Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5264. 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 29-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-opteth ene-gfprint.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen pm6 geom=connectivity integral=grid=ultrafine pop=full g fprint ---------------------------------------------------------------------- 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. 0.66366 C 0. 0. -0.66366 H 0. 0.90215 1.26054 H 0. -0.90215 1.26054 H 0. 0.90215 -1.26054 H 0. -0.90215 -1.26054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3273 estimate D2E/DX2 ! ! R2 R(1,3) 1.0817 estimate D2E/DX2 ! ! R3 R(1,4) 1.0817 estimate D2E/DX2 ! ! R4 R(2,5) 1.0817 estimate D2E/DX2 ! ! R5 R(2,6) 1.0817 estimate D2E/DX2 ! ! A1 A(2,1,3) 123.4898 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.4898 estimate D2E/DX2 ! ! A3 A(3,1,4) 113.0203 estimate D2E/DX2 ! ! A4 A(1,2,5) 123.4898 estimate D2E/DX2 ! ! A5 A(1,2,6) 123.4898 estimate D2E/DX2 ! ! A6 A(5,2,6) 113.0203 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 180.0 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 180.0 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 0.0 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 0.663658 2 6 0 0.000000 0.000000 -0.663658 3 1 0 0.000000 0.902146 1.260545 4 1 0 0.000000 -0.902146 1.260545 5 1 0 0.000000 0.902146 -1.260545 6 1 0 0.000000 -0.902146 -1.260545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327315 0.000000 3 H 1.081731 2.125188 0.000000 4 H 1.081731 2.125188 1.804292 0.000000 5 H 2.125188 1.081731 2.521090 3.100220 0.000000 6 H 2.125188 1.081731 3.100220 2.521090 1.804292 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 0.663658 2 6 0 0.000000 0.000000 -0.663658 3 1 0 0.000000 0.902146 1.260545 4 1 0 0.000000 -0.902146 1.260545 5 1 0 0.000000 0.902146 -1.260545 6 1 0 0.000000 -0.902146 -1.260545 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0346906 29.7698111 24.9481574 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 0.000000000000 1.254131317878 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 C2 Shell 2 SP 6 bf 5 - 8 0.000000000000 0.000000000000 -1.254131317878 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 H3 Shell 3 S 6 bf 9 - 9 0.000000000000 1.704808607317 2.382084374644 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 H4 Shell 4 S 6 bf 10 - 10 0.000000000000 -1.704808607317 2.382084374644 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 1.704808607317 -2.382084374644 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 -1.704808607317 -2.382084374644 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 27.4971099670 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) = 0.251113663181E-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 -- -0.98716 -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 (B1U)--O (B2U)--O (AG)--O (B3G)--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 0.00000 0.00000 0.00000 3 1PY 0.00000 0.00000 0.56014 0.00000 0.50516 4 1PZ -0.18421 0.32487 0.00000 0.61364 0.00000 5 2 C 1S 0.60030 -0.44484 0.00000 -0.00198 0.00000 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.56014 0.00000 -0.50516 8 1PZ 0.18421 0.32487 0.00000 -0.61364 0.00000 9 3 H 1S 0.22990 0.31351 0.30516 0.24844 0.34987 10 4 H 1S 0.22990 0.31351 -0.30516 0.24844 -0.34987 11 5 H 1S 0.22990 -0.31351 0.30516 0.24844 -0.34987 12 6 H 1S 0.22990 -0.31351 -0.30516 0.24844 0.34987 6 7 8 9 10 (B3U)--O (B2G)--V (B2U)--V (B1U)--V (B1U)--V Eigenvalues -- -0.39228 0.04256 0.20067 0.21093 0.23162 1 1 C 1S 0.00000 0.00000 0.00000 -0.05915 0.54646 