Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7704. 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 12-Dec-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\py714\Desktop\Transition structures\Exercise 1 REAL\Et hene MOs.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0.66366 0. H 0.90215 1.26054 0. H -0.90214 1.26055 0. C 0. -0.66366 0. H 0.90214 -1.26054 0. H -0.90214 -1.26055 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000001 0.663657 0.000000 2 1 0 0.902151 1.260538 0.000000 3 1 0 -0.902135 1.260553 0.000000 4 6 0 -0.000001 -0.663658 0.000000 5 1 0 0.902145 -1.260539 0.000000 6 1 0 -0.902143 -1.260549 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081733 0.000000 3 H 1.081725 1.804286 0.000000 4 C 1.327315 2.125185 2.125190 0.000000 5 H 2.125183 2.521078 3.100215 1.081728 0.000000 6 H 2.125189 3.100219 2.521101 1.081729 1.804288 6 6 H 0.000000 Stoichiometry C2H4 Framework group CS[SG(C2H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000001 0.663657 0.000000 2 1 0 0.902151 1.260538 0.000000 3 1 0 -0.902135 1.260552 0.000000 4 6 0 -0.000001 -0.663658 0.000000 5 1 0 0.902145 -1.260539 0.000000 6 1 0 -0.902143 -1.260549 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0355110 29.7698207 24.9481857 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.000002720025 1.254130559625 0.000000000000 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 H2 Shell 2 S 6 bf 5 - 5 1.704817754772 2.382072334726 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -1.704788820703 2.382098998762 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -0.000002720025 -1.254131490316 0.000000000000 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 H5 Shell 5 S 6 bf 11 - 11 1.704806699874 -2.382074153588 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -1.704802993649 -2.382091595760 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 10 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 10 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4971232657 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= 12 RedAO= T EigKep= 1.41D+00 NBF= 10 2 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 10 2 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884405. 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=2 I1= 1 I= 11 J= 5 Cut=1.00D-07 Err=4.19D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.251113658858E-01 A.U. after 10 cycles NFock= 9 Conv=0.25D-08 -V/T= 1.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -0.98716 -0.75694 -0.58859 -0.53149 -0.44262 Alpha occ. eigenvalues -- -0.39228 Alpha virt. eigenvalues -- 0.04256 0.20067 0.21093 0.23162 0.23858 Alpha virt. eigenvalues -- 0.23909 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.98716 -0.75694 -0.58859 -0.53149 -0.44262 1 1 C 1S 0.60030 0.44484 0.00000 -0.00198 0.00000 2 1PX 0.00000 0.00000 0.56014 0.00000 0.50516 3 1PY -0.18421 0.32487 -0.00001 0.61364 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.22990 0.31351 0.30516 0.24843 0.34987 6 3 H 1S 0.22990 0.31352 -0.30516 0.24844 -0.34987 7 4 C 1S 0.60030 -0.44484 0.00000 -0.00198 0.00000 8 1PX 0.00000 0.00000 0.56014 0.00001 -0.50516 9 1PY 0.18421 0.32487 0.00001 -0.61364 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.22990 -0.31351 0.30516 0.24844 -0.34987 12 6 H 1S 0.22989 -0.31351 -0.30516 0.24843 0.34987 6 7 8 9 10 O V V V V Eigenvalues -- -0.39228 0.04256 0.20067 0.21093 0.23162 1 1 C 1S 0.00000 0.00000 0.00001 -0.05916 0.54646 2 1PX 0.00000 0.00000 0.43156 -0.00001 -0.00001 3 1PY 0.00000 0.00000 0.00003 0.59537 -0.19999 4 1PZ 0.70711 0.70711 0.00000 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 -0.39610 -0.26648 -0.28406 6 3 H 1S 0.00000 0.00000 0.39606 -0.26651 -0.28407 7 4 C 1S 0.00000 0.00000 0.00000 