Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11904. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 14-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\ethene pm6 opt jmol.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0.66372 0. H 0.90224 1.26058 0. H -0.90218 1.26064 0. C 0. -0.66372 0. H -0.90224 -1.26058 0. H 0.90218 -1.26064 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0818 estimate D2E/DX2 ! ! R2 R(1,3) 1.0818 estimate D2E/DX2 ! ! R3 R(1,4) 1.3274 estimate D2E/DX2 ! ! R4 R(4,5) 1.0818 estimate D2E/DX2 ! ! R5 R(4,6) 1.0818 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.0239 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.4858 estimate D2E/DX2 ! ! A3 A(3,1,4) 123.4903 estimate D2E/DX2 ! ! A4 A(1,4,5) 123.4858 estimate D2E/DX2 ! ! A5 A(1,4,6) 123.4903 estimate D2E/DX2 ! ! A6 A(5,4,6) 113.0239 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.663719 0.000000 2 1 0 0.902243 1.260580 0.000000 3 1 0 -0.902180 1.260639 0.000000 4 6 0 0.000000 -0.663719 0.000000 5 1 0 -0.902243 -1.260580 0.000000 6 1 0 0.902180 -1.260639 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081797 0.000000 3 H 1.081777 1.804423 0.000000 4 C 1.327438 2.125316 2.125343 0.000000 5 H 2.125316 3.100390 2.521219 1.081797 0.000000 6 H 2.125343 2.521219 3.100413 1.081777 1.804423 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 0.663719 0.000000 2 1 0 0.902243 1.260580 0.000000 3 1 0 -0.902180 1.260639 0.000000 4 6 0 0.000000 -0.663719 0.000000 5 1 0 -0.902243 -1.260580 0.000000 6 1 0 0.902180 -1.260639 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0122778 29.7652339 24.9443549 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 1.254247139193 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 1.704992175313 2.382150968593 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 -1.704873122567 2.382262462435 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 -1.254247139193 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 -1.704992175313 -2.382150968593 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 1.704873122567 -2.382262462435 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 27.4961856897 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) = 0.251113964929E-01 A.U. after 9 cycles NFock= 8 Conv=0.26D-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 -- -0.98708 -0.75691 -0.58857 -0.53146 -0.44263 Alpha occ. eigenvalues -- -0.39225 Alpha virt. eigenvalues -- 0.04255 0.20067 0.21093 0.23159 0.23858 Alpha virt. eigenvalues -- 0.23907 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (BU)--O (AG)--O (AG)--O Eigenvalues -- -0.98708 -0.75691 -0.58857 -0.53146 -0.44263 1 1 C 1S 0.60031 0.44486 0.00000 -0.00199 -0.00001 2 1PX 0.00000 0.00000 0.56013 -0.00002 0.50516 3 1PY -0.18420 0.32484 0.00000 0.61365 0.00003 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.22990 0.31350 0.30518 0.24840 0.34989 6 3 H 1S 0.22990 0.31352 -0.30516 0.24845 -0.34985 7 4 C 1S 0.60031 -0.44486 0.00000 -0.00199 -0.00001 8 1PX 0.00000 0.00000 0.56013 0.00002 -0.50516 9 1PY 0.18420 0.32484 0.00000 -0.61365 -0.00003 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.22990 -0.31350 -0.30518 0.24840 0.34989 12 6 H 1S 0.22990 -0.31352 0.30516 0.24845 -0.34985 6 7 8 9 10 (AU)--O (BG)--V (BU)--V (BU)--V (BU)--V Eigenvalues -- -0.39225 0.04255 0.20067 0.21093 0.23159 1 1 C 1S 0.00000 0.00000 -0.00003 -0.05925 0.54643 2 1PX 0.00000 0.00000 0.43157 -0.00014 0.00001 3 1PY 0.00000 0.00000 0.00021 0.59541 -0.19990 4 1PZ 0.70711 0.70711 0.00000 