Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7456. 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 22-Jan-2018 ****************************************** %chk=H:\Year 3\Computational Lab\Exercise 1\Butadiene minimum PM6 energy calc.ch k 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 -0.90213 1.26055 0. C 0. -0.66366 0. H -0.90215 -1.26054 0. H 0.90213 -1.26055 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.663657 0.000000 2 1 0 0.902147 1.260543 0.000000 3 1 0 -0.902134 1.260547 0.000000 4 6 0 0.000000 -0.663657 0.000000 5 1 0 -0.902147 -1.260543 0.000000 6 1 0 0.902134 -1.260547 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081731 0.000000 3 H 1.081722 1.804281 0.000000 4 C 1.327314 2.125186 2.125184 0.000000 5 H 2.125186 3.100218 2.521090 1.081731 0.000000 6 H 2.125184 2.521090 3.100209 1.081722 1.804281 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 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 0.663657 0.000000 2 1 0 0.902147 1.260543 0.000000 3 1 0 -0.902134 1.260547 0.000000 4 6 0 0.000000 -0.663657 0.000000 5 1 0 -0.902147 -1.260543 0.000000 6 1 0 0.902134 -1.260547 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0365210 29.7698464 24.9482303 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 1.254129976172 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 1.704810761604 2.382081048726 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 -1.704786195165 2.382088607631 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 0.000000000000 -1.254129976172 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 -1.704810761604 -2.382081048726 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 1.704786195165 -2.382088607631 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 5 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of BG symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 5 symmetry adapted cartesian basis functions of BU symmetry. 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. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4971398960 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= 1.00D+00 NBF= 5 1 1 5 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 5 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884455. 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=4 I1= 1 I= 8 J= 3 Cut=1.00D-07 Err=2.31D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.251113654872E-01 A.U. after 9 cycles NFock= 8 Conv=0.52D-08 -V/T= 1.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (BU) (AG) (AG) The electronic state is 1-AG. 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 (AG)--O (BU)--O (BU)--O (AG)--O (AG)--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 -0.00001 0.50516 3 1PY -0.18421 0.32487 0.00000 0.61364 0.00001 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.22989 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 0.00000 -0.61364 -0.00001 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.22989 -0.31351 -0.30516 0.24843 0.34987 12 6 H 1S 0.22990 -0.31352 0.30516 0.24844 -0.34987 6 7 8 9 10 (AU)--O (BG)--V (BU)--V (BU)--V (BU)--V Eigenvalues -- -0.39228 0.04256 0.20067 0.21093 0.23162 1 1 C 1S 0.00000 0.00000 0.00001 -0.05917 0.54646 2 1PX 0.00000 0.00000 0.43156 -0.00004 -0.00001 3 1PY 0.00000 0.00000 0.00005 0.59537 -0.19999 4 1PZ 0.70711 0.70711 0.00000 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 -0.39611 -0.26645 -0.28406 6 3 H 1S 0.00000 0.00000 0.39605 -0.26653 -0.28407 7 4 C 1S 0.00000 0.00000 -0.00001 0.05917 -0.54646 8 1PX 0.00000 0.00000 0.43156 -0.00004 -0.00001 9 1PY 0.00000 0.00000 0.00005 0.59537 -0.19999 10 1PZ 0.70711 -0.70711 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.39611 0.26645 0.28406 12 6 H 1S 0.00000 0.00000 -0.39605 0.26653 0.28407 11 12 (AG)--V (AG)--V Eigenvalues -- 0.23858 0.23909 1 1 C 1S 0.00089 0.37367 2 1PX 0.49479 -0.00118 3 1PY 0.00072 0.29918 4 1PZ 0.00000 0.00000 5 2 H 1S -0.35808 -0.36715 6 3 H 1S 0.35632 -0.36886 7 4 C 1S 0.00089 0.37367 8 1PX -0.49479 0.00118 9 1PY -0.00072 -0.29918 10 1PZ 0.00000 0.00000 11 5 H 1S -0.35808 -0.36715 12 6 H 1S 0.35632 -0.36886 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 0.69534 0.42390 0.00000 0.85679 6 3 H 1S 0.55396 -0.69534 0.42390 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 0.09114 12 6 H 1S -0.00389 -0.01161 0.01650 0.00000 -0.02601 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 -0.02601 0.55395 -0.69534 -0.42390 0.00000 12 6 H 1S 0.09114 0.55396 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 4.286427 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 0.856787 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.286427 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 0.856787 Mulliken charges: 1 1 C -0.286427 2 H 0.143214 3 H 0.143213 4 C -0.286427 5 H 0.143214 6 H 0.143213 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= 2.749713989597D+01 E-N=-4.056067152294D+01 KE=-6.985202764482D+00 Symmetry AG KE=-3.704718914233D+00 Symmetry BG KE=-3.305969859007D-17 Symmetry AU KE=-6.935818974032D-01 Symmetry BU KE=-2.586901952846D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -0.987162 -0.958205 2 (BU)--O -0.756941 -0.745426 3 (BU)--O -0.588594 -0.548025 4 (AG)--O -0.531488 -0.456670 5 (AG)--O -0.442625 -0.437484 6 (AU)--O -0.392282 -0.346791 7 (BG)--V 0.042561 -0.210559 8 (BU)--V 0.200672 -0.204055 9 (BU)--V 0.210935 -0.127178 10 (BU)--V 0.231618 -0.190845 11 (AG)--V 0.238585 -0.160115 12 (AG)--V 0.239090 -0.189487 Total kinetic energy from orbitals=-6.985202764482D+00 1|1| IMPERIAL COLLEGE-CHWS-275|SP|RPM6|ZDO|C2H4|AP6715|22-Jan-2018|0|| # pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Titl e Card Required||0,1|C,0,0.,0.663657,0.|H,0,0.902147,1.260543,0.|H,0,- 0.902134,1.260547,0.|C,0,0.,-0.663657,0.|H,0,-0.902147,-1.260543,0.|H, 0,0.902134,-1.260547,0.||Version=EM64W-G09RevD.01|State=1-AG|HF=0.0251 114|RMSD=5.206e-009|Dipole=0.,0.,0.|PG=C02H [SGH(C2H4)]||@ Children are likely to live up to what you believe of them. -- Lady Bird Johnson Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 19:13:16 2018.