Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6808. 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 17-Oct-2016 ****************************************** %chk=H:\TS CompLab\131016 exercise 1\opt of ethene to logg.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.92879 -0.57276 0. C 0.39861 -0.57276 -0.00001 H -1.52509 -1.47497 -0.00002 H -1.52509 0.32946 0.00002 H 0.99491 0.32946 0. H 0.99491 -1.47497 -0.00003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3274 estimate D2E/DX2 ! ! R2 R(1,3) 1.0815 estimate D2E/DX2 ! ! R3 R(1,4) 1.0815 estimate D2E/DX2 ! ! R4 R(2,5) 1.0815 estimate D2E/DX2 ! ! R5 R(2,6) 1.0815 estimate D2E/DX2 ! ! A1 A(2,1,3) 123.4617 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.4617 estimate D2E/DX2 ! ! A3 A(3,1,4) 113.0766 estimate D2E/DX2 ! ! A4 A(1,2,5) 123.4617 estimate D2E/DX2 ! ! A5 A(1,2,6) 123.4617 estimate D2E/DX2 ! ! A6 A(5,2,6) 113.0766 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 179.9997 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 0.0 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -179.9997 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 -0.928793 -0.572755 0.000000 2 6 0 0.398613 -0.572755 -0.000007 3 1 0 -1.525092 -1.474974 -0.000016 4 1 0 -1.525092 0.329463 0.000017 5 1 0 0.994912 0.329464 0.000004 6 1 0 0.994912 -1.474973 -0.000029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327406 0.000000 3 H 1.081467 2.124768 0.000000 4 H 1.081467 2.124768 1.804437 0.000000 5 H 2.124768 1.081467 3.099422 2.520004 0.000000 6 H 2.124768 1.081467 2.520004 3.099421 1.804437 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663703 0.000000 -0.000004 2 6 0 -0.663703 0.000000 0.000003 3 1 0 1.260002 -0.902219 0.000012 4 1 0 1.260002 0.902218 -0.000021 5 1 0 -1.260002 0.902219 -0.000008 6 1 0 -1.260002 -0.902218 0.000025 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0098881 29.7769539 24.9525227 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.254216903575 0.000000376978 -0.000007795120 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 -1.254216903575 -0.000000376978 0.000005432963 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 2.381059219341 -1.704946106216 0.000022440498 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 2.381058194436 1.704945647830 -0.000039920465 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 -2.381059219341 1.704946106216 -0.000015354025 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 -2.381058194436 -1.704945647830 0.000047006938 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 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4988632471 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= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884401. 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) = 0.251115932960E-01 A.U. after 9 cycles NFock= 8 Conv=0.58D-08 -V/T= 1.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.98730 -0.75698 -0.58875 -0.53143 -0.44275 Alpha occ. eigenvalues -- -0.39229 Alpha virt. eigenvalues -- 0.04252 0.20077 0.21088 0.23166 0.23865 Alpha virt. eigenvalues -- 0.23912 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.98730 -0.75698 -0.58875 -0.53143 -0.44275 1 1 C 1S 0.60026 0.44489 0.00000 -0.00200 0.00000 2 1PX -0.18417 0.32481 0.00000 0.61371 0.00000 3 1PY 0.00000 0.00000 0.56010 0.00000 0.50517 4 1PZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 5 2 C 1S 0.60026 -0.44489 0.00000 -0.00200 0.00000 6 1PX 0.18417 0.32481 0.00000 -0.61371 0.00000 7 1PY 0.00000 0.00000 0.56010 0.00000 -0.50517 8 1PZ 0.00000 0.00000 -0.00001 0.00000 0.00001 9 3 H 1S 0.22997 0.31351 -0.30520 0.24835 -0.34986 10 4 H 1S 