Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 188. 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 21-Feb-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\wlt_exercise 1 _ethene_MOs_opt.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; ----------------------------- wlt_exercise 1_ethene_MOs_opt ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0.66366 C 0. 0. -0.66366 H 0. 0.90215 1.26055 H 0. 0.90215 -1.26055 H 0. -0.90215 -1.26055 H 0. -0.90215 1.26055 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(1,6) 1.0817 estimate D2E/DX2 ! ! R4 R(2,4) 1.0817 estimate D2E/DX2 ! ! R5 R(2,5) 1.0817 estimate D2E/DX2 ! ! A1 A(2,1,3) 123.4898 estimate D2E/DX2 ! ! A2 A(2,1,6) 123.4898 estimate D2E/DX2 ! ! A3 A(3,1,6) 113.0204 estimate D2E/DX2 ! ! A4 A(1,2,4) 123.4898 estimate D2E/DX2 ! ! A5 A(1,2,5) 123.4898 estimate D2E/DX2 ! ! A6 A(4,2,5) 113.0204 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,4) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,2,5) 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 1.327316 0.000000 3 H 1.081731 2.125188 0.000000 4 H 2.125188 1.081731 2.521090 0.000000 5 H 2.125188 1.081731 3.100220 1.804292 0.000000 6 H 1.081731 2.125188 1.804292 3.100220 2.521090 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): 154.0346428 29.7697906 24.9481418 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 0.000000000000 1.254131865899 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 -1.254131865899 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 1.704808871878 2.382084828178 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 1.704808871878 -2.382084828178 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 -1.704808871878 -2.382084828178 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 -1.704808871878 2.382084828178 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 27.4971067530 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) = 0.251113662775E-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 -0.00389 0.00000 -0.01161 0.01650 0.55395 11 5 H 1S -0.00389 0.00000 0.01161 0.01650 0.55395 12 6 H 1S 0.55395 0.00000 -0.69534 0.42390 -0.00389 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 0.69534 -0.42390 -0.02601 0.85679 11 5 H 1S 0.00000 -0.69534 -0.42390 0.09114 -0.00534 12 6 H 1S 0.00000 0.01161 -0.01650 -0.00534 0.09114 11 12 11 5 H 1S 0.85679 12 6 H 1S -0.02601 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= 2.749710675296D+01 E-N=-4.056063111365D+01 KE=-6.985193661697D+00 Symmetry AG KE=-2.829744651559D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 0.000000000000D+00 Symmetry B3G KE=-8.749694022083D-01 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE=-1.490848859151D+00 Symmetry B2U KE=-1.096049381427D+00 Symmetry B3U KE=-6.935813673514D-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 0.238584 -0.160115 12 (AG)--V 0.239089 -0.189488 Total kinetic energy from orbitals=-6.985193661697D+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 0.000076507 2 6 0.000000000 0.000000000 -0.000076507 3 1 0.000000000 -0.000027913 -0.000007865 4 1 0.000000000 -0.000027913 0.000007865 5 1 0.000000000 0.000027913 0.000007865 6 1 0.000000000 0.000027913 -0.000007865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076507 RMS 0.000028935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060777 RMS 0.000021880 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=-1.73907563D-08 EMin= 3.05022571D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.19D-14 for atom 4. 