Entering Link 1 = C:\G09W\l1.exe PID= 12384. 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 15-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_min_Ethylene_MO .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint opt=n oeigen ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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. -0.66372 H 0. 0.90221 -1.26061 C 0. 0. 0.66372 H 0. -0.90221 1.26061 H 0. -0.90221 -1.26061 H 0. 0.90221 1.26061 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) 1.3274 estimate D2E/DX2 ! ! R3 R(1,5) 1.0818 estimate D2E/DX2 ! ! R4 R(3,4) 1.0818 estimate D2E/DX2 ! ! R5 R(3,6) 1.0818 estimate D2E/DX2 ! ! A1 A(2,1,3) 123.4882 estimate D2E/DX2 ! ! A2 A(2,1,5) 113.0236 estimate D2E/DX2 ! ! A3 A(3,1,5) 123.4882 estimate D2E/DX2 ! ! A4 A(1,3,4) 123.4882 estimate D2E/DX2 ! ! A5 A(1,3,6) 123.4882 estimate D2E/DX2 ! ! A6 A(4,3,6) 113.0236 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,3,6) 0.0 estimate D2E/DX2 ! ! D3 D(5,1,3,4) 0.0 estimate D2E/DX2 ! ! D4 D(5,1,3,6) 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 0.000000 -0.663722 2 1 0 0.000000 0.902208 -1.260613 3 6 0 0.000000 0.000000 0.663722 4 1 0 0.000000 -0.902208 1.260613 5 1 0 0.000000 -0.902208 -1.260613 6 1 0 0.000000 0.902208 1.260613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081785 0.000000 3 C 1.327444 2.125334 0.000000 4 H 2.125334 3.100403 1.081785 0.000000 5 H 1.081785 1.804416 2.125334 2.521226 0.000000 6 H 2.125334 2.521226 1.081785 1.804416 3.100403 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.663722 2 1 0 0.000000 0.902208 1.260613 3 6 0 0.000000 0.000000 -0.663722 4 1 0 0.000000 -0.902208 -1.260613 5 1 0 0.000000 -0.902208 1.260613 6 1 0 0.000000 0.902208 -1.260613 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0134729 29.7650040 24.9442248 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 0.000000000000 1.254252808371 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 0.000000000000 1.704926034898 2.382213329555 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 C3 Shell 3 SP 6 bf 6 - 9 0.000000000000 0.000000000000 -1.254252808371 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 H4 Shell 4 S 6 bf 10 - 10 0.000000000000 -1.704926034898 -2.382213329555 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 H5 Shell 5 S 6 bf 11 - 11 0.000000000000 -1.704926034898 2.382213329555 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 0.000000000000 1.704926034898 -2.382213329555 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 3 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 2 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 3 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 2 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4961733339 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= 7.07D-01 NBF= 3 0 1 2 0 3 2 1 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 2 0 3 2 1 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (B3G) (AG) (B1U) 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=884429. 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=3 I1= 1 I= 4 J= 1 Cut=1.00D-07 Err=5.22D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.251113961359E-01 A.U. after 9 cycles NFock= 8 Conv=0.19D-08 -V/T= 1.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (B1U) (B3G) (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 (B1U)--O (B2U)--O (AG)--O (B3G)--O Eigenvalues -- -0.98708 -0.75691 -0.58857 -0.53146 -0.44263 1 1 C 1S 0.60030 0.44486 0.00000 -0.00199 0.00000 2 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 3 1PY 0.00000 0.00000 0.56013 0.00000 0.50516 4 1PZ -0.18420 0.32484 0.00000 0.61365 0.00000 5 2 H 1S 0.22990 0.31351 0.30517 0.24843 0.34987 6 3 C 1S 0.60030 -0.44486 0.00000 -0.00199 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.56013 0.00000 -0.50516 9 1PZ 0.18420 0.32484 0.00000 -0.61365 0.00000 10 4 H 