Entering Link 1 = C:\G03W\l1.exe PID= 2936. 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 Reports\Year 3\Computational\Module 3\diels alder\freq_ethylene_am1. chk ---------------------------- # 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; ----------------- ethylene am1 freq ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0.66297 0. H 0.92408 1.25651 0. H -0.92406 1.25654 0. C 0. -0.66297 0. H -0.92408 -1.25651 0. H 0.92406 -1.25654 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 0.000000 0.662974 0.000000 2 1 0 0.924083 1.256514 0.000000 3 1 0 -0.924057 1.256541 0.000000 4 6 0 0.000000 -0.662974 0.000000 5 1 0 -0.924083 -1.256514 0.000000 6 1 0 0.924057 -1.256541 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098280 0.000000 3 H 1.098273 1.848140 0.000000 4 C 1.325948 2.130344 2.130357 0.000000 5 H 2.130344 3.119459 2.513055 1.098280 0.000000 6 H 2.130357 2.513055 3.119472 1.098273 1.848140 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H Largest Abelian subgroup C2H 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 0.662974 0.000000 2 1 0 0.924083 1.256514 0.000000 3 1 0 -0.924057 1.256541 0.000000 4 6 0 0.000000 -0.662974 0.000000 5 1 0 -0.924083 -1.256514 0.000000 6 1 0 0.924057 -1.256541 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8122585 29.8798741 24.8269786 Standard basis: VSTO-3G (5D, 7F) There are 5 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of BG symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 5 symmetry adapted basis functions of BU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions, 36 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 19.4021610968 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Simple Huckel Guess. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (AG) (BU) The electronic state of the initial guess is 1-AG. 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: 6 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= 0.689D+00 DiagD=T ESCF= 2.794815 Diff=-0.154D+01 RMSDP= 0.408D+00. It= 2 PL= 0.535D-01 DiagD=T ESCF= 0.856204 Diff=-0.194D+01 RMSDP= 0.995D-02. It= 3 PL= 0.142D-01 DiagD=F ESCF= 0.723552 Diff=-0.133D+00 RMSDP= 0.378D-02. It= 4 PL= 0.549D-03 DiagD=F ESCF= 0.708923 Diff=-0.146D-01 RMSDP= 0.160D-03. It= 5 PL= 0.222D-03 DiagD=F ESCF= 0.712854 Diff= 0.393D-02 RMSDP= 0.609D-04. It= 6 PL= 0.876D-04 DiagD=F ESCF= 0.712850 Diff=-0.382D-05 RMSDP= 0.435D-04. It= 7 PL= 0.699D-05 DiagD=F ESCF= 0.712848 Diff=-0.132D-05 RMSDP= 0.210D-05. It= 8 PL= 0.256D-05 DiagD=F ESCF= 0.712849 Diff= 0.580D-06 RMSDP= 0.643D-06. 4-point extrapolation. It= 9 PL= 0.942D-06 DiagD=F ESCF= 0.712849 Diff=-0.415D-09 RMSDP= 0.359D-06. It= 10 PL= 0.140D-05 DiagD=F ESCF= 0.712849 Diff=-0.449D-09 RMSDP= 0.584D-06. It= 11 PL= 0.858D-06 DiagD=F ESCF= 0.712849 Diff= 0.437D-09 RMSDP= 0.205D-06. It= 12 PL= 0.320D-06 DiagD=F ESCF= 0.712849 Diff=-0.409D-10 RMSDP= 0.117D-06. It= 13 PL= 0.110D-07 DiagD=F ESCF= 0.712849 Diff=-0.101D-10 RMSDP= 0.314D-08. 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. Skip step-back as it is equivalent to step-up. 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. Skip step-back as it is equivalent to step-up. 