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 -0.39616 -0.26629 -0.28413 6 3 H 1S 0.00000 0.00000 0.39598 -0.26657 -0.28412 7 4 C 1S 0.00000 0.00000 0.00003 0.05925 -0.54643 8 1PX 0.00000 0.00000 0.43157 -0.00014 0.00001 9 1PY 0.00000 0.00000 0.00021 0.59541 -0.19990 10 1PZ 0.70711 -0.70711 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.39616 0.26629 0.28413 12 6 H 1S 0.00000 0.00000 -0.39598 0.26657 0.28412 11 12 (AG)--V (AG)--V Eigenvalues -- 0.23858 0.23907 1 1 C 1S 0.00219 0.37366 2 1PX 0.49478 -0.00290 3 1PY 0.00175 0.29917 4 1PZ 0.00000 0.00000 5 2 H 1S -0.35936 -0.36590 6 3 H 1S 0.35503 -0.37011 7 4 C 1S 0.00219 0.37366 8 1PX -0.49478 0.00290 9 1PY -0.00175 -0.29917 10 1PZ 0.00000 0.00000 11 5 H 1S -0.35936 -0.36590 12 6 H 1S 0.35503 -0.37011 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11654 2 1PX 0.00000 1.13785 3 1PY 0.06543 0.00000 1.03204 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.55396 0.69536 0.42387 0.00000 0.85678 6 3 H 1S 0.55397 -0.69533 0.42390 0.00000 -0.00536 7 4 C 1S 0.32494 -0.00001 -0.51261 0.00000 -0.00390 8 1PX 0.00001 0.11712 -0.00001 0.00000 -0.01161 9 1PY 0.51261 -0.00001 -0.60994 0.00000 -0.01651 10 1PZ 0.00000 0.00000 0.00000 1.00000 0.00000 11 5 H 1S -0.00390 0.01161 0.01651 0.00000 0.09112 12 6 H 1S -0.00391 -0.01161 0.01652 0.00000 -0.02600 6 7 8 9 10 6 3 H 1S 0.85678 7 4 C 1S -0.00391 1.11654 8 1PX 0.01161 0.00000 1.13785 9 1PY -0.01652 -0.06543 0.00000 1.03204 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00000 11 5 H 1S -0.02600 0.55396 -0.69536 -0.42387 0.00000 12 6 H 1S 0.09112 0.55397 0.69533 -0.42390 0.00000 11 12 11 5 H 1S 0.85678 12 6 H 1S -0.00536 0.85678 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11654 2 1PX 0.00000 1.13785 3 1PY 0.00000 0.00000 1.03204 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85678 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 0.85678 7 4 C 1S 0.00000 1.11654 8 1PX 0.00000 0.00000 1.13785 9 1PY 0.00000 0.00000 0.00000 1.03204 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 0.85678 12 6 H 1S 0.00000 0.85678 Gross orbital populations: 1 1 1 C 1S 1.11654 2 1PX 1.13785 3 1PY 1.03204 4 1PZ 1.00000 5 2 H 1S 0.85678 6 3 H 1S 0.85678 7 4 C 1S 1.11654 8 1PX 1.13785 9 1PY 1.03204 10 1PZ 1.00000 11 5 H 1S 0.85678 12 6 H 1S 0.85678 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286432 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856785 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856783 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.286432 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856785 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856783 Mulliken charges: 1 1 C -0.286432 2 H 0.143215 3 H 0.143217 4 C -0.286432 5 H 0.143215 6 H 0.143217 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= 2.749618568973D+01 E-N=-4.055937168641D+01 KE=-6.984989376534D+00 Symmetry AG KE=-3.704602600489D+00 Symmetry BG KE= 0.000000000000D+00 Symmetry AU KE=-6.935502530517D-01 Symmetry BU KE=-2.586836522993D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -0.987078 -0.958139 2 (BU)--O -0.756906 -0.745406 3 (BU)--O -0.588567 -0.548013 4 (AG)--O -0.531464 -0.456664 5 (AG)--O -0.442630 -0.437498 6 (AU)--O -0.392248 -0.346775 7 (BG)--V 0.042548 -0.210573 8 (BU)--V 0.200668 -0.204059 9 (BU)--V 0.210925 -0.127173 10 (BU)--V 0.231588 -0.190894 11 (AG)--V 0.238576 -0.160126 12 (AG)--V 0.239070 -0.189506 Total kinetic energy from orbitals=-6.984989376534D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013784 -0.000068544 0.000000000 2 1 -0.000062753 -0.000029993 