0.22997 0.31351 0.30520 0.24835 0.34986 11 5 H 1S 0.22997 -0.31351 0.30520 0.24835 -0.34986 12 6 H 1S 0.22997 -0.31351 -0.30520 0.24835 0.34986 6 7 8 9 10 O V V V V Eigenvalues -- -0.39229 0.04252 0.20077 0.21088 0.23166 1 1 C 1S 0.00000 0.00000 0.00000 -0.06047 0.54628 2 1PX 0.00000 0.00000 0.00000 0.59588 -0.19857 3 1PY 0.00001 0.00001 0.43161 0.00000 0.00000 4 1PZ 0.70711 0.70711 -0.00001 0.00000 0.00000 5 2 C 1S 0.00000 0.00000 0.00000 0.06047 -0.54628 6 1PX 0.00001 0.00000 0.00000 0.59588 -0.19857 7 1PY 0.00001 -0.00001 0.43161 0.00000 0.00000 8 1PZ 0.70711 -0.70711 -0.00001 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.39605 -0.26577 -0.28474 10 4 H 1S 0.00000 0.00000 -0.39605 -0.26578 -0.28474 11 5 H 1S 0.00000 0.00000 -0.39605 0.26577 0.28474 12 6 H 1S 0.00000 0.00000 0.39605 0.26578 0.28474 11 12 V V Eigenvalues -- 0.23865 0.23912 1 1 C 1S -0.00009 0.37375 2 1PX -0.00007 0.29906 3 1PY 0.49478 0.00012 4 1PZ -0.00001 0.00000 5 2 C 1S -0.00009 0.37375 6 1PX 0.00007 -0.29906 7 1PY -0.49478 -0.00012 8 1PZ 0.00001 0.00000 9 3 H 1S 0.35730 -0.36793 10 4 H 1S -0.35712 -0.36811 11 5 H 1S 0.35730 -0.36793 12 6 H 1S -0.35712 -0.36811 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11648 2 1PX 0.06546 1.03213 3 1PY 0.00000 0.00000 1.13781 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 C 1S 0.32477 -0.51256 0.00000 0.00000 1.11648 6 1PX 0.51256 -0.61012 0.00000 0.00001 -0.06546 7 1PY 0.00000 0.00000 0.11703 0.00002 0.00000 8 1PZ 0.00000 0.00001 0.00002 1.00000 0.00000 9 3 H 1S 0.55404 0.42378 -0.69536 0.00001 -0.00386 10 4 H 1S 0.55404 0.42378 0.69536 -0.00001 -0.00386 11 5 H 1S -0.00386 0.01646 -0.01160 0.00000 0.55404 12 6 H 1S -0.00386 0.01646 0.01160 0.00000 0.55404 6 7 8 9 10 6 1PX 1.03213 7 1PY 0.00000 1.13781 8 1PZ 0.00000 0.00000 1.00000 9 3 H 1S -0.01646 0.01160 0.00000 0.85679 10 4 H 1S -0.01646 -0.01160 0.00000 -0.00540 0.85679 11 5 H 1S -0.42378 0.69536 -0.00001 0.09107 -0.02596 12 6 H 1S -0.42378 -0.69536 0.00002 -0.02596 0.09107 11 12 11 5 H 1S 0.85679 12 6 H 1S -0.00540 0.85679 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11648 2 1PX 0.00000 1.03213 3 1PY 0.00000 0.00000 1.13781 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11648 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 1.03213 7 1PY 0.00000 1.13781 8 1PZ 0.00000 0.00000 1.00000 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 1.11648 2 1PX 1.03213 3 1PY 1.13781 4 1PZ 1.00000 5 2 C 1S 1.11648 6 1PX 1.03213 7 1PY 1.13781 8 1PZ 1.00000 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 4.286411 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.286411 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856794 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856794 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856794 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856794 Mulliken charges: 1 1 C -0.286411 2 C -0.286411 3 H 0.143206 4 H 0.143206 5 H 0.143206 6 H 0.143206 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= 2.749886324705D+01 E-N=-4.056287300552D+01 KE=-6.985630005681D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.987300 -0.958328 2 O -0.756983 -0.745447 3 O -0.588753 -0.548148 4 O -0.531425 -0.456564 5 O -0.442753 -0.437547 6 O -0.392286 -0.346781 7 V 0.042520 -0.210571 8 V 0.200774 -0.203958 9 V 0.210885 -0.126933 10 V 0.231664 -0.191053 11 V 0.238651 -0.160060 12 V 0.239117 -0.189474 Total kinetic energy from orbitals=-6.985630005681D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000149842 -0.000000317 -0.000000380 2 6 -0.000149842 0.000000317 -0.000000323 3 1 -0.000118398 -0.000050742 0.000000183 4 1 -0.000118613 0.000051063 0.000000184 5 1 