0.312010 -1.148397 1.551520 3 6 0 -0.121991 0.714609 0.553070 4 1 0 -0.312010 1.148397 1.551520 5 6 0 -0.121991 1.473172 -0.490329 6 1 0 -0.311011 2.552395 -0.424221 7 1 0 0.068691 1.096820 -1.503745 8 6 0 0.121991 -1.473172 -0.490329 9 1 0 0.311011 -2.552395 -0.424221 10 1 0 -0.068691 -1.096820 -1.503745 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8820363 6.0400591 4.7532325 Standard basis: VSTO-3G (5D, 7F) There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B 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 57.7077964518 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 (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) 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= 0.681D+00 DiagD=T ESCF= 5.247352 Diff= 0.911D+00 RMSDP= 0.302D+00. It= 2 PL= 0.530D-01 DiagD=T ESCF= 1.775133 Diff=-0.347D+01 RMSDP= 0.780D-02. It= 3 PL= 0.143D-01 DiagD=F ESCF= 1.519809 Diff=-0.255D+00 RMSDP= 0.337D-02. It= 4 PL= 0.839D-03 DiagD=F ESCF= 1.485879 Diff=-0.339D-01 RMSDP= 0.315D-03. It= 5 PL= 0.409D-03 DiagD=F ESCF= 1.494990 Diff= 0.911D-02 RMSDP= 0.140D-03. 3-point extrapolation. It= 6 PL= 0.196D-03 DiagD=F ESCF= 1.494940 Diff=-0.497D-04 RMSDP= 0.118D-03. It= 7 PL= 0.929D-03 DiagD=F ESCF= 1.494394 Diff=-0.546D-03 RMSDP= 0.348D-03. It= 8 PL= 0.490D-03 DiagD=F ESCF= 1.495008 Diff= 0.614D-03 RMSDP= 0.160D-03. It= 9 PL= 0.230D-03 DiagD=F ESCF= 1.494945 Diff=-0.637D-04 RMSDP= 0.137D-03. It= 10 PL= 0.137D-04 DiagD=F ESCF= 1.494913 Diff=-0.319D-04 RMSDP= 0.423D-05. It= 11 PL= 0.585D-05 DiagD=F ESCF= 1.494927 Diff= 0.144D-04 RMSDP= 0.206D-05. It= 12 PL= 0.305D-05 DiagD=F ESCF= 1.494927 Diff=-0.119D-07 RMSDP= 0.216D-05. It= 13 PL= 0.268D-06 DiagD=F ESCF= 1.494927 Diff=-0.866D-08 RMSDP= 0.146D-06. It= 14 PL= 0.110D-06 DiagD=F ESCF= 1.494927 Diff= 0.413D-08 RMSDP= 0.735D-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= 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. Maximum difference in off-diagonal FC elements: I= 15 J= 8 Difference= 8.0388002080D-05 Max difference between analytic and numerical forces: I= 2 Difference= 7.5494905559D-05 Energy= 0.054938634057 NIter= 15. Dipole moment= 0.000000 0.000000 -0.011882 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.35444 -1.14685 -0.88353 -0.69890 -0.62843 Alpha occ. eigenvalues -- -0.55295 -0.52058 -0.45449 -0.44260 -0.43220 Alpha occ. eigenvalues -- -0.35552 Alpha virt. eigenvalues -- 0.02518 0.08856 0.14120 0.14345 0.15902 Alpha virt. eigenvalues -- 0.17104 0.18816 0.19105 0.21139 0.21287 Alpha virt. eigenvalues -- 0.22222 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.134212 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.881985 