Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6452. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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. 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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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\exercise1\ethylene-MO. chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full --------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5,98=1/2; 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=3,18=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. 0.57753 C 0. 0. -0.57753 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 0.577526 2 6 0 0.000000 0.000000 -0.577526 --------------------------------------------------------------------- Stoichiometry C2 Framework group D*H[C*(C.C)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 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 0.000000 0.577526 2 6 0 0.000000 0.000000 -0.577526 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 63.1339370 63.1339370 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 0.000000000000 1.091365974621 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.000000000000 0.000000000000 -1.091365974621 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 There are 2 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 2 symmetry adapted cartesian basis functions of B1U symmetry. There are 1 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 2 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 2 symmetry adapted basis functions of B1U symmetry. There are 1 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 8 basis functions, 48 primitive gaussians, 8 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 14.8855648462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 8 RedAO= T EigKep= 1.41D+00 NBF= 2 0 1 1 0 2 1 1 NBsUse= 8 1.00D-06 EigRej= -1.00D+00 NBFU= 2 0 1 1 0 2 1 1 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (SGG) (PIU) (PIU) (SGU) Virtual (SGG) (PIG) (PIG) (SGU) The electronic state of the initial guess is 1-SGG. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=881359. 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. Fock symm off for IB=6 I1= 1 I= 5 J= 1 Cut=1.00D-07 Err=9.50D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.292824724004 A.U. after 6 cycles NFock= 5 Conv=0.19D-08 -V/T= 1.0718 Range of M.O.s used for correlation: 1 8 NBasis= 8 NAE= 4 NBE= 4 NFC= 0 NFV= 0 NROrb= 8 NOA= 4 NOB= 4 NVA= 4 NVB= 4 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=862669. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. LinEq1: Iter= 0 NonCon= 6 RMS=1.27D+00 Max=4.04D+00 NDo= 6 AX will form 6 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 6 RMS=1.31D-01 Max=3.65D-01 NDo= 6 LinEq1: Iter= 2 NonCon= 1 RMS=2.83D-02 Max=8.10D-02 NDo= 6 LinEq1: Iter= 3 NonCon= 0 RMS=2.58D-17 Max=8.33D-17 NDo= 6 Linear equations converged to 1.000D-08 1.000D-07 after 3 iterations. Isotropic polarizability for W= 0.000000 20.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (PIU) (PIU) Virtual (SGG) (PIG) (PIG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -1.00057 -0.50385 -0.44248 -0.44248 Alpha virt. eigenvalues -- -0.07274 0.06120 0.06120 0.22575 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (PIU)--O (PIU)--O (SGG)--V Eigenvalues -- -1.00057 -0.50385 -0.44248 -0.44248 -0.07274 1 1 C 1S 0.63060 0.53443 0.00000 0.00000 0.31992 2 1PX 0.00000 0.00000 -0.03365 0.70631 0.00000 3 1PY 0.00000 0.00000 0.70631 0.03365 0.00000 4 1PZ -0.31992 0.46301 0.00000 0.00000 0.63060 5 2 C 1S 0.63060 -0.53443 0.00000 0.00000 0.31992 6 1PX 0.00000 0.00000 -0.03365 0.70631 0.00000 7 1PY 0.00000 0.00000 0.70631 0.03365 0.00000 8 1PZ 0.31992 0.46301 0.00000 0.00000 -0.63060 6 7 8 (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- 0.06120 0.06120 0.22575 1 1 C 1S 0.00000 0.00000 -0.46301 2 1PX 0.08625 0.70183 0.00000 3 1PY 0.70183 -0.08625 0.00000 4 1PZ 0.00000 0.00000 0.53443 5 2 C 1S 0.00000 0.00000 0.46301 6 1PX -0.08625 -0.70183 0.00000 7 1PY -0.70183 0.08625 0.00000 8 1PZ 0.00000 0.00000 0.53443 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.36654 2 1PX 0.00000 1.00000 3 1PY 0.00000 0.00000 1.00000 4 1PZ 0.09142 0.00000 0.00000 0.63346 5 2 C 1S 0.22407 0.00000 0.00000 -0.89838 1.36654 6 1PX 0.00000 1.