0.000118398 0.000050742 0.000000169 6 1 0.000118613 -0.000051063 0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149842 RMS 0.000078685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108000 RMS 0.000073937 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 0.60123 R2 0.00000 0.35818 R3 0.00000 0.00000 0.35818 R4 0.00000 0.00000 0.00000 0.35818 R5 0.00000 0.00000 0.00000 0.00000 0.35818 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 0.35818 0.35818 0.35818 Eigenvalues --- 0.35818 0.60123 RFO step: Lambda=-3.16890144D-07 EMin= 3.04903518D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039211 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50843 0.00009 0.00000 0.00014 0.00014 2.50858 R2 2.04368 0.00011 0.00000 0.00030 0.00030 2.04398 R3 2.04368 0.00011 0.00000 0.00030 0.00030 2.04398 R4 2.04368 0.00011 0.00000 0.00030 0.00030 2.04398 R5 2.04368 0.00011 0.00000 0.00030 0.00030 2.04398 A1 2.15481 0.00005 0.00000 0.00030 0.00030 2.15511 A2 2.15481 0.00005 0.00000 0.00030 0.00030 2.15512 A3 1.97356 -0.00010 0.00000 -0.00060 -0.00060 1.97296 A4 2.15481 0.00005 0.00000 0.00030 0.00030 2.15511 A5 2.15481 0.00005 0.00000 0.00030 0.00030 2.15512 A6 1.97356 -0.00010 0.00000 -0.00060 -0.00060 1.97296 D1 3.14159 0.00000 0.00000 0.00001 0.00001 -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 -0.00001 -0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.000753 0.001800 YES RMS Displacement 0.000392 0.001200 YES Predicted change in Energy=-1.584451D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3274 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0815 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.0815 -DE/DX = 0.0001 ! ! R4 R(2,5) 1.0815 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.0815 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 123.4617 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4617 -DE/DX = 0.0 ! ! A3 A(3,1,4) 113.0766 -DE/DX = -0.0001 ! ! A4 A(1,2,5) 123.4617 -DE/DX = 0.0 ! ! A5 A(1,2,6) 123.4617 -DE/DX = 0.0 ! ! A6 A(5,2,6) 113.0766 -DE/DX = -0.0001 ! ! D1 D(3,1,2,5) -180.0003 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 180.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.928793 -0.572755 0.000000 2 6 0 0.398613 -0.572755 -0.000007 3 1 0 -1.525092 -1.474974 -0.000016 4 1 0 -1.525092 0.329463 0.000017 5 1 0 0.994912 0.329464 0.000004 6 1 0 0.994912 -1.474973 -0.000029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327406 0.000000 3 H 1.081467 2.124768 0.000000 4 H 1.081467 2.124768 1.804437 0.000000 5 H 2.124768 1.081467 3.099422 2.520004 0.000000 6 H 2.124768 1.081467 2.520004 3.099421 1.804437 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663703 0.000000 -0.000004 2 6 0 -0.663703 0.000000 0.000003 3 1 0 1.260002 -0.902219 0.000012 4 1 0 1.260002 0.902218 -0.000021 5 1 0 -1.260002 0.902219 -0.000008 6 1 0 -1.260002 -0.902218 0.000025 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0098881 29.7769539 24.9525227 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C2H4|CMC314|17-Oct-2016|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-0.92879256,-0.57275541,0.|C,0.39861 344,-0.57275541,-0.000007|H,-1.52509156,-1.47497441,-0.000016|H,-1.525 09156,0.32946259,0.000017|H,0.99491244,0.32946359,0.000004|H,0.9949124 4,-1.47497341,-0.000029||Version=EM64W-G09RevD.01|State=1-A|HF=0.02511 16|RMSD=5.837e-009|RMSF=7.869e-005|Dipole=0.,0.,-0.0000034|PG=C01 [X(C 2H4)]||@ One man practicing sportsmanship is far better than 50 preaching it. -- Knute K. Rockne Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 17 16:32:34 2016. 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: "H:\TS CompLab\131016 exercise 1\opt of ethene to logg.