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 2.50836 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 0.000061 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=-8.695378D-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(1,6) 1.0817 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0817 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0817 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.4898 -DE/DX = 0.0 ! ! A2 A(2,1,6) 123.4898 -DE/DX = 0.0 ! ! A3 A(3,1,6) 113.0204 -DE/DX = 0.0 ! ! A4 A(1,2,4) 123.4898 -DE/DX = 0.0 ! ! A5 A(1,2,5) 123.4898 -DE/DX = 0.0 ! ! A6 A(4,2,5) 113.0204 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 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 1.327316 0.000000 3 H 1.081731 2.125188 0.000000 4 H 2.125188 1.081731 2.521090 0.000000 5 H 2.125188 1.081731 3.100220 1.804292 0.000000 6 H 1.081731 2.125188 1.804292 3.100220 2.521090 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): 154.0346428 29.7697906 24.9481418 1|1| IMPERIAL COLLEGE-CHWS-121|FOpt|RPM6|ZDO|C2H4|WLT113|21-Feb-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||wlt_exercise 1_ethene_MOs_opt||0,1|C,0.,0.,0.663658|C,0.,0.,-0. 663658|H,0.,0.902146,1.260545|H,0.,0.902146,-1.260545|H,0.,-0.902146,- 1.260545|H,0.,-0.902146,1.260545||Version=EM64W-G09RevD.01|State=1-AG| HF=0.0251114|RMSD=1.870e-009|RMSF=2.894e-005|Dipole=0.,0.,0.|PG=D02H [ C2"(C1.C1),SG(H4)]||@ THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES BUT IN HAVING NEW EYES. -- MARCEL PROUST 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 Tue Feb 21 15:09:33 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\wlt_exercise 1_ethene_MOs_opt.chk" ----------------------------- wlt_exercise 1_ethene_MOs_opt ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.,0.663658 C,0,0.,0.,-0.663658 H,0,0.,0.902146,1.260545 H,0,0.,0.902146,-1.260545 H,0,0.,-0.902146,-1.260545 H,0,0.,-0.902146,1.260545 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3273 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0817 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0817 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0817 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0817 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.4898 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 123.4898 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 113.0204 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 123.4898 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 123.4898 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 113.0204 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,5) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 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 1.327316 0.000000 3 H 1.081731 2.125188 0.000000 4 H 2.125188 1.081731 2.521090 0.000000 5 H 2.125188 1.081731 3.100220 1.804292 0.000000 6 H 1.081731 2.125188 1.804292 3.100220 2.521090 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): 154.0346428 29.7697906 24.9481418 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 0.000000000000 1.254131865899 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 -1.254131865899 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 1.704808871878 2.382084828178 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 1.704808871878 -2.382084828178 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 -1.704808871878 -2.382084828178 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 -1.704808871878 2.382084828178 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 27.4971067530 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 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\wlt_exercise 1_ethene_MOs_opt.