0.000000000 3 1 0.000055247 -0.000029652 0.000000000 4 6 -0.000013784 0.000068544 0.000000000 5 1 0.000062753 0.000029993 0.000000000 6 1 -0.000055247 0.000029652 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068544 RMS 0.000038955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128189 RMS 0.000047687 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35778 R2 0.00000 0.35780 R3 0.00000 0.00000 0.60115 R4 0.00000 0.00000 0.00000 0.35778 R5 0.00000 0.00000 0.00000 0.00000 0.35780 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.03049 D2 0.00000 0.00000 0.03049 D3 0.00000 0.00000 0.00000 0.03049 D4 0.00000 0.00000 0.00000 0.00000 0.03049 ITU= 0 Eigenvalues --- 0.03049 0.03049 0.03049 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.35778 0.35778 0.35780 Eigenvalues --- 0.35780 0.60115 RFO step: Lambda=-7.80940975D-08 EMin= 3.04861188D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.10D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04430 -0.00007 0.00000 -0.00019 -0.00019 2.04411 R2 2.04426 -0.00006 0.00000 -0.00017 -0.00017 2.04409 R3 2.50849 -0.00013 0.00000 -0.00021 -0.00021 2.50828 R4 2.04430 -0.00007 0.00000 -0.00019 -0.00019 2.04411 R5 2.04426 -0.00006 0.00000 -0.00017 -0.00017 2.04409 A1 1.97264 -0.00001 0.00000 -0.00007 -0.00007 1.97257 A2 2.15523 0.00001 0.00000 0.00006 0.00006 2.15529 A3 2.15531 0.00000 0.00000 0.00001 0.00001 2.15532 A4 2.15523 0.00001 0.00000 0.00006 0.00006 2.15529 A5 2.15531 0.00000 0.00000 0.00001 0.00001 2.15532 A6 1.97264 -0.00001 0.00000 -0.00007 -0.00007 1.97257 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.000192 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-3.904705D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0818 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0818 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.3274 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.0818 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.0818 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 113.0239 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4858 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.4903 -DE/DX = 0.0 ! ! A4 A(1,4,5) 123.4858 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.4903 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.0239 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.663719 0.000000 2 1 0 0.902243 1.260580 0.000000 3 1 0 -0.902180 1.260639 0.000000 4 6 0 0.000000 -0.663719 0.000000 5 1 0 -0.902243 -1.260580 0.000000 6 1 0 0.902180 -1.260639 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081797 0.000000 3 H 1.081777 1.804423 0.000000 4 C 1.327438 2.125316 2.125343 0.000000 5 H 2.125316 3.100390 2.521219 1.081797 0.000000 6 H 2.125343 2.521219 3.100413 1.081777 1.804423 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 0.663719 0.000000 2 1 0 0.902243 1.260580 0.000000 3 1 0 -0.902180 1.260639 0.000000 4 6 0 0.000000 -0.663719 0.000000 5 1 0 -0.902243 -1.260580 0.000000 6 1 0 0.902180 -1.260639 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0122778 29.7652339 24.9443549 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C2H4|RS5215|14-Nov-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,0.,0.663719,0.|H,0.902243,1.26058,0. |H,-0.90218,1.260639,0.|C,0.,-0.663719,0.|H,-0.902243,-1.26058,0.|H,0. 90218,-1.260639,0.||Version=EM64W-G09RevD.01|State=1-AG|HF=0.0251114|R MSD=2.610e-009|RMSF=3.895e-005|Dipole=0.,0.,0.|PG=C02H [SGH(C2H4)]||@ A COMPLEXITY IS MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 12:07:02 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\ethene pm6 opt jmol.