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.92879256,-0.57275541,0. C,0,0.39861344,-0.57275541,-0.000007 H,0,-1.52509156,-1.47497441,-0.000016 H,0,-1.52509156,0.32946259,0.000017 H,0,0.99491244,0.32946359,0.000004 H,0,0.99491244,-1.47497341,-0.000029 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3274 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0815 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0815 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0815 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0815 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.4617 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.4617 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 113.0766 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 123.4617 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 123.4617 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 113.0766 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 179.9997 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -179.9997 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 -0.928793 -0.572755 0.000000 2 6 0 0.398613 -0.572755 -0.000007 3 1 0 -1.525092 -1.474974 -0.000016 4 1 0 -1.525092 0.329463 0.000017 5 1 0 0.994912 0.329464 0.000004 6 1 0 0.994912 -1.474973 -0.000029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327406 0.000000 3 H 1.081467 2.124768 0.000000 4 H 1.081467 2.124768 1.804437 0.000000 5 H 2.124768 1.081467 3.099422 2.520004 0.000000 6 H 2.124768 1.081467 2.520004 3.099421 1.804437 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663703 0.000000 -0.000004 2 6 0 -0.663703 0.000000 0.000003 3 1 0 1.260002 -0.902219 0.000012 4 1 0 1.260002 0.902218 -0.000021 5 1 0 -1.260002 0.902219 -0.000008 6 1 0 -1.260002 -0.902218 0.000025 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0098881 29.7769539 24.9525227 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.254216903575 0.000000376978 -0.000007795120 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 -1.254216903575 -0.000000376978 0.000005432963 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 2.381059219341 -1.704946106216 0.000022440498 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 2.381058194436 1.704945647830 -0.000039920465 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 -2.381059219341 1.704946106216 -0.000015354025 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 -2.381058194436 -1.704945647830 0.000047006938 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 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4988632471 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= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "H:\TS CompLab\131016 exercise 1\opt of ethene to logg.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884401. 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) = 0.251115932960E-01 A.U. after 2 cycles NFock= 1 Conv=0.53D-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=867399. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 21. LinEq1: Iter= 0 NonCon= 21 RMS=5.41D-01 Max=2.88D+00 NDo= 21 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=4.94D-02 Max=1.77D-01 NDo= 21 LinEq1: Iter= 2 NonCon= 21 RMS=8.34D-03 Max=2.85D-02 NDo= 21 LinEq1: Iter= 3 NonCon= 21 RMS=7.37D-04 Max=4.25D-03 NDo= 21 LinEq1: Iter= 4 NonCon= 20 RMS=4.47D-05 Max=2.00D-04 NDo= 21 LinEq1: Iter= 5 NonCon= 18 RMS=5.17D-06 Max=2.23D-05 NDo= 21 LinEq1: Iter= 6 NonCon= 11 RMS=1.85D-07 Max=9.50D-07 NDo= 21 LinEq1: Iter= 7 NonCon= 0 RMS=2.05D-09 Max=7.70D-09 NDo= 21 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 (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.98730 -0.75698 -0.58875 -0.53143 -0.44275 Alpha occ. eigenvalues -- -0.39229 Alpha virt. eigenvalues -- 0.04252 0.20077 0.21088 0.23166 0.23865 Alpha virt. eigenvalues -- 0.23912 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.98730 -0.75698 -0.58875 -0.53143 -0.44275 1 1 C 1S 0.60026 0.44489 0.00000 -0.00200 0.00000 2 1PX -0.18417 0.32481 0.00000 0.61371 0.00000 3 1PY 0.00000 0.00000 0.56010 0.00000 0.50517 4 1PZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 5 2 C 1S 0.60026 -0.44489 0.00000 -0.00200 0.00000 6 1PX 0.18417 0.32481 0.00000 -0.61371 0.00000 7 1PY 0.00000 0.00000 0.56010 0.00000 -0.50517 8 1PZ 0.00000 0.00000 -0.00001 0.00000 0.00001 9 3 H 1S 0.22997 0.31351 -0.30520 0.24835 -0.34986 10 4 H 1S 0.22997 0.31351 0.30520 0.24835 0.34986 11 5 H 1S 0.22997 -0.31351 0.30520 0.24835 -0.34986 12 6 H 1S 0.22997 -0.31351 -0.30520 0.24835 0.34986 6 7 8 9 10 O V V V V Eigenvalues -- -0.39229 0.04252 0.20077 0.21088 0.23166 1 1 C 1S 0.00000 0.00000 0.00000 -0.06047 0.54628 2 1PX 0.00000 0.00000 0.00000 0.59588 -0.19857 3 1PY 0.00001 0.00001 0.43161 0.00000 0.00000 4 1PZ 0.70711 0.70711 -0.00001 0.00000 0.00000 5 2 C 1S 0.00000 0.00000 0.00000 0.06047 -0.54628 6 1PX 0.00001 0.00000 0.00000 0.59588 -0.19857 7 1PY 0.00001 -0.00001 0.43161 0.00000 0.00000 8 1PZ 0.70711 -0.70711 -0.00001 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.39605 -0.26577 -0.28474 10 4 H 1S 0.00000 0.00000 -0.39605 -0.26578 -0.28474 11 5 H 1S 0.00000 0.00000 -0.39605 0.26577 0.28474 12 6 H 1S 0.00000 0.00000 0.39605 0.26578 0.28474 11 12 V V Eigenvalues -- 0.23865 0.23912 1 1 C 1S -0.00009 0.37375 2 1PX -0.00007 0.29906 3 1PY 0.49478 0.00012 4 1PZ -0.00001 0.00000 5 2 C 1S -0.00009 0.37375 6 1PX 0.00007 -0.29906 7 1PY -0.49478 -0.00012 8 1PZ 0.00001 0.00000 9 3 H 1S 0.35730 -0.36793 10 4 H 1S -0.35712 -0.36811 11 5 H 1S 0.35730 -0.36793 12 6 H 1S -0.35712 -0.36811 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11648 2 1PX 0.06546 1.03213 3 1PY 0.00000 0.00000 1.13781 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 C 1S 0.32477 -0.51256 0.00000 0.00000 1.11648 6 1PX 0.51256 -0.61012 0.00000 0.00001 -0.06546 7 1PY 0.00000 0.00000 0.11703 0.00002 0.00000 8 1PZ 0.00000 0.00001 0.00002 1.00000 0.00000 9 3 H 1S 0.55404 0.42378 -0.69536 0.00001 -0.00386 10 4 H 1S 0.55404 0.42378 0.69536 -0.00001 -0.00386 11 5 H 1S -0.00386 0.01646 -0.01160 0.00000 0.55404 12 6 H 1S -0.00386 0.01646 0.01160 0.00000 0.55404 6 7 8 9 10 6 1PX 1.03213 7 1PY 0.00000 1.13781 8 1PZ 0.00000 0.00000 1.00000 9 3 H 1S -0.01646 0.01160 0.00000 0.85679 10 4 H 1S -0.01646 -0.01160 0.00000 -0.00540 0.85679 11 5 H 1S -0.42378 0.69536 -0.00001 0.09107 -0.02596 12 6 H 1S -0.42378 -0.69536 0.00002 -0.02596 0.09107 11 12 11 5 H 1S 0.85679 12 6 H 1S -0.00540 0.85679 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11648 2 1PX 0.00000 1.03213 3 1PY 0.00000 0.00000 1.13781 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11648 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 1.03213 7 1PY 0.00000 1.13781 8 1PZ 0.00000 0.00000 1.00000 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 1.11648 2 1PX 1.03213 3 1PY 1.13781 4 1PZ 1.00000 5 2 C 1S 1.11648 6 1PX 1.03213 7 1PY 1.13781 8 1PZ 1.00000 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 4.286411 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.286411 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856794 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856794 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856794 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856794 Mulliken charges: 1 1 C -0.286411 2 C -0.286411 3 H 