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) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (B1U) (B3G) (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. SCF Done: E(RPM6) = 0.251113662775E-01 A.U. after 2 cycles NFock= 1 Conv=0.59D-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=867567. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. LinEq1: Iter= 0 NonCon= 9 RMS=5.41D-01 Max=2.88D+00 NDo= 9 AX will form 9 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 9 RMS=4.94D-02 Max=1.77D-01 NDo= 9 LinEq1: Iter= 2 NonCon= 8 RMS=8.33D-03 Max=2.84D-02 NDo= 9 LinEq1: Iter= 3 NonCon= 8 RMS=7.37D-04 Max=4.25D-03 NDo= 9 LinEq1: Iter= 4 NonCon= 8 RMS=4.47D-05 Max=2.00D-04 NDo= 9 LinEq1: Iter= 5 NonCon= 7 RMS=5.17D-06 Max=2.23D-05 NDo= 9 LinEq1: Iter= 6 NonCon= 4 RMS=1.86D-07 Max=9.51D-07 NDo= 9 LinEq1: Iter= 7 NonCon= 0 RMS=2.05D-09 Max=7.70D-09 NDo= 9 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) (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 -0.00389 0.00000 -0.01161 0.01650 0.55395 11 5 H 1S -0.00389 0.00000 0.01161 0.01650 0.55395 12 6 H 1S 0.55395 0.00000 -0.69534 0.42390 -0.00389 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 0.69534 -0.42390 -0.02601 0.85679 11 5 H 1S 0.00000 -0.69534 -0.42390 0.09114 -0.00534 12 6 H 1S 0.00000 0.01161 -0.01650 -0.00534 0.09114 11 12 11 5 H 1S 0.85679 12 6 H 1S -0.02601 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 APT charges: 1 1 C -0.339234 2 C -0.339234 3 H 0.169617 4 H 0.169617 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 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= 2.749710675296D+01 E-N=-4.056063111970D+01 KE=-6.985193660867D+00 Symmetry AG KE=-2.829744652188D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 0.000000000000D+00 Symmetry B3G KE=-8.749694019620D-01 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE=-1.490848858447D+00 Symmetry B2U KE=-1.096049380918D+00 Symmetry B3U KE=-6.935813673514D-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 0.238584 -0.160115 12 (AG)--V 0.239089 -0.189488 Total kinetic energy from orbitals=-6.985193660867D+00 Exact polarizability: 3.424 0.000 11.801 0.000 0.000 28.978 Approx polarizability: 2.129 0.000 7.622 0.000 0.000 20.768 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 --- -6.9614 -0.0004 -0.0002 -0.0001 5.1215 20.7547 Low frequencies --- 837.8710 869.1432 1048.8788 Diagonal vibrational polarizability: 3.3577557 1.2557548 0.8706487 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 B2U AU B2G Frequencies -- 837.8710 869.1432 1048.8788 Red. masses -- 1.0540 1.0078 1.5402 Frc consts -- 0.4360 0.4486 0.9983 IR Inten -- 22.5201 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 0.00 0.00 0.16 0.00 0.00 2 6 0.00 0.05 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 3 1 0.00 -0.27 0.42 0.50 0.00 0.00 -0.49 0.00 0.00 4 1 0.00 -0.27 -0.42 -0.50 0.00 0.00 0.49 0.00 0.00 5 1 0.00 -0.27 0.42 0.50 0.00 0.00 0.49 0.00 0.00 6 1 0.00 -0.27 -0.42 -0.50 0.00 0.00 -0.49 0.00 0.00 4 5 6 B3U B3G AG Frequencies -- 1067.9395 1131.4206 1323.7928 Red. masses -- 1.1607 1.5965 1.0103 Frc consts -- 0.7800 1.2041 1.0431 IR Inten -- 142.3014 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.00 0.00 0.16 0.00 0.00 0.00 -0.01 2 6 0.08 0.00 0.00 0.00 -0.16 0.00 0.00 0.00 0.01 3 1 -0.50 0.00 0.00 0.00 -0.19 0.45 0.00 0.27 -0.42 4 1 -0.50 0.00 0.00 0.00 0.19 0.45 0.00 0.27 0.42 5 1 -0.50 0.00 0.00 0.00 0.19 -0.45 0.00 -0.27 0.42 6 1 -0.50 0.00 0.00 0.00 -0.19 -0.45 0.00 -0.27 -0.42 7 8 9 B1U AG B3G Frequencies -- 1333.7591 1777.9215 2708.8875 Red. masses -- 1.1038 7.6131 1.0829 Frc consts -- 