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.663719,0. H,0,0.902243,1.26058,0. H,0,-0.90218,1.260639,0. C,0,0.,-0.663719,0. H,0,-0.902243,-1.26058,0. H,0,0.90218,-1.260639,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0818 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0818 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3274 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0818 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0818 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.0239 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.4858 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.4903 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 123.4858 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 123.4903 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 113.0239 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 0.663719 0.000000 2 1 0 0.902243 1.260580 0.000000 3 1 0 -0.902180 1.260639 0.000000 4 6 0 0.000000 -0.663719 0.000000 5 1 0 -0.902243 -1.260580 0.000000 6 1 0 0.902180 -1.260639 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081797 0.000000 3 H 1.081777 1.804423 0.000000 4 C 1.327438 2.125316 2.125343 0.000000 5 H 2.125316 3.100390 2.521219 1.081797 0.000000 6 H 2.125343 2.521219 3.100413 1.081777 1.804423 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 0.663719 0.000000 2 1 0 0.902243 1.260580 0.000000 3 1 0 -0.902180 1.260639 0.000000 4 6 0 0.000000 -0.663719 0.000000 5 1 0 -0.902243 -1.260580 0.000000 6 1 0 0.902180 -1.260639 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0122778 29.7652339 24.9443549 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 1.254247139193 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 1.704992175313 2.382150968593 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 -1.704873122567 2.382262462435 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 -1.254247139193 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 -1.704992175313 -2.382150968593 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 1.704873122567 -2.382262462435 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 27.4961856897 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 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\ethene pm6 opt jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (BU) (AG) (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. SCF Done: E(RPM6) = 0.251113964929E-01 A.U. after 2 cycles NFock= 1 Conv=0.43D-09 -V/T= 1.0036 Range of M.O.s used for correlation: 1 12 NBasis= 12 NAE= 6 NBE= 6 NFC= 0 NFV= 0 NROrb= 12 NOA= 6 NOB= 6 NVA= 6 NVB= 6 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. 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=111111 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=867471. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. LinEq1: Iter= 0 NonCon= 12 RMS=5.41D-01 Max=2.88D+00 NDo= 12 AX will form 12 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 12 RMS=4.94D-02 Max=1.77D-01 NDo= 12 LinEq1: Iter= 2 NonCon= 12 RMS=8.34D-03 Max=2.84D-02 NDo= 12 LinEq1: Iter= 3 NonCon= 11 RMS=7.37D-04 Max=4.25D-03 NDo= 12 LinEq1: Iter= 4 NonCon= 11 RMS=4.47D-05 Max=2.01D-04 NDo= 12 LinEq1: Iter= 5 NonCon= 10 RMS=5.17D-06 Max=2.23D-05 NDo= 12 LinEq1: Iter= 6 NonCon= 6 RMS=1.86D-07 Max=9.51D-07 NDo= 12 LinEq1: Iter= 7 NonCon= 0 RMS=2.05D-09 Max=7.71D-09 NDo= 12 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. Isotropic polarizability for W= 0.000000 14.74 