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. Skip step-back as it is equivalent to step-up. Maximum difference in off-diagonal FC elements: I= 17 J= 10 Difference= 5.4545456281D-05 Max difference between analytic and numerical forces: I= 11 Difference= 1.0523974186D-04 Energy= 0.026197232502 NIter= 14. Dipole moment= 0.000000 0.000000 0.000000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -1.21850 -0.80441 -0.58045 -0.52561 -0.43497 Alpha occ. eigenvalues -- -0.38776 Alpha virt. eigenvalues -- 0.05284 0.14739 0.16157 0.18680 0.20430 Alpha virt. eigenvalues -- 0.21284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.217960 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.891022 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891018 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.217960 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891022 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891018 Mulliken atomic charges: 1 1 C -0.217960 2 H 0.108978 3 H 0.108982 4 C -0.217960 5 H 0.108978 6 H 0.108982 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.174818 2 H 0.087409 3 H 0.087415 4 C -0.174818 5 H 0.087409 6 H 0.087415 Sum of APT charges= 0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000007 2 H 0.000000 3 H 0.000000 4 C 0.000007 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00001 Full mass-weighted force constant matrix: Low frequencies --- -11.1648 -0.0842 -0.0180 -0.0062 9.6688 22.2640 Low frequencies --- 834.0280 874.3140 1056.2656 Diagonal vibrational polarizability: 0.0546022 0.1193229 2.2990117 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 BU AU BG Frequencies -- 834.0280 874.3140 1056.2656 Red. masses -- 1.0495 1.0078 1.5380 Frc consts -- 0.4301 0.4539 1.0110 IR Inten -- 0.6097 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.16 2 1 0.26 -0.43 0.00 0.00 0.00 0.50 0.00 0.00 -0.49 3 1 0.26 0.43 0.00 0.00 0.00 -0.50 0.00 0.00 -0.49 4 6 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 5 1 0.26 -0.43 0.00 0.00 0.00 0.50 0.00 0.00 0.49 6 1 0.26 0.43 0.00 0.00 0.00 -0.50 0.00 0.00 0.49 4 5 6 AU AG AG Frequencies -- 1067.6810 1166.9546 1387.5071 Red. masses -- 1.1607 1.5766 1.0161 Frc consts -- 0.7796 1.2650 1.1525 IR Inten -- 97.3848 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.16 0.00 0.00 0.00 0.02 0.00 2 1 0.00 0.00 0.50 -0.17 0.46 0.00 -0.25 0.43 0.00 3 1 0.00 0.00 0.50 -0.17 -0.46 0.00 0.25 0.43 0.00 4 6 0.00 0.00 -0.08 -0.16 0.00 0.00 0.00 -0.02 0.00 5 1 0.00 0.00 0.50 0.17 -0.46 0.00 0.25 -0.43 0.00 6 1 0.00 0.00 0.50 0.17 0.46 0.00 -0.25 -0.43 0.00 7 8 9 BU AG AG Frequencies -- 1411.9609 1826.8745 3152.6093 Red. masses -- 1.1090 7.1904 1.0961 Frc consts -- 1.3026 14.1391 6.4187 IR Inten -- 1.8603 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 0.53 0.00 -0.06 0.00 0.00 2 1 0.29 -0.40 0.00 0.33 0.05 0.00 0.41 0.28 0.00 3 1 -0.29 -0.40 0.00 -0.33 0.05 0.00 0.41 -0.28 0.00 4 6 0.00 0.07 0.00 0.00 -0.53 0.00 0.06 0.00 0.00 5 1 0.29 -0.40 0.00 -0.33 -0.05 0.00 -0.41 -0.28 0.00 6 1 -0.29 -0.40 0.00 0.33 -0.05 0.00 -0.41 0.28 0.00 10 11 12 BU AG BU Frequencies -- 3185.1487 3209.3152 3216.9735 Red. masses -- 1.1100 1.0587 1.0504 Frc consts -- 6.6348 6.4247 6.4047 IR Inten -- 11.6914 0.0000 36.2298 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 2 1 -0.41 -0.29 0.00 -0.43 -0.26 0.00 0.42 0.26 0.00 3 1 -0.41 0.29 0.00 0.43 -0.26 0.00 -0.43 0.26 0.00 4 6 0.07 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 5 1 -0.41 -0.29 0.00 0.43 0.26 0.00 0.42 0.26 0.00 6 1 -0.41 0.29 0.00 -0.43 0.26 0.00 -0.43 0.26 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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 28.