Entering Link 1 = C:\G03W\l1.exe PID= 2096. 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 24-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bc608\Year 3 Labs\Computational Labs\Module 3\Exercise 1\Diels Alder\Starting materials\ETHYLENE_B3LYP_FREQ.chk ---------------------------------------- # freq rb3lyp/6-31g(d) geom=connectivity ---------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0.66535 H 0. 0.92285 1.2403 H 0. -0.92285 1.2403 C 0. 0. -0.66535 H 0. -0.92285 -1.2403 H 0. 0.92285 -1.2403 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 0.000000 0.665354 2 1 0 0.000000 0.922850 1.240302 3 1 0 0.000000 -0.922850 1.240302 4 6 0 0.000000 0.000000 -0.665354 5 1 0 0.000000 -0.922850 -1.240302 6 1 0 0.000000 0.922850 -1.240302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087298 0.000000 3 H 1.087298 1.845700 0.000000 4 C 1.330709 2.117351 2.117351 0.000000 5 H 2.117351 3.091925 2.480603 1.087298 0.000000 6 H 2.117351 2.480603 3.091925 1.087298 1.845700 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.665354 2 1 0 0.000000 0.922850 1.240302 3 1 0 0.000000 -0.922850 1.240302 4 6 0 0.000000 0.000000 -0.665354 5 1 0 0.000000 -0.922850 -1.240302 6 1 0 0.000000 0.922850 -1.240302 --------------------------------------------------------------------- Rotational constants (GHZ): 147.2006715 30.0351419 24.9452578 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3370741507 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 10 1 3 5 1 10 5 3 NBsUse= 38 1.00D-06 NBFU= 10 1 3 5 1 10 5 3 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (AG) (B1U) (B3G) (B1U) (AG) (B3U) (B2U) (B2G) (B1U) (AG) (B2U) (B3G) (B1U) (AG) (B1U) (B3G) (B3U) (B1G) (AU) (AG) (B2U) (AG) (B1U) (B2G) (B1U) (B3G) (AG) (B1U) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 2021122. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -78.5874574536 A.U. after 9 cycles Convg = 0.3977D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 38 NOA= 8 NOB= 8 NVA= 30 NVB= 30 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1095455. There are 9 degrees of freedom in the 1st order CPHF. 9 vectors were produced by pass 0. AX will form 9 AO Fock derivatives at one time. 9 vectors were produced by pass 1. 9 vectors were produced by pass 2. 9 vectors were produced by pass 3. 9 vectors were produced by pass 4. 7 vectors were produced by pass 5. 2 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 9.10D-16 Conv= 1.00D-12. Inverted reduced A of dimension 55 with in-core refinement. Isotropic polarizability for W= 0.000000 19.