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 (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (BU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -0.98708 -0.75691 -0.58857 -0.53146 -0.44263 Alpha occ. eigenvalues -- -0.39225 Alpha virt. eigenvalues -- 0.04255 0.20067 0.21093 0.23159 0.23858 Alpha virt. eigenvalues -- 0.23907 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (BU)--O (AG)--O (AG)--O Eigenvalues -- -0.98708 -0.75691 -0.58857 -0.53146 -0.44263 1 1 C 1S 0.60031 0.44486 0.00000 -0.00199 -0.00001 2 1PX 0.00000 0.00000 0.56013 -0.00002 0.50516 3 1PY -0.18420 0.32484 0.00000 0.61365 0.00003 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.22990 0.31350 0.30518 0.24840 0.34989 6 3 H 1S 0.22990 0.31352 -0.30516 0.24845 -0.34985 7 4 C 1S 0.60031 -0.44486 0.00000 -0.00199 -0.00001 8 1PX 0.00000 0.00000 0.56013 0.00002 -0.50516 9 1PY 0.18420 0.32484 0.00000 -0.61365 -0.00003 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.22990 -0.31350 -0.30518 0.24840 0.34989 12 6 H 1S 0.22990 -0.31352 0.30516 0.24845 -0.34985 6 7 8 9 10 (AU)--O (BG)--V (BU)--V (BU)--V (BU)--V Eigenvalues -- -0.39225 0.04255 0.20067 0.21093 0.23159 1 1 C 1S 0.00000 0.00000 -0.00003 -0.05925 0.54643 2 1PX 0.00000 0.00000 0.43157 -0.00014 0.00001 3 1PY 0.00000 0.00000 0.00021 0.59541 -0.19990 4 1PZ 0.70711 0.70711 0.00000 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 -0.39616 -0.26629 -0.28413 6 3 H 1S 0.00000 0.00000 0.39598 -0.26657 -0.28412 7 4 C 1S 0.00000 0.00000 0.00003 0.05925 -0.54643 8 1PX 0.00000 0.00000 0.43157 -0.00014 0.00001 9 1PY 0.00000 0.00000 0.00021 0.59541 -0.19990 10 1PZ 0.70711 -0.70711 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.39616 0.26629 0.28413 12 6 H 1S 0.00000 0.00000 -0.39598 0.26657 0.28412 11 12 (AG)--V (AG)--V Eigenvalues -- 0.23858 0.23907 1 1 C 1S 0.00219 0.37366 2 1PX 0.49478 -0.00290 3 1PY 0.00175 0.29917 4 1PZ 0.00000 0.00000 5 2 H 1S -0.35936 -0.36590 6 3 H 1S 0.35503 -0.37011 7 4 C 1S 0.00219 0.37366 8 1PX -0.49478 0.00290 9 1PY -0.00175 -0.29917 10 1PZ 0.00000 0.00000 11 5 H 1S -0.35936 -0.36590 12 6 H 1S 0.35503 -0.37011 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11654 2 1PX 0.00000 1.13785 3 1PY 0.06543 0.00000 1.03204 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.55396 0.69536 0.42387 0.00000 0.85678 6 3 H 1S 0.55397 -0.69533 0.42390 0.00000 -0.00536 7 4 C 1S 0.32494 -0.00001 -0.51261 0.00000 -0.00390 8 1PX 0.00001 0.11712 -0.00001 0.00000 -0.01161 9 1PY 0.51261 -0.00001 -0.60994 0.00000 -0.01651 10 1PZ 0.00000 0.00000 0.00000 1.00000 0.00000 11 5 H 1S -0.00390 0.01161 0.01651 0.00000 0.09112 12 6 H 1S -0.00391 -0.01161 0.01652 0.00000 -0.02600 6 7 8 9 10 6 3 H 1S 0.85678 7 4 C 1S -0.00391 1.11654 8 1PX 0.01161 0.00000 1.13785 9 1PY -0.01652 -0.06543 0.00000 1.03204 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00000 11 5 H 1S -0.02600 0.55396 -0.69536 -0.42387 0.00000 12 6 H 1S 0.09112 0.55397 0.69533 -0.42390 0.00000 11 12 11 5 H 1S 0.85678 12 6 H 1S -0.00536 0.85678 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11654 2 1PX 0.00000 1.13785 3 1PY 0.00000 0.00000 1.03204 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85678 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 0.85678 7 4 C 1S 0.00000 1.11654 8 1PX 0.00000 0.00000 1.13785 9 1PY 0.00000 0.00000 0.00000 1.03204 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 0.85678 12 6 H 1S 0.00000 0.85678 Gross orbital populations: 1 1 1 C 1S 1.11654 2 1PX 1.13785 3 1PY 1.03204 4 1PZ 1.00000 5 2 H 1S 0.85678 6 3 H 1S 0.85678 7 4 C 1S 