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.134212 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.881985 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.206116 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.888533 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 0.889155 0.000000 0.000000 0.000000 8 C 0.000000 4.206116 0.000000 0.000000 9 H 0.000000 0.000000 0.888533 0.000000 10 H 0.000000 0.000000 0.000000 0.889155 Mulliken atomic charges: 1 1 C -0.134212 2 H 0.118015 3 C -0.134212 4 H 0.118015 5 C -0.206116 6 H 0.111467 7 H 0.110845 8 C -0.206116 9 H 0.111467 10 H 0.110845 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016197 2 H 0.000000 3 C -0.016197 4 H 0.000000 5 C 0.016197 6 H 0.000000 7 H 0.000000 8 C 0.016197 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.082627 2 H 0.090490 3 C -0.082627 4 H 0.090490 5 C -0.191970 6 H 0.100901 7 H 0.083242 8 C -0.191970 9 H 0.100901 10 H 0.083242 Sum of APT charges= 0.00007 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.007863 2 H 0.000000 3 C 0.007863 4 H 0.000000 5 C -0.007827 6 H 0.000000 7 H 0.000000 8 C -0.007827 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00007 Full mass-weighted force constant matrix: Low frequencies --- -295.3231 -258.0148 -181.7119 -82.8359 -0.0171 -0.0059 Low frequencies --- 0.0376 223.9931 462.3199 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.1344449 0.3520140 0.2725491 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 B Frequencies -- -240.5002 223.4882 458.9883 Red. masses -- 1.6051 2.6086 1.1940 Frc consts -- 0.0547 0.0768 0.1482 IR Inten -- 0.0340 0.0408 7.5505 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.02 -0.02 -0.02 0.01 -0.10 0.07 -0.01 0.03 2 1 0.49 0.10 -0.05 -0.07 0.12 -0.03 -0.22 -0.06 0.06 3 6 -0.13 -0.02 -0.02 0.02 -0.01 -0.10 0.07 -0.01 -0.03 4 1 -0.49 -0.10 -0.05 0.07 -0.12 -0.03 -0.22 -0.06 -0.06 5 6 0.09 0.02 0.02 -0.03 0.23 0.08 -0.04 0.01 -0.01 6 1 -0.10 -0.01 0.00 0.01 0.22 0.37 -0.53 -0.07 0.00 7 1 0.45 0.08 0.06 -0.12 0.46 -0.02 0.35 0.15 0.01 8 6 -0.09 -0.02 0.02 0.03 -0.23 0.08 -0.04 0.01 0.01 9 1 0.10 0.01 0.00 -0.01 -0.22 0.37 -0.53 -0.07 0.00 10 1 -0.45 -0.08 0.06 0.12 -0.46 -0.02 0.35 0.15 -0.01 4 5 6 B A B Frequencies -- 574.2011 692.5011 943.1907 Red. masses -- 2.0885 1.3035 1.1478 Frc consts -- 0.4057 0.3683 0.6016 IR Inten -- 0.6027 0.1962 35.8814 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.11 0.17 -0.11 -0.02 0.00 -0.08 -0.01 0.01 2 1 0.05 -0.01 0.19 -0.09 -0.03 0.00 0.60 0.13 -0.06 3 6 0.00 -0.11 -0.17 0.11 0.02 0.00 -0.08 -0.01 -0.01 4 1 0.05 -0.01 -0.19 0.09 0.03 0.00 0.60 0.13 0.06 5 6 0.00 0.07 -0.05 -0.01 0.01 0.00 0.02 0.00 0.00 6 1 0.15 0.08 0.36 -0.55 -0.08 -0.04 -0.20 -0.04 0.01 7 1 -0.19 0.42 -0.20 0.40 0.10 0.04 0.27 0.07 0.02 8 6 0.00 0.07 0.05 0.01 -0.01 0.00 0.02 0.00 0.00 9 1 0.15 0.08 -0.36 0.55 0.08 -0.04 -0.20 -0.04 -0.01 10 1 -0.19 0.42 0.20 -0.40 -0.10 0.04 0.27 0.07 -0.02 7 8 9 A A A Frequencies -- 962.2451 992.4768 1050.3174 Red. masses -- 1.3637 1.3864 1.3517 Frc consts -- 0.7439 0.8046 0.8786 IR Inten -- 0.0363 0.5604 1.1287 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.00 -0.12 -0.03 0.01 0.04 0.00 0.00 2 1 0.10 -0.06 -0.07 0.64 0.10 -0.07 -0.01 0.00 0.00 3 6 0.02 -0.05 0.00 0.12 0.03 0.01 -0.04 0.00 0.00 4 1 -0.10 0.06 -0.07 -0.64 -0.10 -0.07 0.01 0.00 0.00 5 6 0.02 -0.11 -0.03 -0.02 0.01 0.00 0.12 0.02 0.01 6 1 -0.03 -0.13 0.53 0.05 0.03 -0.06 -0.47 -0.08 -0.07 7 1 -0.07 0.35 -0.18 -0.21 -0.07 -0.01 -0.49 -0.08 -0.06 8 6 -0.02 0.11 -0.03 0.02 -0.01 0.00 -0.12 -0.02 0.01 9 1 0.03 0.13 0.53 -0.05 -0.03 -0.06 0.47 0.08 -0.07 10 1 0.07 -0.35 -0.18 0.21 0.07 -0.01 0.49 0.08 -0.06 10 11 12 B B A Frequencies -- 1052.4113 1077.0034 1191.6380 Red. masses -- 1.3364 1.6295 1.3914 Frc consts -- 0.8721 1.1136 1.1641 IR Inten -- 90.0478 2.9608 0.0249 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.01 -0.08 0.09 -0.03 0.10 -0.06 2 1 0.03 0.00 -0.01 0.09 -0.23 0.00 -0.08 0.63 0.18 3 6 0.03 0.00 0.00 0.01 -0.08 -0.09 0.03 -0.10 -0.06 4 1 0.03 0.00 0.01 0.09 -0.23 0.00 0.08 -0.63 0.18 5 6 -0.12 -0.02 -0.01 -0.02 0.11 0.04 0.00 -0.04 0.04 6 1 0.48 0.08 0.05 0.03 0.12 -0.48 -0.01 -0.06 0.05 7 1 0.49 0.08 0.07 0.03 -0.36 0.19 0.02 -0.20 0.09 8 6 -0.12 -0.02 0.01 -0.02 0.11 -0.04 0.00 0.04 0.04 9 1 0.48 0.08 -0.05 0.03 0.12 0.48 0.01 0.06 0.05 10 1 0.49 0.08 -0.07 0.03 -0.36 -0.19 -0.02 0.20 0.09 13 14 15 B A B Frequencies -- 1291.1272 1361.9707 1401.8804 Red. masses -- 1.1344 1.4711 1.0848 Frc consts -- 1.1142 1.6077 1.2561 IR Inten -- 0.0549 0.0048 1.0713 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.01 0.02 -0.11 0.07 0.00 -0.03 -0.03 2 1 -0.07 0.60 0.29 -0.05 0.41 0.29 -0.02 0.10 0.02 3 6 0.01 -0.04 -0.01 -0.02 0.11 0.07 0.00 -0.03 0.03 4 1 -0.07 0.60 -0.29 0.05 -0.41 0.29 -0.02 0.10 -0.02 5 6 -0.01 0.00 0.06 0.01 -0.01 -0.06 0.00 -0.02 0.03 6 1 0.00 0.00 0.03 0.02 0.02 -0.15 0.05 0.03 -0.50 7 1 0.01 -0.15 0.12 -0.03 0.39 -0.21 -0.06 0.45 -0.16 8 6 -0.01 0.00 -0.06 -0.01 0.01 -0.06 0.00 -0.02 -0.03 9 1 0.00 0.00 -0.03 -0.02 -0.02 -0.15 0.05 0.03 0.50 10 1 0.01 -0.15 -0.12 0.03 -0.39 -0.21 -0.06 0.45 0.16 16 17 18 A B A Frequencies -- 1453.1078 2005.6481 2029.7930 Red. masses -- 1.4228 7.9545 8.8542 Frc consts -- 1.7700 18.8527 21.4933 IR Inten -- 4.1333 0.5328 0.1613 