1.1569 14.1787 4.6817 IR Inten -- 26.2478 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 0.55 0.00 -0.06 0.00 2 6 0.00 0.00 0.07 0.00 0.00 -0.55 0.00 0.06 0.00 3 1 0.00 0.31 -0.39 0.00 0.30 0.11 0.00 0.40 0.30 4 1 0.00 -0.31 -0.39 0.00 0.30 -0.11 0.00 -0.40 0.30 5 1 0.00 0.31 -0.39 0.00 -0.30 -0.11 0.00 -0.40 -0.30 6 1 0.00 -0.31 -0.39 0.00 -0.30 0.11 0.00 0.40 -0.30 10 11 12 B2U AG B1U Frequencies -- 2742.8169 2783.5370 2788.4589 Red. masses -- 1.1050 1.0564 1.0551 Frc consts -- 4.8979 4.8225 4.8336 IR Inten -- 109.7176 0.0000 136.8308 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 0.00 -0.05 0.00 0.00 0.05 2 6 0.00 0.07 0.00 0.00 0.00 0.05 0.00 0.00 0.05 3 1 0.00 -0.40 -0.30 0.00 0.42 0.27 0.00 -0.42 -0.28 4 1 0.00 -0.40 0.30 0.00 0.42 -0.27 0.00 0.42 -0.28 5 1 0.00 -0.40 -0.30 0.00 -0.42 -0.27 0.00 -0.42 -0.28 6 1 0.00 -0.40 0.30 0.00 -0.42 0.27 0.00 0.42 -0.28 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 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 -- 11.71646 60.62324 72.33970 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 4. Rotational temperatures (Kelvin) 7.39249 1.42872 1.19732 Rotational constants (GHZ): 154.03464 29.76979 24.94814 Zero-point vibrational energy 122105.4 (Joules/Mol) 29.18389 (Kcal/Mol) Vibrational temperatures: 1205.51 1250.50 1509.10 1536.52 1627.86 (Kelvin) 1904.64 1918.98 2558.03 3897.48 3946.30 4004.88 4011.97 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= 0.025645 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= 0.050756 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.106 8.284 52.344 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 15.826 Vibrational 29.329 2.322 0.591 Q Log10(Q) Ln(Q) Total Bot 0.160002D-11 -11.795874 -27.161004 Total V=0 0.394492D+10 9.596039 22.095695 Vib (Bot) 0.427576D-21 -21.368987 -49.203911 Vib (V=0) 0.105421D+01 0.022926 0.052789 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.641494D+03 2.807193 6.463800 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000076505 2 6 0.000000000 0.000000000 -0.000076505 3 1 0.000000000 -0.000027913 -0.000007864 4 1 0.000000000 -0.000027913 0.000007864 5 1 0.000000000 0.000027913 0.000007864 6 1 0.000000000 0.000027913 -0.000007864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076505 RMS 0.000028935 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060776 RMS 0.000021879 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 0.78794 R2 0.03151 0.27148 R3 0.03151 0.01307 0.27148 R4 0.03151 0.00098 0.00117 0.27148 R5 0.03151 0.00117 0.00098 0.01307 0.27148 A1 0.01656 0.01855 -0.02070 -0.00143 0.00207 A2 0.01656 -0.02070 0.01855 0.00207 -0.00143 A3 -0.03312 0.00214 0.00214 -0.00064 -0.00064 A4 0.01656 -0.00143 0.00207 0.01855 -0.02070 A5 0.01656 0.00207 -0.00143 -0.02070 0.01855 A6 -0.03312 -0.00064 -0.00064 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 0.07326 A2 -0.04354 0.07326 A3 -0.02972 -0.02972 0.05945 A4 -0.00204 0.00342 -0.00138 0.07326 A5 0.00342 -0.00204 -0.00138 -0.04354 0.07326 A6 -0.00138 -0.00138 0.00276 -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 0.02421 D2 0.00000 0.00523 0.03228 D3 0.00000 0.00523 -0.02182 0.03228 D4 0.00000 -0.01375 0.00523 0.00523 0.02421 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 --- 0.28251 0.80028 Angle between quadratic step and forces= 32.55 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.26D-14 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 0.00008 0.00008 2.50835 R2 2.04417 -0.00003 0.00000 -0.00010 -0.00010 2.04407 R3 2.04417 -0.00003 0.00000 -0.00010 -0.00010 2.04407 R4 2.04417 -0.00003 0.00000 -0.00010 -0.00010 