1.11654 8 1PX 1.13785 9 1PY 1.03204 10 1PZ 1.00000 11 5 H 1S 0.85678 12 6 H 1S 0.85678 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286432 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856785 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856783 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.286432 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856785 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856783 Mulliken charges: 1 1 C -0.286432 2 H 0.143215 3 H 0.143217 4 C -0.286432 5 H 0.143215 6 H 0.143217 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 APT charges: 1 1 C -0.339228 2 H 0.169610 3 H 0.169618 4 C -0.339228 5 H 0.169610 6 H 0.169618 Sum of APT charges = 0.00000 APT 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= 2.749618568973D+01 E-N=-4.055937169081D+01 KE=-6.984989375925D+00 Symmetry AG KE=-3.704602600708D+00 Symmetry BG KE= 0.000000000000D+00 Symmetry AU KE=-6.935502530517D-01 Symmetry BU KE=-2.586836522165D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -0.987078 -0.958139 2 (BU)--O -0.756906 -0.745406 3 (BU)--O -0.588567 -0.548013 4 (AG)--O -0.531464 -0.456664 5 (AG)--O -0.442630 -0.437498 6 (AU)--O -0.392248 -0.346775 7 (BG)--V 0.042548 -0.210573 8 (BU)--V 0.200668 -0.204059 9 (BU)--V 0.210925 -0.127173 10 (BU)--V 0.231588 -0.190894 11 (AG)--V 0.238576 -0.160126 12 (AG)--V 0.239070 -0.189506 Total kinetic energy from orbitals=-6.984989375925D+00 Exact polarizability: 11.803 0.000 28.984 0.000 0.000 3.424 Approx polarizability: 7.623 0.000 20.774 0.000 0.000 2.129 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 --- -0.0004 -0.0002 -0.0001 14.1881 17.6902 30.1464 Low frequencies --- 838.0776 869.3095 1049.0258 Diagonal vibrational polarizability: 1.2550830 0.8706417 3.3568433 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 -- 838.0776 869.3095 1049.0258 Red. masses -- 1.0540 1.0078 1.5401 Frc consts -- 0.4362 0.4487 0.9986 IR Inten -- 22.5122 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.16 2 1 0.27 -0.42 0.00 0.00 0.00 0.50 0.00 0.00 -0.49 3 1 0.27 0.42 0.00 0.00 0.00 -0.50 0.00 0.00 -0.49 4 6 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 5 1 0.27 -0.42 0.00 0.00 0.00 0.50 0.00 0.00 0.49 6 1 0.27 0.42 0.00 0.00 0.00 -0.50 0.00 0.00 0.49 4 5 6 AU AG AG Frequencies -- 1068.0829 1131.5268 1323.8371 Red. masses -- 1.1607 1.5964 1.0103 Frc consts -- 0.7802 1.2043 1.0432 IR Inten -- 142.3010 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 0.01 0.00 2 1 0.00 0.00 0.50 -0.19 0.45 0.00 -0.27 0.42 0.00 3 1 0.00 0.00 0.50 -0.19 -0.45 0.00 0.27 0.42 0.00 4 6 0.00 0.00 -0.08 -0.16 0.00 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 0.50 0.19 -0.45 0.00 0.27 -0.42 0.00 6 1 0.00 0.00 0.50 0.19 0.45 0.00 -0.27 -0.42 0.00 7 8 9 BU AG AG Frequencies -- 1333.8282 1777.3531 2708.6904 Red. masses -- 1.1038 7.6134 1.0829 Frc consts -- 1.1570 14.1703 4.6811 IR Inten -- 26.2357 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 0.55 0.00 -0.06 0.00 0.00 2 1 0.31 -0.39 0.00 0.30 0.11 0.00 0.40 0.30 0.00 3 1 -0.31 -0.39 0.00 -0.30 0.11 0.00 0.40 -0.30 0.00 4 6 0.00 0.07 0.00 0.00 -0.55 0.00 0.06 0.00 0.00 5 1 0.31 -0.39 0.00 -0.30 -0.11 0.00 -0.40 -0.30 0.00 6 1 -0.31 -0.39 0.00 0.30 -0.11 0.00 -0.40 0.30 0.00 10 11 12 BU AG BU Frequencies -- 2742.6090 2783.2912 2788.2149 Red. masses -- 1.1050 1.0564 1.0551 Frc consts -- 4.8971 4.8215 4.8328 IR Inten -- 109.7171 0.0000 136.8695 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 -0.05 0.00 2 1 -0.40 -0.30 0.00 -0.42 -0.27 0.00 0.42 0.28 0.00 3 1 -0.40 