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 12.29285 60.39989 72.69274 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 7.04587 1.43401 1.19151 Rotational constants (GHZ): 146.81226 29.87987 24.82698 Zero-point vibrational energy 133919.7 (Joules/Mol) 32.00759 (Kcal/Mol) Vibrational temperatures: 1199.98 1257.94 1519.73 1536.15 1678.99 (Kelvin) 1996.31 2031.49 2628.46 4535.90 4582.71 4617.48 4628.50 Zero-point correction= 0.051007 (Hartree/Particle) Thermal correction to Energy= 0.054062 Thermal correction to Enthalpy= 0.055006 Thermal correction to Gibbs Free Energy= 0.029469 Sum of electronic and zero-point Energies= 0.077205 Sum of electronic and thermal Energies= 0.080259 Sum of electronic and thermal Enthalpies= 0.081203 Sum of electronic and thermal Free Energies= 0.055666 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 33.924 8.185 53.747 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 17.252 Vibrational 32.147 2.223 0.568 Q Log10(Q) Ln(Q) Total Bot 0.278752D-13 -13.554782 -31.211038 Total V=0 0.807077D+10 9.906915 22.811515 Vib (Bot) 0.363406D-23 -23.439608 -53.971692 Vib (V=0) 0.105218D+01 0.022089 0.050861 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.131494D+04 3.118906 7.181547 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006935 -0.000032347 0.000000000 2 1 -0.000009062 0.000004235 0.000000000 3 1 0.000005197 0.000004518 0.000000000 4 6 -0.000006935 0.000032347 0.000000000 5 1 0.000009061 -0.000004235 0.000000000 6 1 -0.000005197 -0.000004518 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032347 RMS 0.000011747 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000007( 1) -0.000032( 7) 0.000000( 13) 2 H -0.000009( 2) 0.000004( 8) 0.000000( 14) 3 H 0.000005( 3) 0.000005( 9) 0.000000( 15) 4 C -0.000007( 4) 0.000032( 10) 0.000000( 16) 5 H 0.000009( 5) -0.000004( 11) 0.000000( 17) 6 H -0.000005( 6) -0.000005( 12) 0.000000( 18) ------------------------------------------------------------------------ Internal Forces: Max 0.000032347 RMS 0.000011747 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. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.55858 Y1 -0.00001 0.98696 Z1 0.00000 0.00000 0.13256 X2 -0.23737 -0.12664 0.00000 0.26720 Y2 -0.12238 -0.11743 0.00000 0.14399 0.14508 Z2 0.00000 0.00000 -0.04376 0.00000 0.00000 X3 -0.23737 0.12665 0.00000 -0.02982 0.00848 Y3 0.12239 -0.11744 0.00000 -0.00848 0.00714 Z3 0.00000 0.00000 -0.04376 0.00000 0.00000 X4 -0.08200 0.00000 0.00000 -0.00093 -0.03064 Y4 0.00000 -0.68885 0.00000 -0.00945 -0.03162 Z4 0.00000 0.00000 -0.05812 0.00000 0.00000 X5 -0.00093 -0.00945 0.00000 0.00027 0.00056 Y5 -0.03064 -0.03162 0.00000 0.00056 -0.00298 Z5 0.00000 0.00000 0.00654 0.00000 0.00000 X6 -0.00093 0.00945 0.00000 0.00065 -0.00002 Y6 0.03064 -0.03162 0.00000 0.00002 -0.00019 Z6 0.00000 0.00000 0.00654 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.02324 X3 0.00000 0.26720 Y3 0.00000 -0.14400 0.14509 Z3 0.00865 0.00000 0.00000 0.02323 X4 0.00000 -0.00093 0.03064 0.00000 0.55858 Y4 0.00000 0.00945 -0.03162 0.00000 -0.00001 Z4 0.00654 0.00000 0.00000 0.00654 0.00000 X5 0.00000 0.00065 0.00002 0.00000 -0.23737 Y5 0.00000 -0.00002 -0.00019 0.00000 -0.12238 Z5 0.00995 0.00000 0.00000 -0.00461 0.00000 X6 0.00000 0.00027 -0.00056 0.00000 -0.23737 Y6 0.00000 -0.00056 -0.00298 0.00000 0.12239 Z6 -0.00461 0.00000 0.00000 0.00995 0.00000 Y4 Z4 X5 Y5 Z5 Y4 0.98696 Z4 0.00000 0.13256 X5 -0.12664 0.00000 0.26720 Y5 -0.11743 0.00000 0.14399 0.14508 Z5 0.00000 -0.04376 0.00000 0.00000 0.02324 X6 0.12665 0.00000 -0.02982 0.00848 0.00000 Y6 -0.11744 0.00000 -0.00848 0.00714 0.00000 Z6 0.00000 -0.04376 0.00000 0.00000 0.00865 X6 Y6 Z6 X6 0.26720 Y6 -0.14400 0.14509 Z6 0.00000 0.00000 0.02323 Eigenvalues --- 0.02915 0.03172 0.07370 0.09926 0.11918 Eigenvalues --- 0.13821 0.20016 0.34739 0.57495 0.73887 Eigenvalues --- 0.83706 1.70753 Angle between quadratic step and forces= 62.06 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 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 0.00001 0.00000 0.00001 0.00001 0.00001 Y1 1.25284 -0.00003 0.00000 -0.00002 -0.00002 1.25282 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 