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 -0.01 -0.01 0.25 0.33 -0.02 0.37 0.29 2 1 0.01 -0.09 -0.09 0.06 -0.23 0.10 0.03 -0.02 0.19 3 6 0.02 -0.11 -0.01 -0.01 0.25 -0.33 0.02 -0.37 0.29 4 1 -0.01 0.09 -0.09 0.06 -0.23 -0.10 -0.03 0.02 0.19 5 6 0.00 -0.04 0.07 0.00 -0.23 0.31 0.00 0.22 -0.29 6 1 0.06 0.01 -0.52 0.05 -0.22 -0.07 -0.03 0.21 0.02 7 1 -0.05 0.42 -0.12 -0.05 0.13 0.20 0.04 -0.13 -0.20 8 6 0.00 0.04 0.07 0.00 -0.23 -0.31 0.00 -0.22 -0.29 9 1 -0.06 -0.01 -0.52 0.05 -0.22 0.07 0.03 -0.21 0.02 10 1 0.05 -0.42 -0.12 -0.05 0.13 -0.20 -0.04 0.13 -0.20 19 20 21 B A B Frequencies -- 3146.4738 3153.7551 3183.7273 Red. masses -- 1.0756 1.0808 1.1016 Frc consts -- 6.2741 6.3339 6.5785 IR Inten -- 0.4203 11.9060 9.2381 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.05 -0.01 0.01 -0.05 0.00 0.01 -0.02 2 1 0.11 -0.25 0.59 0.10 -0.24 0.55 0.05 -0.10 0.24 3 6 -0.01 0.02 0.05 0.01 -0.01 -0.05 0.00 0.01 0.02 4 1 0.11 -0.25 -0.59 -0.10 0.24 0.55 0.05 -0.10 -0.24 5 6 0.00 -0.02 -0.02 -0.01 0.02 0.02 -0.01 0.05 0.04 6 1 -0.03 0.16 0.00 0.04 -0.23 0.00 0.08 -0.45 -0.01 7 1 -0.04 0.07 0.20 0.04 -0.08 -0.25 0.08 -0.14 -0.44 8 6 0.00 -0.02 0.02 0.01 -0.02 0.02 -0.01 0.05 -0.04 9 1 -0.03 0.16 0.00 -0.04 0.23 0.00 0.08 -0.45 0.01 10 1 -0.04 0.07 -0.20 -0.04 0.08 -0.25 0.08 -0.14 0.44 22 23 24 A B A Frequencies -- 3186.2913 3222.6068 3223.5697 Red. masses -- 1.1026 1.0587 1.0580 Frc consts -- 6.5952 6.4779 6.4772 IR Inten -- 21.2441 33.1487 14.3002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.06 -0.14 0.32 0.00 0.01 -0.03 0.00 0.00 0.00 3 6 0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.06 0.14 0.32 0.00 0.01 0.03 0.00 0.00 0.00 5 6 0.01 -0.04 -0.03 0.00 0.03 -0.04 0.00 -0.03 0.04 6 1 -0.07 0.40 0.00 0.09 -0.50 -0.04 -0.09 0.51 0.04 7 1 -0.08 0.13 0.42 -0.08 0.17 0.44 0.08 -0.17 -0.43 8 6 -0.01 0.04 -0.03 0.00 0.03 0.04 0.00 0.03 0.04 9 1 0.07 -0.40 0.00 0.09 -0.50 0.04 0.09 -0.51 0.04 10 1 0.08 -0.13 0.42 -0.08 0.17 -0.44 -0.08 0.17 -0.43 ------------------- - 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 -- 82.47593 298.79529 379.68713 X -0.10360 0.00000 0.99462 Y 0.99462 0.00000 0.10360 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.05017 0.28988 0.22812 Rotational constants (GHZ): 21.88204 6.04006 4.75323 1 imaginary frequencies ignored. Zero-point vibrational energy 226563.2 (Joules/Mol) 54.14991 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 321.55 660.38 826.15 996.35 1357.04 (Kelvin) 1384.45 1427.95 1511.17 1514.18 1549.57 1714.50 1857.64 1959.57 2016.99 2090.70 2885.68 2920.42 4527.07 4537.54 4580.67 4584.36 4636.61 4637.99 Zero-point correction= 0.086293 (Hartree/Particle) Thermal