0.30 0.00 0.42 -0.27 0.00 -0.42 0.28 0.00 4 6 0.07 0.00 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 5 1 -0.40 -0.30 0.00 0.42 0.27 0.00 0.42 0.28 0.00 6 1 -0.40 0.30 0.00 -0.42 0.27 0.00 -0.42 0.28 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 -- 11.71816 60.63252 72.35069 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) 7.39141 1.42850 1.19714 Rotational constants (GHZ): 154.01228 29.76523 24.94435 Zero-point vibrational energy 122101.9 (Joules/Mol) 29.18306 (Kcal/Mol) Vibrational temperatures: 1205.81 1250.74 1509.31 1536.73 1628.01 (Kelvin) 1904.70 1919.08 2557.21 3897.20 3946.00 4004.53 4011.61 Zero-point correction= 0.046506 (Hartree/Particle) Thermal correction to Energy= 0.049570 Thermal correction to Enthalpy= 0.050514 Thermal correction to Gibbs Free Energy= 0.024989 Sum of electronic and zero-point Energies= 0.071618 Sum of electronic and thermal Energies= 0.074681 Sum of electronic and thermal Enthalpies= 0.075625 Sum of electronic and thermal Free Energies= 0.050100 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.105 8.283 53.721 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 17.204 Vibrational 29.328 2.321 0.591 Q Log10(Q) Ln(Q) Total Bot 0.320512D-11 -11.494156 -26.466273 Total V=0 0.789130D+10 9.897148 22.789026 Vib (Bot) 0.428157D-21 -21.368397 -49.202552 Vib (V=0) 0.105416D+01 0.022908 0.052748 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.128328D+04 3.108320 7.157172 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013784 -0.000068546 0.000000000 2 1 -0.000062753 -0.000029993 0.000000000 3 1 0.000055247 -0.000029651 0.000000000 4 6 -0.000013784 0.000068546 0.000000000 5 1 0.000062753 0.000029993 0.000000000 6 1 -0.000055247 0.000029651 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068546 RMS 0.000038955 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000128190 RMS 0.000047687 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: R1 R2 R3 R4 R5 R1 0.27143 R2 0.01306 0.27144 R3 0.03150 0.03150 0.78743 R4 0.00117 0.00098 0.03150 0.27143 R5 0.00098 0.00117 0.03150 0.01306 0.27144 A1 0.00214 0.00214 -0.03311 -0.00064 -0.00064 A2 0.01855 -0.02069 0.01656 0.00207 -0.00143 A3 -0.02069 0.01855 0.01656 -0.00143 0.00207 A4 0.00207 -0.00143 0.01656 0.01855 -0.02069 A5 -0.00143 0.00207 0.01656 -0.02069 0.01855 A6 -0.00064 -0.00064 -0.03311 0.00214 0.00214 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.05944 A2 -0.02972 0.07326 A3 -0.02972 -0.04353 0.07325 A4 -0.00138 0.00342 -0.00204 0.07326 A5 -0.00138 -0.00204 0.00342 -0.04353 0.07325 A6 0.00276 -0.00138 -0.00138 -0.02972 -0.02972 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.05944 D1 0.00000 0.03228 D2 0.00000 0.00523 0.02421 D3 0.00000 0.00523 -0.01375 0.02421 D4 0.00000 -0.02182 0.00523 0.00523 0.03228 ITU= 0 Eigenvalues --- 0.02092 0.03795 0.05410 0.08491 0.08829 Eigenvalues --- 0.10309 0.10996 0.26641 0.27085 0.27933 Eigenvalues --- 0.28246 0.79977 Angle between quadratic step and forces= 35.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014342 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.32D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04430 -0.00007 0.00000 -0.00023 -0.00023 2.04407 R2 2.04426 -0.00006 0.00000 -0.00019 -0.00019 2.04407 R3 2.50849 -0.00013 0.00000 -0.00015 -0.00015 2.50835 R4 2.04430 -0.00007 0.00000 -0.00023 -0.00023 2.04407 R5 2.04426 -0.00006 0.00000 -0.00019 -0.00019 2.04407 A1 1.97264 -0.00001 0.00000 -0.00016 -0.00016 1.97248 A2 2.15523 0.00001 0.00000 0.00012 0.00012 2.15535 A3 2.15531 0.00000 0.00000 0.00004 