0.05916 -0.54646 8 1PX 0.00000 0.00000 0.43156 -0.00003 0.00000 9 1PY 0.00000 0.00000 0.00002 0.59537 -0.20000 10 1PZ 0.70711 -0.70711 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 -0.39607 0.26652 0.28406 12 6 H 1S 0.00000 0.00000 0.39609 0.26647 0.28406 11 12 V V Eigenvalues -- 0.23858 0.23909 1 1 C 1S -0.00044 0.37367 2 1PX -0.49479 -0.00058 3 1PY -0.00034 0.29919 4 1PZ 0.00000 0.00000 5 2 H 1S 0.35763 -0.36758 6 3 H 1S -0.35677 -0.36843 7 4 C 1S -0.00044 0.37368 8 1PX 0.49479 0.00057 9 1PY 0.00036 -0.29918 10 1PZ 0.00000 0.00000 11 5 H 1S -0.35676 -0.36842 12 6 H 1S 0.35764 -0.36759 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11649 2 1PX 0.00000 1.13788 3 1PY 0.06543 0.00000 1.03206 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.55395 0.69535 0.42390 0.00000 0.85679 6 3 H 1S 0.55396 -0.69534 0.42391 0.00000 -0.00534 7 4 C 1S 0.32497 0.00000 -0.51262 0.00000 -0.00389 8 1PX 0.00000 0.11715 0.00000 0.00000 -0.01161 9 1PY 0.51262 0.00000 -0.60990 0.00000 -0.01650 10 1PZ 0.00000 0.00000 0.00000 1.00000 0.00000 11 5 H 1S -0.00389 -0.01161 0.01650 0.00000 -0.02601 12 6 H 1S -0.00389 0.01161 0.01650 0.00000 0.09114 6 7 8 9 10 6 3 H 1S 0.85679 7 4 C 1S -0.00389 1.11649 8 1PX 0.01161 0.00000 1.13788 9 1PY -0.01650 -0.06543 0.00000 1.03206 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00000 11 5 H 1S 0.09114 0.55395 0.69534 -0.42390 0.00000 12 6 H 1S -0.02601 0.55395 -0.69534 -0.42390 0.00000 11 12 11 5 H 1S 0.85679 12 6 H 1S -0.00534 0.85679 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11649 2 1PX 0.00000 1.13788 3 1PY 0.00000 0.00000 1.03206 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85679 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85679 7 4 C 1S 0.00000 1.11649 8 1PX 0.00000 0.00000 1.13788 9 1PY 0.00000 0.00000 0.00000 1.03206 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 11 5 H 1S 0.85679 12 6 H 1S 0.00000 0.85679 Gross orbital populations: 1 1 1 C 1S 1.11649 2 1PX 1.13788 3 1PY 1.03206 4 1PZ 1.00000 5 2 H 1S 0.85679 6 3 H 1S 0.85679 7 4 C 1S 1.11649 8 1PX 1.13788 9 1PY 1.03206 10 1PZ 1.00000 11 5 H 1S 0.85679 12 6 H 1S 0.85679 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286428 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856786 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856786 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.286428 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856786 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856786 Mulliken charges: 1 1 C -0.286428 2 H 0.143214 3 H 0.143214 4 C -0.286428 5 H 0.143214 6 H 0.143214 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 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= 2.749712326574D+01 E-N=-4.056065131078D+01 KE=-6.985198170617D+00 Symmetry A' KE=-6.291616565101D+00 Symmetry A" KE=-6.935816055162D-01 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.987161 -0.958204 2 O -0.756940 -0.745425 3 O -0.588594 -0.548025 4 O -0.531487 -0.456670 5 O -0.442625 -0.437485 6 O -0.392281 -0.346791 7 V 0.042561 -0.210559 8 V 0.200671 -0.204056 9 V 0.210934 -0.127180 10 V 0.231617 -0.190844 11 V 0.238585 -0.160115 12 V 0.239089 -0.189488 Total kinetic energy from orbitals=-6.985198170617D+00 1|1| IMPERIAL COLLEGE-CHWS-285|SP|RPM6|ZDO|C2H4|PY714|12-Dec-2016|0||# pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,0,-0.00000144,0.66365731,0.|H,0,0.9021507,1.2605 3839,0.|H,0,-0.90213539,1.2605525,0.|C,0,-0.00000144,-0.6636578,0.|H,0 ,0.90214485,-1.26053935,0.|H,0,-0.90214289,-1.26054858,0.||Version=EM6 4W-G09RevD.01|State=1-A'|HF=0.0251114|RMSD=2.543e-009|Dipole=0.0000058 ,0.0000009,0.|PG=CS [SG(C2H4)]||@ SUCCESS IS COUNTED SWEETEST BY THOSE WHO NE'ER SUCCEED. TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 12 14:12:17 2016.