Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6940. 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 16-Mar-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\ethene .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 0.20904 -0.26132 0.00274 H 1.11119 0.33556 0.00274 H -0.69309 0.33557 0.00274 C 0.20904 -1.58864 0.00274 H -0.69311 -2.18552 0.00274 H 1.11118 -2.18553 0.00274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0817 estimate D2E/DX2 ! ! R2 R(1,3) 1.0817 estimate D2E/DX2 ! ! R3 R(1,4) 1.3273 estimate D2E/DX2 ! ! R4 R(4,5) 1.0817 estimate D2E/DX2 ! ! R5 R(4,6) 1.0817 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.02 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.4897 estimate D2E/DX2 ! ! A3 A(3,1,4) 123.4903 estimate D2E/DX2 ! ! A4 A(1,4,5) 123.4897 estimate D2E/DX2 ! ! A5 A(1,4,6) 123.4903 estimate D2E/DX2 ! ! A6 A(5,4,6) 113.02 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 0.209041 -0.261324 0.002737 2 1 0 1.111189 0.335562 0.002737 3 1 0 -0.693093 0.335565 0.002737 4 6 0 0.209041 -1.588639 0.002737 5 1 0 -0.693106 -2.185525 0.002737 6 1 0 1.111176 -2.185528 0.002737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081731 0.000000 3 H 1.081722 1.804282 0.000000 4 C 1.327315 2.125187 2.125184 0.000000 5 H 2.125187 3.100219 2.521090 1.081731 0.000000 6 H 2.125184 2.521090 3.100210 1.081722 1.804282 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): 154.0364134 29.7698181 24.9482075 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 1.254130902138 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 1.704811309625 2.382081464466 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 -1.704786837672 2.382088399761 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 -1.254130902138 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 -1.704811309625 -2.382081464466 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 1.704786837672 -2.382088399761 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 27.4971355836 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) = 0.251113654094E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-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 0.39604 -0.26653 -0.28408 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 -0.39604 0.26653 0.28408 11 12 (AG)--V (AG)--V Eigenvalues -- 0.23858 0.23909 1 1 C 1S 0.00091 0.37367 2 1PX 0.49479 -0.00120 3 1PY 0.00073 0.29918 4 1PZ 0.00000 0.00000 5 2 H 1S -0.35809 -0.36714 6 3 H 1S 0.35630 -0.36887 7 4 C 1S 0.00091 0.37367 8 1PX -0.49479 0.00120 9 1PY -0.00073 -0.29918 10 1PZ 0.00000 0.00000 11 5 H 1S -0.35809 -0.36714 12 6 H 1S 0.35630 -0.36887 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= 2.749713558358D+01 E-N=-4.056066522833D+01 KE=-6.985201941375D+00 Symmetry AG KE=-3.704718395065D+00 Symmetry BG KE= 0.000000000000D+00 Symmetry AU KE=-6.935816514127D-01 Symmetry BU KE=-2.586901894898D+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 -0.392281 -0.346791 7 (BG)--V 0.042560 -0.210559 8 (BU)--V 0.200672 -0.204055 9 (BU)--V 0.210935 -0.127177 10 (BU)--V 0.231618 -0.190846 11 (AG)--V 0.238585 -0.160115 12 (AG)--V 0.239090 -0.189487 Total kinetic energy from orbitals=-6.985201941375D+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 0.000003715 0.000076539 0.000000000 2 1 -0.000027501 -0.000007931 0.000000000 3 1 0.000024141 -0.000005970 0.000000000 4 6 -0.000003715 -0.000076539 0.000000000 5 1 0.000027501 0.000007931 0.000000000 6 1 -0.000024141 0.000005970 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076539 RMS 0.000028499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062638 RMS 0.000021465 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 0.35786 R2 0.00000 0.35787 R3 0.00000 0.00000 0.60144 R4 