2 1PX 0.70711 0.70711 0.00000 0.00000 0.00000 3 1PY 0.00000 0.00000 0.43156 0.00000 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.59536 -0.20001 5 2 C 1S 0.00000 0.00000 0.00000 0.05915 -0.54646 6 1PX 0.70711 -0.70711 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.43156 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.59536 -0.20001 9 3 H 1S 0.00000 0.00000 -0.39608 -0.26650 -0.28406 10 4 H 1S 0.00000 0.00000 0.39608 -0.26650 -0.28406 11 5 H 1S 0.00000 0.00000 -0.39608 0.26650 0.28406 12 6 H 1S 0.00000 0.00000 0.39608 0.26650 0.28406 11 12 (B3G)--V (AG)--V Eigenvalues -- 0.23858 0.23909 1 1 C 1S 0.00000 0.37368 2 1PX 0.00000 0.00000 3 1PY 0.49479 0.00000 4 1PZ 0.00000 0.29918 5 2 C 1S 0.00000 0.37368 6 1PX 0.00000 0.00000 7 1PY -0.49479 0.00000 8 1PZ 0.00000 -0.29918 9 3 H 1S -0.35720 -0.36801 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 1.11650 2 1PX 0.00000 1.00000 3 1PY 0.00000 0.00000 1.13787 4 1PZ 0.06543 0.00000 0.00000 1.03206 5 2 C 1S 0.32497 0.00000 0.00000 -0.51262 1.11650 6 1PX 0.00000 1.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.11715 0.00000 0.00000 8 1PZ 0.51262 0.00000 0.00000 -0.60990 -0.06543 9 3 H 1S 0.55395 0.00000 0.69534 0.42390 -0.00389 10 4 H 1S 0.55395 0.00000 -0.69534 0.42390 -0.00389 11 5 H 1S -0.00389 0.00000 -0.01161 0.01650 0.55395 12 6 H 1S -0.00389 0.00000 0.01161 0.01650 0.55395 6 7 8 9 10 6 1PX 1.00000 7 1PY 0.00000 1.13787 8 1PZ 0.00000 0.00000 1.03206 9 3 H 1S 0.00000 -0.01161 -0.01650 0.85679 10 4 H 1S 0.00000 0.01161 -0.01650 -0.00534 0.85679 11 5 H 1S 0.00000 0.69534 -0.42390 -0.02601 0.09114 12 6 H 1S 0.00000 -0.69534 -0.42390 0.09114 -0.02601 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 1.11650 2 1PX 0.00000 1.00000 3 1PY 0.00000 0.00000 1.13787 4 1PZ 0.00000 0.00000 0.00000 1.03206 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11650 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 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 1PX 1.00000 7 1PY 0.00000 1.13787 8 1PZ 0.00000 0.00000 1.03206 9 3 H 1S 0.00000 0.00000 0.00000 0.85679 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85679 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 1.11650 2 1PX 1.00000 3 1PY 1.13787 4 1PZ 1.03206 5 2 C 1S 1.11650 6 1PX 1.00000 7 1PY 1.13787 8 1PZ 1.03206 9 3 H 1S 0.85679 10 4 H 1S 0.85679 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 4.286428 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.286428 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856786 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856786 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 0.856786 Mulliken charges: 1 1 C -0.286428 2 C -0.286428 3 H 0.143214 4 H 0.143214 5 H 0.143214 6 H 0.143214 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 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= 2.749710996705D+01 E-N=-4.056063573285D+01 KE=-6.985194296244D+00 Symmetry AG KE=-2.829745142311D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 0.000000000000D+00 Symmetry B3G KE=-8.749692753864D-01 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE=-1.490848888724D+00 Symmetry B2U KE=-1.096049475942D+00 Symmetry B3U KE=-6.935815138804D-01 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -0.987160 -0.958203 2 (B1U)--O -0.756938 -0.745424 3 (B2U)--O -0.588594 -0.548025 4 (AG)--O -0.531486 -0.456669 5 (B3G)--O -0.442625 -0.437485 6 (B3U)--O -0.392281 -0.346791 7 (B2G)--V 0.042561 -0.210559 8 (B2U)--V 0.200671 -0.204056 9 (B1U)--V 0.210934 -0.127182 10 (B1U)--V 0.231617 -0.190843 11 (B3G)--V 0.238585 -0.160115 12 (AG)--V 0.239089 -0.189488 Total kinetic energy