2.04407 R5 2.04417 -0.00003 0.00000 -0.00010 -0.00010 2.04407 A1 2.15530 0.00001 0.00000 0.00005 0.00005 2.15535 A2 2.15530 0.00001 0.00000 0.00005 0.00005 2.15535 A3 1.97258 -0.00001 0.00000 -0.00010 -0.00010 1.97248 A4 2.15530 0.00001 0.00000 0.00005 0.00005 2.15535 A5 2.15530 0.00001 0.00000 0.00005 0.00005 2.15535 A6 1.97258 -0.00001 0.00000 -0.00010 -0.00010 1.97248 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 0.000061 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000142 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-1.000545D-08 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(1,6) 1.0817 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0817 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0817 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.4898 -DE/DX = 0.0 ! ! A2 A(2,1,6) 123.4898 -DE/DX = 0.0 ! ! A3 A(3,1,6) 113.0204 -DE/DX = 0.0 ! ! A4 A(1,2,4) 123.4898 -DE/DX = 0.0 ! ! A5 A(1,2,5) 123.4898 -DE/DX = 0.0 ! ! A6 A(4,2,5) 113.0204 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-121|Freq|RPM6|ZDO|C2H4|WLT113|21-Feb-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||wlt_e xercise 1_ethene_MOs_opt||0,1|C,0.,0.,0.663658|C,0.,0.,-0.663658|H,0., 0.902146,1.260545|H,0.,0.902146,-1.260545|H,0.,-0.902146,-1.260545|H,0 .,-0.902146,1.260545||Version=EM64W-G09RevD.01|State=1-AG|HF=0.0251114 |RMSD=5.910e-010|RMSF=2.893e-005|ZeroPoint=0.0465075|Thermal=0.0495711 |Dipole=0.,0.,0.|DipoleDeriv=-0.3548997,0.,0.,0.,-0.3360179,0.,0.,0.,- 0.3267855,-0.3548997,0.,0.,0.,-0.3360179,0.,0.,0.,-0.3267855,0.1774498 ,0.,0.,0.,0.1680091,0.1047186,0.,0.0347601,0.1633924,0.1774498,0.,0.,0 .,0.1680091,-0.1047186,0.,-0.0347601,0.1633924,0.1774498,0.,0.,0.,0.16 80091,0.1047186,0.,0.0347601,0.1633924,0.1774498,0.,0.,0.,0.1680091,-0 .1047186,0.,-0.0347601,0.1633924|Polar=3.4236448,0.,11.8007217,0.,0.,2 8.9776079|HyperPolar=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|PG=D02H [C2"(C1.C1) ,SG(H4)]|NImag=0||0.13146886,0.,0.41462816,0.,0.,0.89387361,-0.0569838 8,0.,0.,0.13146886,0.,-0.07140104,0.,0.,0.41462816,0.,0.,-0.64447558,0 .,0.,0.89387361,-0.04343354,0.,0.,0.00619109,0.,0.,0.02304999,0.,-0.16 951626,-0.08737615,0.,-0.00209733,-0.01288356,0.,0.19543538,0.,-0.0842 6786,-0.09062402,0.,-0.02913235,-0.03407502,0.,0.10690260,0.12204313,0 .00619109,0.,0.,-0.04343354,0.,0.,-0.00442057,0.,0.,0.02304999,0.,-0.0 0209733,0.01288356,0.,-0.16951626,0.08737615,0.,0.00129190,-0.00008444 ,0.,0.19543538,0.,0.02913235,-0.03407502,0.,0.08426786,-0.09062402,0., 0.00008444,-0.00052047,0.,-0.10690260,0.12204313,0.00619109,0.,0.,-0.0 4343354,0.,0.,0.00997674,0.,0.,0.00863625,0.,0.,0.02304999,0.,-0.00209 733,-0.01288356,0.,-0.16951626,-0.08737615,0.,-0.00025000,-0.00007262, 0.,-0.02486366,-0.00665467,0.,0.19543538,0.,-0.02913235,-0.03407502,0. ,-0.08426786,-0.09062402,0.,-0.00007262,-0.00306279,0.,0.00665467,0.00 623921,0.,0.10690260,0.12204313,-0.04343354,0.,0.,0.00619109,0.,0.,0.0 0863625,0.,0.,0.00997674,0.,0.,-0.00442057,0.,0.,0.02304999,0.,-0.1695 1626,0.08737615,0.,-0.00209733,0.01288356,0.,-0.02486366,0.00665467,0. ,-0.00025000,0.00007262,0.,0.00129190,-0.00008444,0.,0.19543538,0.,0.0 8426786,-0.09062402,0.,0.02913235,-0.03407502,0.,-0.00665467,0.0062392 1,0.,0.00007262,-0.00306279,0.,0.00008444,-0.00052047,0.,-0.10690260,0 .12204313||0.,0.,-0.00007650,0.,0.,0.00007650,0.,0.00002791,0.00000786 ,0.,0.00002791,-0.00000786,0.,-0.00002791,-0.00000786,0.,-0.00002791,0 .00000786|||@ THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES BUT IN HAVING NEW EYES. -- MARCEL PROUST 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 Tue Feb 21 15:09:37 2017.