0.00000 0.00000 0.00000 0.35786 R5 0.00000 0.00000 0.00000 0.00000 0.35787 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 0.03050 D2 0.00000 0.00000 0.03050 D3 0.00000 0.00000 0.00000 0.03050 D4 0.00000 0.00000 0.00000 0.00000 0.03050 ITU= 0 Eigenvalues --- 0.03050 0.03050 0.03050 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.35786 0.35786 0.35787 Eigenvalues --- 0.35787 0.60144 RFO step: Lambda=-1.62481882D-08 EMin= 3.05023920D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.94D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04418 -0.00003 0.00000 -0.00008 -0.00008 2.04410 R2 2.04416 -0.00002 0.00000 -0.00007 -0.00007 2.04409 R3 2.50826 0.00006 0.00000 0.00010 0.00010 2.50837 R4 2.04418 -0.00003 0.00000 -0.00008 -0.00008 2.04410 R5 2.04416 -0.00002 0.00000 -0.00007 -0.00007 2.04409 A1 1.97257 -0.00001 0.00000 -0.00007 -0.00007 1.97250 A2 2.15530 0.00001 0.00000 0.00004 0.00004 2.15534 A3 2.15531 0.00001 0.00000 0.00003 0.00003 2.15535 A4 2.15530 0.00001 0.00000 0.00004 0.00004 2.15534 A5 2.15531 0.00001 0.00000 0.00003 0.00003 2.15535 A6 1.97257 -0.00001 0.00000 -0.00007 -0.00007 1.97250 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 0.000063 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000102 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-8.124094D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0817 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0817 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3273 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0817 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0817 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.02 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4897 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.4903 -DE/DX = 0.0 ! ! A4 A(1,4,5) 123.4897 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.4903 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.02 -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 0.209041 -0.261324 0.002737 2 1 0 1.111189 0.335562 0.002737 3 1 0 -0.693093 0.335565 0.002737 4 6 0 0.209041 -1.588639 0.002737 5 1 0 -0.693106 -2.185525 0.002737 6 1 0 1.111176 -2.185528 0.002737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081731 0.000000 3 H 1.081722 1.804282 0.000000 4 C 1.327315 2.125187 2.125184 0.000000 5 H 2.125187 3.100219 2.521090 1.081731 0.000000 6 H 2.125184 2.521090 3.100210 1.081722 1.804282 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): 154.0364134 29.7698181 24.9482075 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RPM6|ZDO|C2H4|NW1315|16-Mar-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,0.20904132,-0.26132404,0.0027365|H,1 .11118861,0.33556169,0.0027365|H,-0.69309302,0.33556536,0.0027365|C,0. 20904132,-1.58863902,0.0027365|H,-0.69310597,-2.18552475,0.0027365|H,1 .11117566,-2.18552842,0.0027365||Version=EM64W-G09RevD.01|State=1-AG|H F=0.0251114|RMSD=5.303e-009|RMSF=2.850e-005|Dipole=0.,0.,0.|PG=C02H [S GH(C2H4)]||@ CONTRAIWISE...CONTINUED TWEEDLEDEE, IF IT WAS SO, IT MIGHT BE, AND IF IT WERE SO, IT WOULD BE..... BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 16 11:26:05 2018. 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: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\ethene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.20904132,-0.26132404,0.0027365 H,0,1.11118861,0.33556169,0.0027365 H,0,-0.69309302,0.33556536,0.0027365 C,0,0.20904132,-1.58863902,0.0027365 H,0,-0.69310597,-2.18552475,0.0027365 H,0,1.11117566,-2.18552842,0.0027365 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0817 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0817 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3273 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0817 