from orbitals=-6.985194296244D+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 0.000077259 2 6 0.000000000 0.000000000 -0.000077259 3 1 0.000000000 -0.000027850 -0.000007810 4 1 0.000000000 0.000027850 -0.000007810 5 1 0.000000000 -0.000027850 0.000007810 6 1 0.000000000 0.000027850 0.000007810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077259 RMS 0.000029140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061640 RMS 0.000022014 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 0.60144 R2 0.00000 0.35786 R3 0.00000 0.00000 0.35786 R4 0.00000 0.00000 0.00000 0.35786 R5 0.00000 0.00000 0.00000 0.00000 0.35786 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 0.35786 Eigenvalues --- 0.35786 0.60144 RFO step: Lambda=-1.75219189D-08 EMin= 3.05023338D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.29D-15 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50826 0.00006 0.00000 0.00010 0.00010 2.50837 R2 2.04417 -0.00003 0.00000 -0.00008 -0.00008 2.04410 R3 2.04417 -0.00003 0.00000 -0.00008 -0.00008 2.04410 R4 2.04417 -0.00003 0.00000 -0.00008 -0.00008 2.04410 R5 2.04417 -0.00003 0.00000 -0.00008 -0.00008 2.04410 A1 2.15530 0.00001 0.00000 0.00004 0.00004 2.15534 A2 2.15530 0.00001 0.00000 0.00004 0.00004 2.15534 A3 1.97258 -0.00001 0.00000 -0.00008 -0.00008 1.97250 A4 2.15530 0.00001 0.00000 0.00004 0.00004 2.15534 A5 2.15530 0.00001 0.00000 0.00004 0.00004 2.15534 A6 1.97258 -0.00001 0.00000 -0.00008 -0.00008 1.97250 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000107 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-8.760959D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3273 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0817 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0817 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0817 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0817 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.4898 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4898 -DE/DX = 0.0 ! ! A3 A(3,1,4) 113.0203 -DE/DX = 0.0 ! ! A4 A(1,2,5) 123.4898 -DE/DX = 0.0 ! ! A5 A(1,2,6) 123.4898 -DE/DX = 0.0 ! ! A6 A(5,2,6) 113.0203 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 180.0 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 180.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 0.0 -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 0.663658 2 6 0 0.000000 0.000000 -0.663658 3 1 0 0.000000 0.902146 1.260545 4 1 0 0.000000 -0.902146 1.260545 5 1 0 0.000000 0.902146 -1.260545 6 1 0 0.000000 -0.902146 -1.260545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327315 0.000000 3 H 1.081731 2.125188 0.000000 4 H 1.081731 2.125188 1.804292 0.000000 5 H 2.125188 1.081731 2.521090 3.100220 0.000000 6 H 2.125188 1.081731 3.100220 2.521090 1.804292 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 0.663658 2 6 0 0.000000 0.000000 -0.663658 3 1 0 0.000000 0.902146 1.260545 4 1 0 0.000000 -0.902146 1.260545 5 1 0 0.000000 0.902146 -1.260545 6 1 0 0.000000 -0.902146 -1.260545 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0346906 29.7698111 24.9481574 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RPM6|ZDO|C2H4|HJK114|29-Nov-2016|0 ||# opt=noeigen pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.,0.,0.66365771|C,0.,0.,-0.66365 771|H,0.,0.90214586,1.26054476|H,0.,-0.90214586,1.26054476|H,0.,0.9021 4586,-1.26054476|H,0.,-0.90214586,-1.26054476||Version=EM64W-G09RevD.0 1|State=1-AG|HF=0.0251114|RMSD=1.870e-009|RMSF=2.914e-005|Dipole=0.,0. ,0.|PG=D02H [C2"(C1.C1),SG(H4)]||@ I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 29 13:31:31 2016.