1.74626 -0.00001 0.00000 -0.00007 -0.00006 1.74620 Y2 2.37447 0.00000 0.00000 0.00008 0.00008 2.37455 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -1.74621 0.00001 0.00000 0.00006 0.00007 -1.74615 Y3 2.37452 0.00000 0.00000 0.00007 0.00007 2.37459 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 Y4 -1.25284 0.00003 0.00000 0.00002 0.00002 -1.25282 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -1.74626 0.00001 0.00000 0.00007 0.00006 -1.74620 Y5 -2.37447 0.00000 0.00000 -0.00008 -0.00008 -2.37455 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 1.74621 -0.00001 0.00000 -0.00006 -0.00007 1.74615 Y6 -2.37452 0.00000 0.00000 -0.00007 -0.00007 -2.37459 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000080 0.001800 YES RMS Displacement 0.000047 0.001200 YES Predicted change in Energy=-2.344472D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RAM1|ZDO|C2H4|PCUSER|23-Mar-2011|0||# freq am1 geom= connectivity||ethylene am1 freq||0,1|C,0.,0.662974,0.|H,0.924083,1.256 514,0.|H,-0.924057,1.256541,0.|C,0.,-0.662974,0.|H,-0.924083,-1.256514 ,0.|H,0.924057,-1.256541,0.||Version=IA32W-G03RevE.01|State=1-AG|HF=0. 0261972|RMSD=0.000e+000|RMSF=1.175e-005|ZeroPoint=0.0510073|Thermal=0. 0540617|Dipole=0.,0.,0.|DipoleDeriv=-0.0977712,0.0000033,0.,0.0000065, -0.1330707,0.,0.,0.,-0.2936116,0.048889,0.068348,0.,0.0196811,0.066546 1,0.,0.,0.,0.146793,0.0488928,-0.0683513,-0.0000008,-0.0196867,0.06655 61,0.,0.,0.,0.1467975,-0.0977712,0.0000033,0.,0.0000065,-0.1330707,0., 0.,0.,-0.2936116,0.048889,0.068348,0.,0.0196811,0.0665461,0.,0.,0.,0.1 46793,0.0488928,-0.0683513,0.0000008,-0.0196867,0.0665561,0.,0.,0.,0.1 467975|PG=C02H [SGH(C2H4)]|NImag=0||0.55857988,-0.00000917,0.98696116, 0.,0.,0.13256049,-0.23736526,-0.12664240,0.00000002,0.26720471,-0.1223 7851,-0.11742507,0.,0.14398803,0.14507602,0.,0.,-0.04375987,-0.0000000 2,0.,0.02323576,-0.23736503,0.12665250,0.00000002,-0.02982334,0.008481 31,-0.00000011,0.26720346,0.12238808,-0.11743555,0.,-0.00848042,0.0071 4244,0.,-0.14399763,0.14508646,0.,0.,-0.04375794,0.,0.,0.00864819,0.00 000010,0.,0.02323441,-0.08199768,0.00000040,0.,-0.00092710,-0.03063668 ,0.,-0.00092598,0.03063592,0.,0.55857988,0.00000040,-0.68885268,0.,-0. 00944639,-0.03162463,0.,0.00944506,-0.03162466,0.,-0.00000917,0.986961 16,0.,0.,-0.05811783,0.00000003,0.,0.00653610,-0.00000003,0.,0.0065354 7,0.,0.,0.13256049,-0.00092710,-0.00944639,-0.00000003,0.00026611,0.00 056318,0.00000004,0.00064545,0.00001754,0.,-0.23736526,-0.12664240,-0. 00000002,0.26720471,-0.03063668,-0.03162463,0.,0.00056318,-0.00298096, 0.,-0.00001753,-0.00018713,0.,-0.12237851,-0.11742507,0.,0.14398803,0. 14507602,0.,0.,0.00653610,-0.00000004,0.,0.00995480,0.00000010,0.,-0.0 0461318,0.,0.,-0.04375987,0.00000002,0.,0.02323576,-0.00092598,0.00944 506,0.00000003,0.00064545,-0.00001753,-0.00000010,0.00026603,-0.000563 31,0.00000008,-0.23736503,0.12665250,-0.00000002,-0.02982334,0.0084813 1,0.00000011,0.26720346,0.03063592,-0.03162466,0.,0.00001754,-0.000187 13,0.,-0.00056331,-0.00298082,0.,0.12238808,-0.11743555,0.,-0.00848042 ,0.00714244,0.,-0.14399763,0.14508646,0.,0.,0.00653547,0.,0.,-0.004613 18,-0.00000008,0.,0.00995482,0.,0.,-0.04375794,0.,0.,0.00864819,-0.000 00010,0.,0.02323441||-0.00000693,0.00003235,0.,0.00000906,-0.00000423, 0.,-0.00000520,-0.00000452,0.,0.00000693,-0.00003235,0.,-0.00000906,0. 00000423,0.,0.00000520,0.00000452,0.|||@ TERENCE, THIS IS STUPID STUFF: YOU EAT YOUR VICTUALS FAST ENOUGH; THERE CAN'T BE MUCH AMISS, 'TIS CLEAR TO SEE THE RATE YOU DRINK YOUR BEER. BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN 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 Wed Mar 23 14:42:54 2011.