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0817 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.02 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.4897 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.4903 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 123.4897 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 123.4903 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 113.02 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 0.209041 -0.261324 0.002737 2 1 0 1.111189 0.335562 0.002737 3 1 0 -0.693093 0.335565 0.002737 4 6 0 0.209041 -1.588639 0.002737 5 1 0 -0.693106 -2.185525 0.002737 6 1 0 1.111176 -2.185528 0.002737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081731 0.000000 3 H 1.081722 1.804282 0.000000 4 C 1.327315 2.125187 2.125184 0.000000 5 H 2.125187 3.100219 2.521090 1.081731 0.000000 6 H 2.125184 2.521090 3.100210 1.081722 1.804282 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): 154.0364134 29.7698181 24.9482075 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 1.254130902138 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 1.704811309625 2.382081464466 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 -1.704786837672 2.382088399761 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 -1.254130902138 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 -1.704811309625 -2.382081464466 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 1.704786837672 -2.382088399761 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 27.4971355836 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: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\ethene.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) = 0.251113654094E-01 A.U. after 2 cycles NFock= 1 Conv=0.42D-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= 11 RMS=8.33D-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=2.00D-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=7.70D-09 NDo= 12 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. Isotropic polarizability for W= 0.000000 14.73 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 -- -0.98716 -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 0.39604 -0.26653 -0.28408 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 -0.39604 0.26653 0.28408 11 12 (AG)--V (AG)--V Eigenvalues -- 0.23858 0.23909 1 1 C 1S 0.00091 0.37367 2 1PX 0.49479 -0.00120 3 1PY 0.00073 0.29918 4 1PZ 0.00000 0.00000 5 2 H 1S -0.35809 -0.36714 6 3 H 1S 0.35630 -0.36887 7 4 C 1S 0.00091 0.37367 8 1PX -0.49479 0.00120 9 1PY -0.00073 -0.29918 10 1PZ 0.00000 0.00000 11 5 H 1S -0.35809 -0.36714 12 6 H 1S 0.35630 -0.36887 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 APT charges: 1 1 C -0.339235 2 H 0.169617 3 H 0.169617 4 C -0.339235 5 H 0.169617 6 H 0.169617 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= 2.749713558358D+01 E-N=-4.056066523226D+01 KE=-6.985201940825D+00 Symmetry AG KE=-3.704718395156D+00 Symmetry BG KE=-3.305971610384D-17 Symmetry AU KE=-6.935816514127D-01 Symmetry BU KE=-2.586901894256D+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 -0.392281 -0.346791 7 (BG)--V 0.042560 -0.210559 8 (BU)--V 0.200672 -0.204055 9 (BU)--V 0.210935 -0.127177 10 (BU)--V 0.231618 -0.190846 11 (AG)--V 0.238585 -0.160115 12 (AG)--V 0.239090 -0.189487 Total kinetic energy from orbitals=-6.985201940825D+00 Exact polarizability: 11.801 0.000 28.978 0.000 0.000 3.424 Approx polarizability: 7.622 0.000 20.768 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 --- -7.2382 -0.0004 -0.0002 -0.0001 4.2202 19.9672 Low frequencies --- 837.8562 869.1302 1048.8698 Diagonal vibrational polarizability: 1.2557937 0.8706523 3.3578035 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 -- 