1S 0.22990 -0.31351 -0.30517 0.24843 0.34987 11 5 H 1S 0.22990 0.31351 -0.30517 0.24843 -0.34987 12 6 H 1S 0.22990 -0.31351 0.30517 0.24843 -0.34987 6 7 8 9 10 (B3U)--O (B2G)--V (B2U)--V (B1U)--V (B1U)--V Eigenvalues -- -0.39225 0.04255 0.20067 0.21093 0.23159 1 1 C 1S 0.00000 0.00000 0.00000 -0.05929 0.54643 2 1PX 0.70711 0.70711 0.00000 0.00000 0.00000 3 1PY 0.00000 0.00000 0.43157 0.00000 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.59543 -0.19986 5 2 H 1S 0.00000 0.00000 -0.39607 -0.26641 -0.28414 6 3 C 1S 0.00000 0.00000 0.00000 0.05929 -0.54643 7 1PX 0.70711 -0.70711 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.43157 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.59543 -0.19986 10 4 H 1S 0.00000 0.00000 0.39607 0.26641 0.28414 11 5 H 1S 0.00000 0.00000 0.39607 -0.26641 -0.28414 12 6 H 1S 0.00000 0.00000 -0.39607 0.26641 0.28414 11 12 (B3G)--V (AG)--V Eigenvalues -- 0.23858 0.23907 1 1 C 1S 0.00000 0.37367 2 1PX 0.00000 0.00000 3 1PY 0.49479 0.00000 4 1PZ 0.00000 0.29918 5 2 H 1S -0.35720 -0.36801 6 3 C 1S 0.00000 0.37367 7 1PX 0.00000 0.00000 8 1PY -0.49479 0.00000 9 1PZ 0.00000 -0.29918 10 4 H 1S -0.35720 -0.36801 11 5 H 1S 0.35720 -0.36801 12 6 H 1S 0.35720 -0.36801 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11654 2 1PX 0.00000 1.00000 3 1PY 0.00000 0.00000 1.13786 4 1PZ 0.06543 0.00000 0.00000 1.03203 5 2 H 1S 0.55397 0.00000 0.69534 0.42388 0.85678 6 3 C 1S 0.32494 0.00000 0.00000 -0.51261 -0.00391 7 1PX 0.00000 1.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.11712 0.00000 -0.01161 9 1PZ 0.51261 0.00000 0.00000 -0.60994 -0.01652 10 4 H 1S -0.00391 0.00000 0.01161 0.01652 0.09112 11 5 H 1S 0.55397 0.00000 -0.69534 0.42388 -0.00536 12 6 H 1S -0.00391 0.00000 -0.01161 0.01652 -0.02600 6 7 8 9 10 6 3 C 1S 1.11654 7 1PX 0.00000 1.00000 8 1PY 0.00000 0.00000 1.13786 9 1PZ -0.06543 0.00000 0.00000 1.03203 10 4 H 1S 0.55397 0.00000 -0.69534 -0.42388 0.85678 11 5 H 1S -0.00391 0.00000 0.01161 -0.01652 -0.02600 12 6 H 1S 0.55397 0.00000 0.69534 -0.42388 -0.00536 11 12 11 5 H 1S 0.85678 12 6 H 1S 0.09112 0.85678 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11654 2 1PX 0.00000 1.00000 3 1PY 0.00000 0.00000 1.13786 4 1PZ 0.00000 0.00000 0.00000 1.03203 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85678 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 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 C 1S 1.11654 7 1PX 0.00000 1.00000 8 1PY 0.00000 0.00000 1.13786 9 1PZ 0.00000 0.00000 0.00000 1.03203 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85678 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 1.00000 3 1PY 1.13786 4 1PZ 1.03203 5 2 H 1S 0.85678 6 3 C 1S 1.11654 7 1PX 1.00000 8 1PY 1.13786 9 1PZ 1.03203 10 4 H 1S 0.85678 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 4.286431 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856784 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.286431 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856784 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856784 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856784 Mulliken charges: 1 1 C -0.286431 2 H 0.143216 3 C -0.286431 4 H 0.143216 5 H 0.143216 6 H 0.143216 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 3 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= 2.749617333393D+01 E-N=-4.055934692176D+01 KE=-6.984989422005D+00 Symmetry AG KE=-2.829605292465D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 0.000000000000D+00 Symmetry B3G KE=-8.749970086752D-01 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE=-1.490814652996D+00 Symmetry B2U KE=-1.096023707118D+00 Symmetry B3U KE=-6.935487607509D-01 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -0.987077 -0.958138 2 (B1U)--O -0.756908 -0.745407 3 (B2U)--O -0.588566 -0.548012 4 (AG)--O -0.531464 -0.456665 5 (B3G)--O -0.442631 -0.437499 6 (B3U)--O -0.392247 -0.346774 