Entering Link 1 = C:\G09W\l1.exe PID= 11200. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 27-Jan-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 1\eth1pop.c hk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint -------------------------------------------------------------------- 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 5.0774 2.36842 0. H 5.97955 2.96531 0. H 4.17527 2.96531 0. C 5.0774 1.04111 0. H 4.17525 0.44422 0. H 5.97953 0.44422 0. 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) 113.0199 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) 113.0199 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 5.077399 2.368421 0.000000 2 1 0 5.979546 2.965307 0.000000 3 1 0 4.175265 2.965311 0.000000 4 6 0 5.077399 1.041107 0.000000 5 1 0 4.175252 0.444221 0.000000 6 1 0 5.979533 0.444217 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081731 0.000000 3 H 1.081722 1.804281 0.000000 4 C 1.327314 2.125186 2.125184 0.000000 5 H 2.125186 3.100218 2.521090 1.081731 0.000000 6 H 2.125184 2.521090 3.100209 1.081722 1.804281 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.663657 0.000000 2 1 0 0.902147 1.260543 0.000000 3 1 0 -0.902134 1.260547 0.000000 4 6 0 0.000000 -0.663657 0.000000 5 1 0 -0.902147 -1.260543 0.000000 6 1 0 0.902134 -1.260547 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0365210 29.7698464 24.9482303 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 1.254129976172 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 1.704810761604 2.382081048726 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -1.704786195165 2.382088607631 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 0.000000000000 -1.254129976172 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -1.704810761604 -2.382081048726 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 1.704786195165 -2.382088607631 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 5 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of BG symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 5 symmetry adapted cartesian basis functions of BU symmetry. There are 5 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of BG symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 5 symmetry adapted basis functions of BU symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4971398960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 1.00D+00 NBF= 5 1 1 5 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 5 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (AG) (BU) The electronic state of the initial guess is 1-AG. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884413. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=4 I1= 1 I= 8 J= 3 Cut=1.00D-07 Err=2.31D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.251113654872E-01 A.U. after 9 cycles NFock= 8 Conv=0.52D-08 -V/T= 1.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (BU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -0.98716 -0.75694 -0.58859 -0.53149 -0.44262 Alpha occ. eigenvalues -- -0.39228 Alpha virt. eigenvalues -- 0.04256 0.20067 0.21093 0.23162 0.23858 Alpha virt. eigenvalues -- 0.23909 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (BU)--O (AG)--O (AG)--O Eigenvalues -- -0.98716 -0.75694 -0.58859 -0.53149 -0.44262 1 1 C 1S 0.60030 0.44484 0.00000 -0.00198 0.00000 2 1PX 0.00000 0.00000 0.56014 -0.00001 0.50516 3 1PY -0.18421 0.32487 0.00000 0.61364 0.00001 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.22989 0.31351 0.30516 0.24843 0.34987 6 3 H 1S 0.22990 0.31352 -0.30516 0.24844 -0.34987 7 4 C 1S 0.60030 -0.44484 0.00000 -0.00198 0.00000 8 1PX 0.00000 0.00000 0.56014 0.00001 -0.50516 9 1PY 0.18421 0.32487 0.00000 -0.61364 -0.00001 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.22989 -0.31351 -0.30516 0.24843 0.34987 12 6 H 1S 0.22990 -0.31352 0.30516 0.24844 -0.34987 6 7 8 9 10 (AU)--O (BG)--V (BU)--V (BU)--V (BU)--V Eigenvalues -- -0.39228 0.04256 0.20067 0.21093 0.23162 1 1 C 1S 0.00000 0.00000 0.00001 -0.05917 0.54646 2 1PX 0.00000 0.00000 0.43156 -0.00004 -0.00001 3 1PY 0.00000 0.00000 0.00005 0.59537 -0.19999 4 1PZ 0.70711 0.70711 0.00000 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 -0.39611 -0.26645 -0.28406 6 3 H 1S 0.00000 0.00000 0.39605 -0.26653 -0.28407 7 4 C 1S 0.00000 0.00000 -0.00001 0.05917 -0.54646 8 1PX 0.00000 0.00000 0.43156 -0.00004 -0.00001 9 1PY 0.00000 0.00000 0.00005 0.59537 -0.19999 10 1PZ 0.70711 -0.70711 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.39611 0.26645 0.28406 12 6 H 1S 0.00000 0.00000 -0.39605 0.26653 0.28407 11 12 (AG)--V (AG)--V Eigenvalues -- 0.23858 0.23909 1 1 C 1S 0.00089 0.37367 2 1PX 0.49479 -0.00118 3 1PY 0.00072 0.29918 4 1PZ 0.00000 0.00000 5 2 H 1S -0.35808 -0.36715 6 3 H 1S 0.35632 -0.36886 7 4 C 1S 0.00089 0.37367 8 1PX -0.49479 0.00118 9 1PY -0.00072 -0.29918 10 1PZ 0.00000 0.00000 11 5 H 1S -0.35808 -0.36715 12 6 H 1S 0.35632 -0.36886 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11649 2 1PX 0.00000 1.13788 3 1PY 0.06543 0.00000 