837.8562 869.1302 1048.8698 Red. masses -- 1.0540 1.0078 1.5402 Frc consts -- 0.4359 0.4485 0.9983 IR Inten -- 22.5205 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 -- 1067.9301 1131.4137 1323.7889 Red. masses -- 1.1607 1.5965 1.0103 Frc consts -- 0.7800 1.2041 1.0431 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 -- 1333.7541 1777.9259 2708.8995 Red. masses -- 1.1038 7.6131 1.0829 Frc consts -- 1.1569 14.1789 4.6818 IR Inten -- 26.2483 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 -- 2742.8287 2783.5520 2788.4740 Red. masses -- 1.1050 1.0564 1.0551 Frc consts -- 4.8979 4.8225 4.8337 IR Inten -- 109.7174 0.0000 136.8303 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 -- 11.71633 60.62319 72.33951 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) 7.39257 1.42872 1.19732 Rotational constants (GHZ): 154.03641 29.76982 24.94821 Zero-point vibrational energy 122105.4 (Joules/Mol) 29.18388 (Kcal/Mol) Vibrational temperatures: 1205.49 1250.48 1509.09 1536.51 1627.85 (Kelvin) 1904.63 1918.97 2558.04 3897.50 3946.31 4004.91 4011.99 Zero-point correction= 0.046507 (Hartree/Particle) Thermal correction to Energy= 0.049571 Thermal correction to Enthalpy= 0.050515 Thermal correction to Gibbs Free Energy= 0.024991 Sum of electronic and zero-point Energies= 0.071619 Sum of electronic and thermal Energies= 0.074683 Sum of electronic and thermal Enthalpies= 0.075627 Sum of electronic and thermal Free Energies= 0.050102 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.106 8.284 53.721 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 17.203 Vibrational 29.329 2.322 0.591 Q Log10(Q) Ln(Q) Total Bot 0.320005D-11 -11.494843 -26.467853 Total V=0 0.788981D+10 9.897067 22.788838 Vib (Bot) 0.427581D-21 -21.368982 -49.203899 Vib (V=0) 0.105421D+01 0.022927 0.052792 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.128298D+04 3.108219 7.156940 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003715 0.000076539 0.000000000 2 1 -0.000027501 -0.000007931 0.000000000 3 1 0.000024141 -0.000005969 0.000000000 4 6 -0.000003715 -0.000076539 0.000000000 5 1 0.000027501 0.000007931 0.000000000 6 1 -0.000024141 0.000005969 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076539 RMS 0.000028499 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062638 RMS 0.000021465 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 0.27148 R2 0.01307 0.27148 R3 0.03151 0.03151 0.78795 R4 0.00117 0.00098 0.03151 0.27148 R5 0.00098 0.00117 0.03151 0.01307 0.27148 A1 0.00214 0.00214 -0.03312 -0.00064 -0.00064 A2 0.01855 -0.02070 0.01656 0.00207 -0.00143 A3 -0.02070 0.01855 0.01656 -0.00143 0.00207 A4 0.00207 -0.00143 0.01656 0.01855 -0.02070 A5 -0.00143 0.00207 0.01656 -0.02070 0.01855 A6 -0.00064 -0.00064 -0.03312 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 0.05945 A2 -0.02972 0.07326 A3 -0.02972 -0.04354 0.07326 A4 -0.00138 0.00342 -0.00204 0.07326 A5 -0.00138 -0.00204 0.00342 -0.04354 0.07326 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 0.05945 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 0.03796 0.05411 0.08492 0.08830 Eigenvalues --- 0.10310 0.10997 0.26646 0.27090 0.27938 Eigenvalues --- 0.28252 0.80029 Angle between quadratic step and forces= 33.57 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.67D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04418 -0.00003 0.00000 -0.00011 -0.00011 2.04407 R2 2.04416 -0.00002 0.00000 -0.00009 -0.00009 2.04407 R3 2.50826 0.00006 0.00000 0.00008 0.00008 2.50835 R4 2.04418 -0.00003 0.00000 -0.00011 -0.00011 2.04407 R5 2.04416 -0.00002 0.00000 -0.00009 -0.00009 2.04407 A1 1.97257 -0.00001 0.00000 -0.00009 -0.00009 1.97248 A2 2.15530 0.00001 0.00000 0.00005 0.00005 2.15535 A3 2.15531 0.00001 0.00000 0.00004 