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B3U) (B2U) (B2G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B1U) (B3G) (B3U) (B1G) (AU) (AG) (B2U) (AG) (B1U) (B2G) (B3G) (B1U) (AG) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18424 -10.18335 -0.75478 -0.57750 -0.46454 Alpha occ. eigenvalues -- -0.41669 -0.35310 -0.26667 Alpha virt. eigenvalues -- 0.01881 0.12256 0.14023 0.15756 0.24412 Alpha virt. eigenvalues -- 0.33263 0.48036 0.54844 0.56812 0.63728 Alpha virt. eigenvalues -- 0.65547 0.69906 0.84752 0.87228 0.93210 Alpha virt. eigenvalues -- 0.94147 1.10576 1.21452 1.46273 1.54514 Alpha virt. eigenvalues -- 1.83302 1.89013 1.98849 2.08811 2.28491 Alpha virt. eigenvalues -- 2.38639 2.70331 2.70552 4.09706 4.24638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.913940 0.377544 0.377544 0.687343 -0.035439 -0.035439 2 H 0.377544 0.562429 -0.043701 -0.035439 0.005142 -0.008721 3 H 0.377544 -0.043701 0.562429 -0.035439 -0.008721 0.005142 4 C 0.687343 -0.035439 -0.035439 4.913940 0.377544 0.377544 5 H -0.035439 0.005142 -0.008721 0.377544 0.562429 -0.043701 6 H -0.035439 -0.008721 0.005142 0.377544 -0.043701 0.562429 Mulliken atomic charges: 1 1 C -0.285492 2 H 0.142746 3 H 0.142746 4 C -0.285492 5 H 0.142746 6 H 0.142746 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 -0.040934 2 H 0.020467 3 H 0.020467 4 C -0.040934 5 H 0.020467 6 H 0.020467 Sum of APT charges= 0.00000 APT 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 APT charges= 0.00000 Electronic spatial extent (au): = 82.2117 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.0296 YY= -12.1241 ZZ= -11.9889 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9820 YY= 0.9234 ZZ= 1.0586 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.5752 YYYY= -26.1667 ZZZZ= -66.7108 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5180 XXZZ= -14.5842 YYZZ= -13.2627 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.333707415073D+01 E-N=-2.480604079520D+02 KE= 7.777152814749D+01 Symmetry AG KE= 3.738238204017D+01 Symmetry B1G KE= 3.037905003604D-34 Symmetry B2G KE= 1.497041343017D-33 Symmetry B3G KE= 2.094633913105D+00 Symmetry AU KE= 3.439442440751D-34 Symmetry B1U KE= 3.432887776574D+01 Symmetry B2U KE= 1.878899354995D+00 Symmetry B3U KE= 2.086735073488D+00 Exact polarizability: 8.509 0.000 20.393 0.000 0.000 30.790 Approx polarizability: 11.014 0.000 25.256 0.000 0.000 46.724 Full mass-weighted force constant matrix: Low frequencies --- -64.8632 -19.0652 -16.0669 0.0003 0.0006 0.0009 Low frequencies --- 833.4743 955.7594 975.6906 Diagonal vibrational polarizability: 2.3433523 0.1149881 0.1138542 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 B2U B2G B3U Frequencies -- 833.4743 955.7592 975.6906 Red. masses -- 1.0428 1.5215 1.1607 Frc consts -- 0.4268 0.8189 0.6510 IR Inten -- 0.7526 0.0000 82.8951 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.15 0.00 0.00 -0.08 0.00 0.00 2 1 0.00 0.24 -0.44 -0.49 0.00 0.00 0.50 0.00 0.00 3 1 0.00 0.24 0.44 -0.49 0.00 0.00 0.50 0.00 0.00 4 6 0.00 -0.04 0.00 -0.15 0.00 0.00 -0.08 0.00 0.00 5 1 0.00 0.24 -0.44 0.49 0.00 0.00 0.50 0.00 0.00 6 1 0.00 0.24 0.44 0.49 0.00 0.00 0.50 0.00 0.00 4 5 6 AU B3G AG Frequencies -- 1069.1524 1247.0550 1396.1692 Red. masses -- 1.0078 1.5260 1.2261 Frc consts -- 0.6788 1.3983 1.4081 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.15 