correction to Energy= 0.090464 Thermal correction to Enthalpy= 0.091408 Thermal correction to Gibbs Free Energy= 0.060790 Sum of electronic and zero-point Energies= 0.141232 Sum of electronic and thermal Energies= 0.145402 Sum of electronic and thermal Enthalpies= 0.146346 Sum of electronic and thermal Free Energies= 0.115729 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.767 13.936 64.440 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 22.374 Vibrational 54.989 7.975 4.181 Vibration 1 0.649 1.805 1.931 Vibration 2 0.817 1.341 0.769 Vibration 3 0.931 1.087 0.496 Q Log10(Q) Ln(Q) Total Bot 0.109249D-27 -27.961583 -64.383925 Total V=0 0.537688D+12 11.730530 27.010543 Vib (Bot) 0.404040D-39 -39.393575 -90.707059 Vib (Bot) 1 0.883772D+00 -0.053660 -0.123556 Vib (Bot) 2 0.370882D+00 -0.430765 -0.991873 Vib (Bot) 3 0.266921D+00 -0.573618 -1.320803 Vib (V=0) 0.198856D+01 0.298538 0.687410 Vib (V=0) 1 0.151541D+01 0.180529 0.415684 Vib (V=0) 2 0.112254D+01 0.050201 0.115592 Vib (V=0) 3 0.106679D+01 0.028077 0.064651 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.173133D+05 4.238380 9.759230 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.053260532 0.000083680 0.038377789 2 1 0.001960220 -0.000108466 0.002431981 3 6 -0.006413391 0.012813238 0.064064305 4 1 0.000514675 0.000789799 0.002979947 5 6 0.014792685 -0.013028482 -0.065675653 6 1 0.001365222 -0.000454426 -0.002779993 7 1 0.000002735 -0.000736773 -0.003203789 8 6 -0.060002136 0.000582417 -0.033185252 9 1 -0.003017432 -0.000000423 -0.000832946 10 1 -0.002463109 0.000059437 -0.002176389 ------------------------------------------------------------------- Cartesian Forces: Max 0.065675653 RMS 0.024551683 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.002432( 1) 3 C 1 0.011252( 2) 2 -0.004094( 10) 4 H 3 0.002432( 3) 1 -0.004093( 11) 2 -0.000206( 18) 0 5 C 3 0.074810( 4) 1 0.003794( 12) 2 0.000000( 19) 0 6 H 5 0.002272( 5) 3 0.004466( 13) 1 -0.000033( 20) 0 7 H 5 0.002304( 6) 3 0.004864( 14) 1 -0.000062( 21) 0 8 C 1 0.074810( 7) 3 0.003794( 15) 5 -0.000405( 22) 0 9 H 8 0.002272( 8) 1 0.004466( 16) 3 -0.000033( 23) 0 10 H 8 0.002304( 9) 1 0.004864( 17) 3 -0.000062( 24) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.074809547 RMS 0.021891814 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 --- -0.00018 0.02758 0.02929 0.09024 0.09510 Eigenvalues --- 0.10846 0.11920 0.12418 0.15828 0.18309 Eigenvalues --- 0.28671 0.29456 0.29920 0.31947 0.33752 Eigenvalues --- 0.35594 0.35616 0.38308 0.38451 0.40968 Eigenvalues --- 0.42188 0.67679 0.99057 1.01522 Eigenvalue 1 out of range, new value = 0.000178 Eigenvector: 1 B1 0.00165 