7 (B2G)--V 0.042547 -0.210573 8 (B2U)--V 0.200669 -0.204059 9 (B1U)--V 0.210925 -0.127166 10 (B1U)--V 0.231587 -0.190901 11 (B3G)--V 0.238576 -0.160125 12 (AG)--V 0.239071 -0.189507 Total kinetic energy from orbitals=-6.984989422005D+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 0.000000000 0.000000000 0.000077495 2 1 0.000000000 -0.000057773 0.000029711 3 6 0.000000000 0.000000000 -0.000077495 4 1 0.000000000 0.000057773 -0.000029711 5 1 0.000000000 0.000057773 0.000029711 6 1 0.000000000 -0.000057773 -0.000029711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077495 RMS 0.000040065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136918 RMS 0.000048791 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 0.35780 R2 0.00000 0.60113 R3 0.00000 0.00000 0.35780 R4 0.00000 0.00000 0.00000 0.35780 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 0.35780 0.35780 0.35780 Eigenvalues --- 0.35780 0.60113 RFO step: Lambda=-7.95603715D-08 EMin= 3.04853252D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.68D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04428 -0.00006 0.00000 -0.00018 -0.00018 2.04410 R2 2.50851 -0.00014 0.00000 -0.00023 -0.00023 2.50828 R3 2.04428 -0.00006 0.00000 -0.00018 -0.00018 2.04410 R4 2.04428 -0.00006 0.00000 -0.00018 -0.00018 2.04410 R5 2.04428 -0.00006 0.00000 -0.00018 -0.00018 2.04410 A1 2.15528 0.00000 0.00000 0.00003 0.00003 2.15531 A2 1.97263 -0.00001 0.00000 -0.00006 -0.00006 1.97257 A3 2.15528 0.00000 0.00000 0.00003 0.00003 2.15531 A4 2.15528 0.00000 0.00000 0.00003 0.00003 2.15531 A5 2.15528 0.00000 0.00000 0.00003 0.00003 2.15531 A6 1.97263 -0.00001 0.00000 -0.00006 -0.00006 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 0.000137 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000185 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-3.978019D-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) 1.3274 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0818 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.0818 -DE/DX = -0.0001 ! ! R5 R(3,6) 1.0818 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 123.4882 -DE/DX = 0.0 ! ! A2 A(2,1,5) 113.0236 -DE/DX = 0.0 ! ! A3 A(3,1,5) 123.4882 -DE/DX = 0.0 ! ! A4 A(1,3,4) 123.4882 -DE/DX = 0.0 ! ! A5 A(1,3,6) 123.4882 -DE/DX = 0.0 ! ! A6 A(4,3,6) 113.0236 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) 0.0 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 0.0 -DE/DX = 0.0 ! ! D4 D(5,1,3,6) 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 0.000000 -0.663722 2 1 0 0.000000 0.902208 -1.260613 3 6 0 0.000000 0.000000 0.663722 4 1 0 0.000000 -0.902208 1.260613 5 1 0 0.000000 -0.902208 -1.260613 6 1 0 0.000000 0.902208 1.260613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081785 0.000000 3 C 1.327444 2.125334 0.000000 4 H 2.125334 3.100403 1.081785 0.000000 5 H 1.081785 1.804416 2.125334 2.521226 0.000000 6 H 2.125334 2.521226 1.081785 1.804416 3.100403 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.663722 2 1 0 0.000000 0.902208 1.260613 3 6 0 0.000000 0.000000 -0.663722 4 1 0 0.000000 -0.902208 -1.260613 5 1 0 0.000000 -0.902208 1.260613 6 1 0 0.000000 0.902208 -1.260613 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0134729 29.7650040 24.9442248 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RPM6|ZDO|C2H4|NA2615|15-Dec-2017|0 ||# pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint opt =noeigen||Title Card Required||0,1|C,0.,0.,-0.663722|H,0.,0.902208,-1. 260613|C,0.,0.,0.663722|H,0.,-0.902208,1.260613|H,0.,-0.902208,-1.2606 13|H,0.,0.902208,1.260613||Version=EM64W-G09RevD.01|State=1-AG|HF=0.02 51114|RMSD=1.869e-009|RMSF=4.006e-005|Dipole=0.,0.,0.|PG=D02H [C2"(C1. C1),SG(H4)]||@ IT IS A CAPITAL MISTAKE TO THEORIZE BEFORE ONE HAS DATA. INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES 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 Dec 15 14:17:21 2017.