0.00004 2.15535 A4 2.15523 0.00001 0.00000 0.00012 0.00012 2.15535 A5 2.15531 0.00000 0.00000 0.00004 0.00004 2.15535 A6 1.97264 -0.00001 0.00000 -0.00016 -0.00016 1.97248 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.000266 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-4.022519D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0818 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0818 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.3274 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.0818 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.0818 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 113.0239 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4858 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.4903 -DE/DX = 0.0 ! ! A4 A(1,4,5) 123.4858 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.4903 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.0239 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RPM6|ZDO|C2H4|RS5215|14-Nov-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,0.,0.663719,0.|H,0.902243,1.26058,0.|H,-0.90218, 1.260639,0.|C,0.,-0.663719,0.|H,-0.902243,-1.26058,0.|H,0.90218,-1.260 639,0.||Version=EM64W-G09RevD.01|State=1-AG|HF=0.0251114|RMSD=4.339e-0 10|RMSF=3.895e-005|ZeroPoint=0.0465062|Thermal=0.0495697|Dipole=0.,0., 0.|DipoleDeriv=-0.3360057,0.0000023,0.,0.0000109,-0.3267798,0.,0.,0.,- 0.3548991,0.1680001,0.1047556,0.,0.0347579,0.1633812,0.,0.,0.,0.177449 3,0.1680059,-0.1047579,0.,-0.0347688,0.1633978,0.,0.,0.,0.1774498,-0.3 360057,0.0000023,0.,0.0000109,-0.3267798,0.,0.,0.,-0.3548991,0.1680001 ,0.1047556,0.,0.0347579,0.1633812,0.,0.,0.,0.1774493,0.1680059,-0.1047 579,0.,-0.0347688,0.1633978,0.,0.,0.,0.1774498|Polar=11.8028638,0.0000 941,28.9844471,0.,0.,3.4241156|HyperPolar=0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .|PG=C02H [SGH(C2H4)]|NImag=0||0.41465837,-0.00001054,0.89337128,0.,0. ,0.13153718,-0.16950746,-0.08734773,0.,0.19542105,-0.08424140,-0.09061 124,0.,0.10686889,0.12201920,0.,0.,-0.04344141,0.,0.,0.02306390,-0.169 50127,0.08736063,0.,-0.02485715,0.00665536,0.,0.19541249,0.08425307,-0 .09062591,0.,-0.00665375,0.00623839,0.,-0.10688004,0.12203365,0.,0.,-0 .04343795,0.,0.,0.00863430,0.,0.,0.02306146,-0.07145608,0.00000077,0., -0.00209802,-0.02912586,0.,-0.00209560,0.02912396,0.,0.41465837,0.0000 0077,-0.64400695,0.,-0.01287918,-0.03406369,0.,0.01287605,-0.03406354, 0.,-0.00001054,0.89337128,0.,0.,-0.05703221,0.,0.,0.00618781,0.,0.,0.0 0618665,0.,0.,0.13153718,-0.00209802,-0.01287918,0.,-0.00025017,-0.000 07258,0.,0.00129178,0.00008437,0.,-0.16950746,-0.08734773,0.,0.1954210 5,-0.02912586,-0.03406369,0.,-0.00007258,-0.00306245,0.,-0.00008441,-0 .00052019,0.,-0.08424140,-0.09061124,0.,0.10686889,0.12201920,0.,0.,0. 00618781,0.,0.,0.00997450,0.,0.,-0.00441914,0.,0.,-0.04344141,0.,0.,0. 02306390,-0.00209560,0.01287605,0.,0.00129178,-0.00008441,0.,-0.000250 22,0.00007238,0.,-0.16950127,0.08736063,0.,-0.02485715,0.00665536,0.,0 .19541249,0.02912396,-0.03406354,0.,0.00008437,-0.00052019,0.,0.000072 38,-0.00306237,0.,0.08425307,-0.09062591,0.,-0.00665375,0.00623839,0., -0.10688004,0.12203365,0.,0.,0.00618665,0.,0.,-0.00441914,0.,0.,0.0099 7464,0.,0.,-0.04343795,0.,0.,0.00863430,0.,0.,0.02306146||-0.00001378, 0.00006855,0.,0.00006275,0.00002999,0.,-0.00005525,0.00002965,0.,0.000 01378,-0.00006855,0.,-0.00006275,-0.00002999,0.,0.00005525,-0.00002965 ,0.|||@ A MAN THINKING OR WORKING IS ALWAYS ALONE, LET HIM BE WHERE HE WILL. -- THOREAU Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 12:07:29 2017.