0.00 0.00 0.00 0.10 2 1 0.50 0.00 0.00 0.00 -0.14 0.47 0.00 -0.20 0.45 3 1 -0.50 0.00 0.00 0.00 -0.14 -0.47 0.00 0.20 0.45 4 6 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 0.00 -0.10 5 1 0.50 0.00 0.00 0.00 0.14 -0.47 0.00 0.20 -0.45 6 1 -0.50 0.00 0.00 0.00 0.14 0.47 0.00 -0.20 -0.45 7 8 9 B1U AG B1U Frequencies -- 1494.8988 1721.1832 3154.2763 Red. masses -- 1.1118 3.1154 1.0478 Frc consts -- 1.4639 5.4378 6.1425 IR Inten -- 5.2359 0.0000 18.7824 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 0.31 0.00 0.00 -0.04 2 1 0.00 0.28 -0.41 0.00 0.38 -0.24 0.00 0.43 0.25 3 1 0.00 -0.28 -0.41 0.00 -0.38 -0.24 0.00 -0.43 0.25 4 6 0.00 0.00 0.07 0.00 0.00 -0.31 0.00 0.00 -0.04 5 1 0.00 0.28 -0.41 0.00 -0.38 0.24 0.00 0.43 0.25 6 1 0.00 -0.28 -0.41 0.00 0.38 0.24 0.00 -0.43 0.25 10 11 12 AG B3G B2U Frequencies -- 3169.7665 3224.0109 3249.5117 Red. masses -- 1.0739 1.1149 1.1175 Frc consts -- 6.3572 6.8278 6.9525 IR Inten -- 0.0000 0.0000 33.6795 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 -0.07 0.00 0.00 0.07 0.00 2 1 0.00 -0.43 -0.26 0.00 0.42 0.27 0.00 -0.42 -0.27 3 1 0.00 0.43 -0.26 0.00 0.42 -0.27 0.00 -0.42 0.27 4 6 0.00 0.00 -0.05 0.00 0.07 0.00 0.00 0.07 0.00 5 1 0.00 0.43 0.26 0.00 -0.42 -0.27 0.00 -0.42 -0.27 6 1 0.00 -0.43 0.26 0.00 -0.42 0.27 0.00 -0.42 0.27 ------------------- - 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 -- 12.26041 60.08765 72.34807 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 4. Rotational temperatures (Kelvin) 7.06451 1.44146 1.19718 Rotational constants (GHZ): 147.20067 30.03514 24.94526 Zero-point vibrational energy 134525.7 (Joules/Mol) 32.15242 (Kcal/Mol) Vibrational temperatures: 1199.18 1375.12 1403.80 1538.27 1794.23 (Kelvin) 2008.77 2150.82 2476.40 4538.29 4560.58 4638.63 4675.32 Zero-point correction= 0.051238 (Hartree/Particle) Thermal correction to Energy= 0.054281 Thermal correction to Enthalpy= 0.055225 Thermal correction to Gibbs Free Energy= 0.030363 Sum of electronic and zero-point Energies= -78.536219 Sum of electronic and thermal Energies= -78.533177 Sum of electronic and thermal Enthalpies= -78.532233 Sum of electronic and thermal Free Energies= -78.557094 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 34.062 8.093 52.325 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 15.862 Vibrational 32.284 2.131 0.536 Q Log10(Q) Ln(Q) Total Bot 0.108100D-13 -13.966174 -32.158305 Total V=0 0.399659D+10 9.601689 22.108706 Vib (Bot) 0.283635D-23 -23.547239 -54.219523 Vib (V=0) 0.104863D+01 0.020624 0.047489 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.653349D+03 2.815145 6.482111 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000292152 2 1 0.000000000 0.000217920 -0.000062846 3 1 0.000000000 -0.000217920 -0.000062846 4 6 0.000000000 0.000000000 -0.000292152 5 1 0.000000000 -0.000217920 0.000062846 6 1 0.000000000 0.000217920 0.000062846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292152 RMS 