B2 -0.00316 B3 0.00163 B4 0.00076 B5 0.00070 B6 -0.00105 B7 0.00077 B8 0.00069 B9 -0.00103 A1 -0.00497 A2 -0.00505 A3 0.01940 A4 -0.00477 A5 0.00989 A6 0.01952 A7 -0.00476 A8 0.00987 D1 0.56061 D2 0.57603 D3 -0.00764 D4 -0.00011 D5 0.59388 D6 -0.00872 D7 -0.00138 Angle between quadratic step and forces= 55.21 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.08828 0.00243 0.00000 0.00002 0.00002 2.08830 B2 2.73990 0.01125 0.00000 0.00149 0.00149 2.74139 B3 2.08828 0.00243 0.00000 0.00002 0.00002 2.08830 B4 2.43775 0.07481 0.00000 0.07704 0.07704 2.51479 B5 2.07424 0.00227 0.00000 0.00021 0.00021 2.07445 B6 2.07441 0.00230 0.00000 0.00050 0.00050 2.07491 B7 2.43775 0.07481 0.00000 0.07704 0.07704 2.51479 B8 2.07424 0.00227 0.00000 0.00021 0.00021 2.07446 B9 2.07441 0.00230 0.00000 0.00049 0.00049 2.07490 A1 1.99971 -0.00409 0.00000 -0.00043 -0.00043 1.99928 A2 1.99971 -0.00409 0.00000 -0.00041 -0.00041 1.99929 A3 2.18909 0.00379 0.00000 -0.00305 -0.00305 2.18604 A4 2.12875 0.00447 0.00000 0.00178 0.00178 2.13053 A5 2.14731 0.00486 0.00000 -0.00090 -0.00090 2.14641 A6 2.18909 0.00379 0.00000 -0.00307 -0.00307 2.18602 A7 2.12875 0.00447 0.00000 0.00178 0.00178 2.13053 A8 2.14731 0.00486 0.00000 -0.00090 -0.00090 2.14641 D1 -0.22799 -0.00021 0.00000 -0.08692 -0.08692 -0.31491 D2 2.90586 0.00000 0.00000 -0.08915 -0.08915 2.81671 D3 -3.13800 -0.00003 0.00000 0.00114 0.00114 -3.13686 D4 -0.00070 -0.00006 0.00000 0.00009 0.00009 -0.00061 D5 -0.24347 -0.00040 0.00000 -0.09201 -0.09201 -0.33548 D6 -3.13800 -0.00003 0.00000 0.00143 0.00143 -3.13657 D7 -0.00070 -0.00006 0.00000 0.00045 0.00045 -0.00026 Item Value Threshold Converged? Maximum Force 0.074810 0.000450 NO RMS Force 0.021892 0.000300 NO Maximum Displacement 0.092013 0.001800 NO RMS Displacement 0.038662 0.001200 NO Predicted change in Energy=-5.799057D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RAM1|ZDO|C4H6|PCUSER|20-Feb-2009|1||# freq ram1 geom =connectivity||Title Card Required||0,1|C|H,1,B1|C,1,B2,2,A1|H,3,B3,1, A2,2,D1,0|C,3,B4,1,A3,2,D2,0|H,5,B5,3,A4,1,D3,0|H,5,B6,3,A5,1,D4,0|C,1 ,B7,3,A6,5,D5,0|H,8,B8,1,A7,3,D6,0|H,8,B9,1,A8,3,D7,0||B1=1.10507075|B 2=1.44989308|B3=1.10507075|B4=1.29|B5=1.09764296|B6=1.09773023|B7=1.29 |B8=1.09764296|B9=1.09773023|A1=114.57478956|A2=114.57478956|A3=125.42 581247|A4=121.96838548|A5=123.03191887|A6=125.42581247|A7=121.96838548 |A8=123.03191887|D1=-13.06283074|D2=166.49376879|D3=-179.79420974|D4=- 0.04032198|D5=-13.94963168|D6=-179.79420974|D7=-0.04032198||Version=IA 32W-G03RevE.01|State=1-A|HF=0.0549386|RMSD=0.000e+000|RMSF=2.455e-002| 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 20 13:29:53 2009.