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 1.00000 0.00000 0.00000 8 1PZ 0.89838 0.00000 0.00000 0.22407 -0.09142 6 7 8 6 1PX 1.00000 7 1PY 0.00000 1.00000 8 1PZ 0.00000 0.00000 0.63346 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.36654 2 1PX 0.00000 1.00000 3 1PY 0.00000 0.00000 1.00000 4 1PZ 0.00000 0.00000 0.00000 0.63346 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.36654 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 6 1PX 1.00000 7 1PY 0.00000 1.00000 8 1PZ 0.00000 0.00000 0.63346 Gross orbital populations: 1 1 1 C 1S 1.36654 2 1PX 1.00000 3 1PY 1.00000 4 1PZ 0.63346 5 2 C 1S 1.36654 6 1PX 1.00000 7 1PY 1.00000 8 1PZ 0.63346 Condensed to atoms (all electrons): 1 2 1 C 4.000000 0.000000 2 C 0.000000 4.000000 Mulliken charges: 1 1 C 0.000000 2 C 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 APT charges: 1 1 C 0.000000 2 C 0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 1.488556484623D+01 E-N=-2.032983449443D+01 KE=-4.076888814680D+00 Symmetry AG KE=-1.693583599264D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 0.000000000000D+00 Symmetry B3G KE=-1.392159379297D-17 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE=-9.441590953930D-01 Symmetry B2U KE=-7.195730600113D-01 Symmetry B3U KE=-7.195730600113D-01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -1.000570 -0.846792 2 (SGU)--O -0.503848 -0.472080 3 (PIU)--O -0.442480 -0.359787 4 (PIU)--O -0.442480 -0.359787 5 (SGG)--V -0.072742 -0.271928 6 (PIG)--V 0.061196 -0.177335 7 (PIG)--V 0.061196 -0.177335 8 (SGU)--V 0.225747 -0.056035 Total kinetic energy from orbitals=-4.076888814680D+00 Exact polarizability: 10.914 0.000 10.914 0.000 0.000 38.870 Approx polarizability: 3.553 0.000 3.553 0.000 0.000 47.317 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.8103 -0.8103 0.0000 0.0000 0.0000 2472.7994 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 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 SGG Frequencies -- 2472.7994 Red. masses -- 12.0000 Frc consts -- 43.2324 IR Inten -- 0.0000 Atom AN X Y Z 1 6 0.00 0.00 0.71 2 6 0.00 0.00 -0.71 ------------------- - 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 Molecular mass: 24.00000 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 28.58591 28.58591 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 3.02995 Rotational constant (GHZ): 63.133937 Zero-point vibrational energy 14790.6 (Joules/Mol) 3.53504 (Kcal/Mol) Vibrational temperatures: 3557.80 (Kelvin) Zero-point correction= 0.005633 (Hartree/Particle) Thermal correction to Energy= 0.007994 Thermal correction to Enthalpy= 0.008938 Thermal correction to Gibbs Free Energy= -0.012535 Sum of electronic and zero-point Energies= 0.298458 Sum of electronic and thermal Energies= 0.300819 Sum of electronic and thermal Enthalpies= 0.301763 Sum of electronic and thermal Free Energies= 0.280290 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.016 4.970 45.193 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.464 Rotational 0.592 1.987 9.729 Vibrational 3.535 0.002 0.000 Q Log10(Q) Ln(Q) Total Bot 0.582831D+06 5.765542 13.275652 Total V=0 0.227376D+09 8.356745 19.242116 Vib (Bot) 0.256331D-02 -2.591199 -5.966457 Vib (V=0) 0.100001D+01 0.000003 0.000007 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.462138D+07 6.664772 15.346205 Rotational 0.492005D+02 1.691970 3.895904 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000325 2 6 0.000000000 0.000000000 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000325 RMS 0.000000188 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 0.00000 Y1 0.00000 0.00000 Z1 0.00000 0.00000 1.38842 X2 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 0.00000 0.00000 -1.38842 0.00000 0.00000 Z2 Z2 1.38842 ITU= 0 Eigenvalues --- 2.77684 Angle between quadratic step and forces= 90.00 degrees. ClnCor: largest displacement from symmetrization is 2.74D-23 for atom 2. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. 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 1.09137 0.00000 0.00000 0.00000 0.00000 1.09137 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 -1.09137 0.00000 0.00000 0.00000 0.00000 -1.09137 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-3.811368D-14 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RPM6|ZDO|C2|WL5015|08-Feb-2018|0|| # freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full| |Title Card Required||0,1|C,0.,0.,0.577526|C,0.,0.,-0.577526||Version= EM64W-G09RevD.01|State=1-SGG|HF=0.2928247|RMSD=1.904e-009|RMSF=1.878e- 007|ZeroPoint=0.0056335|Thermal=0.007994|Dipole=0.,0.,0.|DipoleDeriv=0 .,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|Polar=10.9140306, 0.,10.9140306,0.,0.,38.8695661|HyperPolar=0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .|PG=D*H [C*(C1.C1)]|NImag=0||-0.00000015,0.,-0.00000015,0.,0.,1.38841 870,0.00000015,0.,0.,-0.00000015,0.,0.00000015,0.,0.,-0.00000015,0.,0. ,-1.38841870,0.,0.,1.38841870||0.,0.,-0.00000033,0.,0.,0.00000033|||@ IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS. -- EYRING, WALTER, & KIMBALL, 1944 Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 11:36:16 2018.