0.000144619 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000000( 1) 0.000000( 7) 0.000292( 13) 2 H 0.000000( 2) 0.000218( 8) -0.000063( 14) 3 H 0.000000( 3) -0.000218( 9) -0.000063( 15) 4 C 0.000000( 4) 0.000000( 10) -0.000292( 16) 5 H 0.000000( 5) -0.000218( 11) 0.000063( 17) 6 H 0.000000( 6) 0.000218( 12) 0.000063( 18) ------------------------------------------------------------------------ Internal Forces: Max 0.000292152 RMS 0.000144619 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 0.10735 Y1 0.00000 0.64100 Z1 0.00000 0.00000 0.88201 X2 -0.03605 0.00000 0.00000 0.02413 Y2 0.00000 -0.26685 -0.12520 0.00000 0.27688 Z2 0.00000 -0.12155 -0.13248 0.00000 0.13684 X3 -0.03605 0.00000 0.00000 0.00242 0.00000 Y3 0.00000 -0.26685 0.12520 0.00000 -0.01709 Z3 0.00000 0.12155 -0.13248 0.00000 -0.01390 X4 -0.04518 0.00000 0.00000 0.00496 0.00000 Y4 0.00000 -0.11556 0.00000 0.00000 0.00413 Z4 0.00000 0.00000 -0.58999 0.00000 0.00167 X5 0.00496 0.00000 0.00000 0.01321 0.00000 Y5 0.00000 0.00413 0.00167 0.00000 0.00156 Z5 0.00000 -0.03016 -0.01353 0.00000 0.00078 X6 0.00496 0.00000 0.00000 -0.00867 0.00000 Y6 0.00000 0.00413 -0.00167 0.00000 0.00137 Z6 0.00000 0.03016 -0.01353 0.00000 -0.00018 Z2 X3 Y3 Z3 X4 Z2 0.13921 X3 0.00000 0.02413 Y3 0.01390 0.00000 0.27688 Z3 0.01036 0.00000 -0.13684 0.13921 X4 0.00000 0.00496 0.00000 0.00000 0.10735 Y4 -0.03016 0.00000 0.00413 0.03016 0.00000 Z4 -0.01353 0.00000 -0.00167 -0.01353 0.00000 X5 0.00000 -0.00867 0.00000 0.00000 -0.03605 Y5 0.00078 0.00000 0.00137 -0.00018 0.00000 Z5 -0.00502 0.00000 0.00018 0.00146 0.00000 X6 0.00000 0.01321 0.00000 0.00000 -0.03605 Y6 0.00018 0.00000 0.00156 -0.00078 0.00000 Z6 0.00146 0.00000 -0.00078 -0.00502 0.00000 Y4 Z4 X5 Y5 Z5 Y4 0.64100 Z4 0.00000 0.88201 X5 0.00000 0.00000 0.02413 Y5 -0.26685 -0.12520 0.00000 0.27688 Z5 -0.12155 -0.13248 0.00000 0.13684 0.13921 X6 0.00000 0.00000 0.00242 0.00000 0.00000 Y6 -0.26685 0.12520 0.00000 -0.01709 0.01390 Z6 0.12155 -0.13248 0.00000 -0.01390 0.01036 X6 Y6 Z6 X6 0.02413 Y6 0.00000 0.27688 Z6 0.00000 -0.13684 0.13921 Eigenvalues --- 0.03047 0.04360 0.07693 0.07973 0.13054 Eigenvalues --- 0.14111 0.14990 0.31552 0.52496 0.74207 Eigenvalues --- 0.91307 1.52366 Angle between quadratic step and forces= 45.24 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 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 1.25734 0.00029 0.00000 0.00022 0.00022 1.25756 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.74393 0.00022 0.00000 0.00140 0.00140 1.74534 Z2 2.34383 -0.00006 0.00000 -0.00136 -0.00136 2.34247 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -1.74393 -0.00022 0.00000 -0.00140 -0.00140 -1.74534 Z3 2.34383 -0.00006 0.00000 -0.00136 -0.00136 2.34247 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -1.25734 -0.00029 0.00000 -0.00022 -0.00022 -1.25756 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -1.74393 -0.00022 0.00000 -0.00140 -0.00140 -1.74534 Z5 -2.34383 0.00006 