0.00004 2.15535 A4 2.15530 0.00001 0.00000 0.00005 0.00005 2.15535 A5 2.15531 0.00001 0.00000 0.00004 0.00004 2.15535 A6 1.97257 -0.00001 0.00000 -0.00009 -0.00009 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 0.000063 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000135 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-9.137225D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0817 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0817 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3273 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0817 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0817 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.02 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4897 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.4903 -DE/DX = 0.0 ! ! A4 A(1,4,5) 123.4897 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.4903 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.02 -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-273|Freq|RPM6|ZDO|C2H4|NW1315|16-Mar-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,0.20904132,-0.26132404,0.0027365|H,1.11118861,0. 33556169,0.0027365|H,-0.69309302,0.33556536,0.0027365|C,0.20904132,-1. 58863902,0.0027365|H,-0.69310597,-2.18552475,0.0027365|H,1.11117566,-2 .18552842,0.0027365||Version=EM64W-G09RevD.01|State=1-AG|HF=0.0251114| RMSD=4.249e-010|RMSF=2.850e-005|ZeroPoint=0.0465075|Thermal=0.0495711| Dipole=0.,0.,0.|DipoleDeriv=-0.3360181,0.0000004,0.,0.0000018,-0.32678 65,0.,0.,0.,-0.3548991,0.168009,0.1047175,0.,0.034759,0.1633923,0.,0., 0.,0.1774496,0.1680093,-0.1047179,0.,-0.0347608,0.1633934,0.,0.,0.,0.1 774495,-0.3360181,0.0000004,0.,0.0000018,-0.3267865,0.,0.,0.,-0.354899 1,0.168009,0.1047175,0.,0.034759,0.1633923,0.,0.,0.,0.1774496,0.168009 3,-0.1047179,0.,-0.0347608,0.1633934,0.,0.,0.,0.1774495|Polar=11.80051 99,0.0001059,28.9775158,0.,0.,3.4236282|HyperPolar=0.,0.,0.,0.,0.,0.,0 .,0.,0.,0.|PG=C02H [SGH(C2H4)]|NImag=0||0.41462925,-0.00000371,0.89387 928,0.,0.,0.13146720,-0.16951638,-0.08737596,0.,0.19543608,-0.08426758 ,-0.09062354,0.,0.10690246,0.12204265,0.,0.,-0.04343364,0.,0.,0.023049 88,-0.16951768,0.08737974,0.,-0.02486417,0.00665471,0.,0.19543709,0.08 427115,-0.09062565,0.,-0.00665460,0.00623925,0.,-0.10690609,0.12204522 ,0.,0.,-0.04343222,0.,0.,0.00863643,0.,0.,0.02304839,-0.07140075,0.000 00017,0.,-0.00209740,-0.02913251,0.,-0.00209710,0.02913249,0.,0.414629 25,0.00000017,-0.64447956,0.,-0.01288369,-0.03407507,0.,0.01288346,-0. 03407550,0.,-0.00000371,0.89387928,0.,0.,-0.05698353,0.,0.,0.00619116, 0.,0.,0.00619111,0.,0.,0.13146720,-0.00209740,-0.01288369,0.,-0.000250 00,-0.00007262,0.,0.00129190,0.00008443,0.,-0.16951638,-0.08737596,0., 0.19543608,-0.02913251,-0.03407507,0.,-0.00007262,-0.00306280,0.,-0.00 008444,-0.00052046,0.,-0.08426758,-0.09062354,0.,0.10690246,0.12204265 ,0.,0.,0.00619116,0.,0.,0.00997679,0.,0.,-0.00442065,0.,0.,-0.04343364 ,0.,0.,0.02304988,-0.00209710,0.01288346,0.,0.00129190,-0.00008444,0., -0.00025001,0.00007261,0.,-0.16951768,0.08737974,0.,-0.02486417,0.0066 5471,0.,0.19543709,0.02913249,-0.03407550,0.,0.00008443,-0.00052046,0. ,0.00007261,-0.00306283,0.,0.08427115,-0.09062565,0.,-0.00665460,0.006 23925,0.,-0.10690609,0.12204522,0.,0.,0.00619111,0.,0.,-0.00442065,0., 0.,0.00997690,0.,0.,-0.04343222,0.,0.,0.00863643,0.,0.,0.02304839||-0. 00000371,-0.00007654,0.,0.00002750,0.00000793,0.,-0.00002414,0.0000059 7,0.,0.00000371,0.00007654,0.,-0.00002750,-0.00000793,0.,0.00002414,-0 .00000597,0.|||@ CONTRAIWISE...CONTINUED TWEEDLEDEE, IF IT WAS SO, IT MIGHT BE, AND IF IT WERE SO, IT WOULD BE..... BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS 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 Fri Mar 16 11:26:10 2018.