1.03206 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.55395 0.69534 0.42390 0.00000 0.85679 6 3 H 1S 0.55396 -0.69534 0.42390 0.00000 -0.00534 7 4 C 1S 0.32497 0.00000 -0.51262 0.00000 -0.00389 8 1PX 0.00000 0.11715 0.00000 0.00000 -0.01161 9 1PY 0.51262 0.00000 -0.60990 0.00000 -0.01650 10 1PZ 0.00000 0.00000 0.00000 1.00000 0.00000 11 5 H 1S -0.00389 0.01161 0.01650 0.00000 0.09114 12 6 H 1S -0.00389 -0.01161 0.01650 0.00000 -0.02601 6 7 8 9 10 6 3 H 1S 0.85679 7 4 C 1S -0.00389 1.11649 8 1PX 0.01161 0.00000 1.13788 9 1PY -0.01650 -0.06543 0.00000 1.03206 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00000 11 5 H 1S -0.02601 0.55395 -0.69534 -0.42390 0.00000 12 6 H 1S 0.09114 0.55396 0.69534 -0.42390 0.00000 11 12 11 5 H 1S 0.85679 12 6 H 1S -0.00534 0.85679 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11649 2 1PX 0.00000 1.13788 3 1PY 0.00000 0.00000 1.03206 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85679 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85679 7 4 C 1S 0.00000 1.11649 8 1PX 0.00000 0.00000 1.13788 9 1PY 0.00000 0.00000 0.00000 1.03206 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 11 5 H 1S 0.85679 12 6 H 1S 0.00000 0.85679 Gross orbital populations: 1 1 1 C 1S 1.11649 2 1PX 1.13788 3 1PY 1.03206 4 1PZ 1.00000 5 2 H 1S 0.85679 6 3 H 1S 0.85679 7 4 C 1S 1.11649 8 1PX 1.13788 9 1PY 1.03206 10 1PZ 1.00000 11 5 H 1S 0.85679 12 6 H 1S 0.85679 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286427 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856786 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856787 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.286427 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856786 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856787 Mulliken charges: 1 1 C -0.286427 2 H 0.143214 3 H 0.143213 4 C -0.286427 5 H 0.143214 6 H 0.143213 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.749713989597D+01 E-N=-4.056067152294D+01 KE=-6.985202764482D+00 Symmetry AG KE=-3.704718914233D+00 Symmetry BG KE= 1.652984929504D-17 Symmetry AU KE=-6.935818974032D-01 Symmetry BU KE=-2.586901952846D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -0.987162 -0.958205 2 (BU)--O -0.756941 -0.745426 3 (BU)--O -0.588594 -0.548025 4 (AG)--O -0.531488 -0.456670 5 (AG)--O -0.442625 -0.437484 6 (AU)--O -0.392282 -0.346791 7 (BG)--V 0.042561 -0.210559 8 (BU)--V 0.200672 -0.204055 9 (BU)--V 0.210935 -0.127178 10 (BU)--V 0.231618 -0.190845 11 (AG)--V 0.238585 -0.160115 12 (AG)--V 0.239090 -0.189487 Total kinetic energy from orbitals=-6.985202764482D+00 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 0.000003696 0.000077864 0.000000000 2 1 -0.000027400 -0.000007879 0.000000000 3 1 0.000024095 -0.000005980 0.000000000 4 6 -0.000003696 -0.000077864 0.000000000 5 1 0.000027400 0.000007879 0.000000000 6 1 -0.000024095 0.000005980 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077864 RMS 0.000028878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064004 RMS 0.000021705 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 0.60145 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 0.60145 RFO step: Lambda=-1.64795302D-08 EMin= 3.05025217D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.22D-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 0.00011 0.00011 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 0.000064 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000102 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-8.239765D-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) 113.0199 -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) 113.0199 -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 5.077399 2.368421 0.000000 2 1 0 5.979546 2.965307 0.000000 3 1 0 4.175265 2.965311 0.000000 4 6 0 5.077399 1.041107 0.000000 5 1 0 4.175252 0.444221 0.000000 6 1 0 5.979533 0.444217 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081731 0.000000 3 H 1.081722 1.804281 0.000000 4 C 1.327314 2.125186 2.125184 0.000000 5 H 2.125186 3.100218 2.521090 1.081731 0.000000 6 H 2.125184 2.521090 3.100209 1.081722 1.804281 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.663657 0.000000 2 1 0 0.902147 1.260543 0.000000 3 1 0 -0.902134 1.260547 0.000000 4 6 0 0.000000 -0.663657 0.000000 5 1 0 -0.902147 -1.260543 0.000000 6 1 0 0.902134 -1.260547 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0365210 29.7698464 24.9482303 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RPM6|ZDO|C2H4|HRC115|27-Jan-2018|0 ||# opt pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint ||Title Card Required||0,1|C,5.07739934,2.36842102,0.|H,5.97954634,2.9 6530702,0.|H,4.17526534,2.96531102,0.|C,5.07739934,1.04110702,0.|H,4.1 7525234,0.44422102,0.|H,5.97953334,0.44421702,0.||Version=EM64W-G09Rev D.01|State=1-AG|HF=0.0251114|RMSD=5.206e-009|RMSF=2.888e-005|Dipole=0. ,0.,0.|PG=C02H [SGH(C2H4)]||@ HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 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 Sat Jan 27 19:00:26 2018.