0.00000 0.00136 0.00136 -2.34247 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 1.74393 0.00022 0.00000 0.00140 0.00140 1.74534 Z6 -2.34383 0.00006 0.00000 0.00136 0.00136 -2.34247 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000145 0.000300 YES Maximum Displacement 0.001404 0.001800 YES RMS Displacement 0.000924 0.001200 YES Predicted change in Energy=-8.471806D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H4|PCUSER|24-Mar-2011|0||# freq rb 3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,0.,0.,0.66 535434|H,0.,0.92285004,1.24030163|H,0.,-0.92285004,1.24030163|C,0.,0., -0.66535434|H,0.,-0.92285004,-1.24030163|H,0.,0.92285004,-1.24030163|| Version=IA32W-G03RevE.01|State=1-AG|HF=-78.5874575|RMSD=3.977e-009|RMS F=1.446e-004|ZeroPoint=0.0512381|Thermal=0.0542807|Dipole=0.,0.,0.|Dip oleDeriv=-0.2708727,0.,0.,0.,0.1360126,0.,0.,0.,0.0120591,0.1354364,0. ,0.,0.,-0.0680063,-0.0785176,0.,-0.0591372,-0.0060296,0.1354364,0.,0., 0.,-0.0680063,0.0785176,0.,0.0591372,-0.0060296,-0.2708727,0.,0.,0.,0. 1360126,0.,0.,0.,0.0120592,0.1354364,0.,0.,0.,-0.0680063,-0.0785176,0. ,-0.0591372,-0.0060296,0.1354364,0.,0.,0.,-0.0680063,0.0785176,0.,0.05 91372,-0.0060296|Polar=8.5088072,0.,20.3932766,0.,0.,30.7904682|PG=D02 H [C2"(C1.C1),SG(H4)]|NImag=0||0.10734885,0.,0.64099619,0.,0.,0.882007 72,-0.03604841,0.,0.,0.02413466,0.,-0.26685196,-0.12520095,0.,0.276883 88,0.,-0.12154795,-0.13248385,0.,0.13684137,0.13921041,-0.03604841,0., 0.,0.00241643,0.,0.,0.02413466,0.,-0.26685196,0.12520095,0.,-0.0170920 0,0.01390372,0.,0.27688388,0.,0.12154795,-0.13248385,0.,-0.01390372,0. 01035692,0.,-0.13684137,0.13921041,-0.04517628,0.,0.,0.00496213,0.,0., 0.00496213,0.,0.,0.10734885,0.,-0.11555829,0.,0.,0.00413301,-0.0301580 3,0.,0.00413301,0.03015803,0.,0.64099619,0.,0.,-0.58998739,0.,0.001670 89,-0.01352632,0.,-0.00167089,-0.01352632,0.,0.,0.88200772,0.00496213, 0.,0.,0.01320694,0.,0.,-0.00867175,0.,0.,-0.03604841,0.,0.,0.02413466, 0.,0.00413301,0.00167089,0.,0.00155793,0.00077665,0.,0.00136914,-0.000 18423,0.,-0.26685196,-0.12520095,0.,0.27688388,0.,-0.03015803,-0.01352 632,0.,0.00077665,-0.00501750,0.,0.00018423,0.00146034,0.,-0.12154795, -0.13248385,0.,0.13684137,0.13921041,0.00496213,0.,0.,-0.00867175,0.,0 .,0.01320694,0.,0.,-0.03604841,0.,0.,0.00241643,0.,0.,0.02413466,0.,0. 00413301,-0.00167089,0.,0.00136914,0.00018423,0.,0.00155793,-0.0007766 5,0.,-0.26685196,0.12520095,0.,-0.01709200,0.01390372,0.,0.27688388,0. ,0.03015803,-0.01352632,0.,-0.00018423,0.00146034,0.,-0.00077665,-0.00 501750,0.,0.12154795,-0.13248385,0.,-0.01390372,0.01035692,0.,-0.13684 137,0.13921041||0.,0.,-0.00029215,0.,-0.00021792,0.00006285,0.,0.00021 792,0.00006285,0.,0.,0.00029215,0.,0.00021792,-0.00006285,0.,-0.000217 92,-0.00006285|||@ WORK FAITHFULLY FOR EIGHT HOURS A DAY AND DON'T WORRY. IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY AND HAVE ALL THE WORRY. Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 24 19:42:55 2011.