0.143206 4 H 0.143206 5 H 0.143206 6 H 0.143206 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 -0.339255 2 C -0.339255 3 H 0.169627 4 H 0.169627 5 H 0.169627 6 H 0.169627 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= 2.749886324705D+01 E-N=-4.056287300956D+01 KE=-6.985630005122D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.987300 -0.958328 2 O -0.756983 -0.745447 3 O -0.588753 -0.548148 4 O -0.531425 -0.456564 5 O -0.442753 -0.437547 6 O -0.392286 -0.346781 7 V 0.042520 -0.210571 8 V 0.200774 -0.203958 9 V 0.210885 -0.126933 10 V 0.231664 -0.191053 11 V 0.238651 -0.160060 12 V 0.239117 -0.189474 Total kinetic energy from orbitals=-6.985630005122D+00 Exact polarizability: 28.972 0.000 11.797 0.000 0.000 3.425 Approx polarizability: 20.761 0.000 7.620 0.000 0.000 2.129 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -27.9525 -20.0672 -18.0614 -0.0004 -0.0002 -0.0001 Low frequencies --- 837.3125 868.3653 1048.2835 Diagonal vibrational polarizability: 0.8701510 1.2565911 3.3634445 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 A A A Frequencies -- 837.3125 868.3653 1048.2833 Red. masses -- 1.0539 1.0078 1.5397 Frc consts -- 0.4354 0.4478 0.9969 IR Inten -- 22.5094 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 0.00 0.00 0.16 2 6 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 3 1 -0.42 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 -0.49 4 1 0.42 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 -0.49 5 1 -0.42 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 0.49 6 1 0.42 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 0.49 4 5 6 A A A Frequencies -- 1067.2119 1131.2582 1323.6458 Red. masses -- 1.1607 1.5960 1.0102 Frc consts -- 0.7789 1.2034 1.0428 IR Inten -- 142.3484 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.16 0.00 0.01 0.00 0.00 2 6 0.00 0.00 0.08 0.00 -0.16 0.00 -0.01 0.00 0.00 3 1 0.00 0.00 -0.50 -0.45 -0.19 0.00 0.42 0.27 0.00 4 1 0.00 0.00 -0.50 0.45 -0.19 0.00 0.42 -0.27 0.00 5 1 0.00 0.00 -0.50 0.45 0.19 0.00 -0.42 -0.27 0.00 6 1 0.00 0.00 -0.50 -0.45 0.19 0.00 -0.42 0.27 0.00 7 8 9 A A A Frequencies -- 1333.5125 1777.5983 2709.8577 Red. masses -- 1.1038 7.6229 1.0829 Frc consts -- 1.1565 14.1918 4.6852 IR Inten -- 26.2207 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.55 0.00 0.00 0.00 -0.06 0.00 2 6 0.07 0.00 0.00 -0.55 0.00 0.00 0.00 0.06 0.00 3 1 -0.39 -0.31 0.00 0.11 -0.30 0.00 -0.30 0.40 0.00 4 1 -0.39 0.31 0.00 0.11 0.30 0.00 0.30 0.40 0.00 5 1 -0.39 -0.31 0.00 -0.11 0.30 0.00 0.30 -0.40 0.00 6 1 -0.39 0.31 0.00 -0.11 -0.30 0.00 -0.30 -0.40 0.00 10 11 12 A A A Frequencies -- 2743.8091 2784.2575 2789.2089 Red. masses -- 1.1051 1.0562 1.0551 Frc consts -- 4.9016 4.8243 4.8360 IR Inten -- 109.8244 0.0000 136.8369 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 2 6 0.00 0.07 0.00 0.05 0.00 0.00 0.05 0.00 0.00 3 1 0.30 -0.40 0.00 0.27 -0.42 0.00 -0.28 0.42 0.00 4 1 -0.30 -0.40 0.00 0.27 0.42 0.00 -0.28 -0.42 0.00 5 1 0.30 -0.40 0.00 -0.27 0.42 0.00 -0.28 0.42 0.00 6 1 -0.30 -0.40 0.00 -0.27 -0.42 0.00 -0.28 -0.42 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 -- 11.71835 60.60866 72.32700 X 1.00000 0.00000 0.00001 Y 0.00000 1.00000 0.00002 Z -0.00001 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 7.39130 1.42907 1.19753 Rotational constants (GHZ): 154.00989 29.77695 24.95252 Zero-point vibrational energy 122104.8 (Joules/Mol) 29.18374 (Kcal/Mol) Vibrational temperatures: 1204.70 1249.38 1508.24 1535.48 1627.63 (Kelvin) 1904.43 1918.62 2557.56 3898.88 3947.72 4005.92 4013.04 Zero-point correction= 0.046507 (Hartree/Particle) Thermal correction to Energy= 0.049571 Thermal correction to Enthalpy= 0.050516 Thermal correction to Gibbs Free Energy= 0.024336 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= 0.049447 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.107 8.287 55.100 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 18.580 Vibrational 29.329 2.326 0.593 Q Log10(Q) Ln(Q) Total Bot 0.640187D-11 -11.193693 -25.774432 Total V=0 0.157801D+11 10.198109 23.482013 Vib (Bot) 0.427749D-21 -21.368811 -49.203505 Vib (V=0) 0.105437D+01 0.022992 0.052940 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.256565D+04 3.409197 7.849967 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149843 -0.000000317 -0.000000379 2 6 -0.000149843 0.000000317 -0.000000323 3 1 -0.000118398 -0.000050743 0.000000183 4 1 -0.000118613 0.000051064 0.000000184 5 1 0.000118398 0.000050743 0.000000169 6 1 0.000118613 -0.000051064 0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149843 RMS 0.000078686 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000108001 RMS 0.000073937 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 0.78773 R2 0.03154 0.27165 R3 0.03154 0.01307 0.27165 R4 0.03154 0.00117 0.00098 0.27165 R5 0.03154 0.00098 0.00117 0.01307 0.27165 A1 0.01658 0.01857 -0.02070 0.00207 -0.00143 A2 0.01658 -0.02070 0.01857 -0.00143 0.00207 A3 -0.03315 0.00213 0.00213 -0.00064 -0.00064 A4 0.01658 0.00207 -0.00143 0.01857 -0.02070 A5 0.01658 -0.00143 0.00207 -0.02070 0.01857 A6 -0.03315 -0.00064 -0.00064 0.00213 0.00213 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 0.07332 A2 -0.04359 0.07332 A3 -0.02973 -0.02973 0.05946 A4 0.00342 -0.00204 -0.00138 0.07332 A5 -0.00204 0.00342 -0.00138 -0.04359 0.07332 A6 -0.00138 -0.00138 0.00276 -0.02973 -0.02973 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 0.05946 D1 0.00000 0.03232 D2 0.00000 0.00523 0.02424 D3 0.00000 0.00523 -0.01378 0.02424 D4 0.00000 -0.02186 0.00523 0.00523 0.03232 ITU= 0 Eigenvalues --- 0.02092 0.03801 0.05417 0.08493 0.08831 Eigenvalues --- 0.10320 0.11006 0.26663 0.27107 0.27953 Eigenvalues --- 0.28268 0.80009 Angle between quadratic step and forces= 35.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00058194 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50843 0.00009 0.00000 -0.00009 -0.00009 2.50835 R2 2.04368 0.00011 0.00000 0.00039 0.00039 2.04407 R3 2.04368 0.00011 0.00000 0.00039 0.00039 2.04407 R4 2.04368 0.00011 0.00000 0.00039 0.00039 2.04407 R5 2.04368 0.00011 0.00000 0.00039 0.00039 2.04407 A1 2.15481 0.00005 0.00000 0.00054 0.00054 2.15535 A2 2.15481 0.00005 0.00000 0.00054 0.00054 2.15535 A3 1.97356 -0.00010 0.00000 -0.00108 -0.00108 1.97248 A4 2.15481 0.00005 0.00000 0.00054 0.00054 2.15535 A5 2.15481 0.00005 0.00000 0.00054 0.00054 2.15535 A6 1.97356 -0.00010 0.00000 -0.00108 -0.00108 1.97248 D1 3.14159 0.00000 0.00000 0.00001 0.00001 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 -0.00001 -0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.001092 0.001800 YES RMS Displacement 0.000582 0.001200 YES Predicted change in Energy=-2.369893D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3274 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0815 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.0815 -DE/DX = 0.0001 ! ! R4 R(2,5) 1.0815 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.0815 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 123.4617 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4617 -DE/DX = 0.0 ! ! A3 A(3,1,4) 113.0766 -DE/DX = -0.0001 ! ! A4 A(1,2,5) 123.4617 -DE/DX = 0.0 ! ! A5 A(1,2,6) 123.4617 -DE/DX = 0.0 ! ! A6 A(5,2,6) 113.0766 -DE/DX = -0.0001 ! ! D1 D(3,1,2,5) 179.9997 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.0 -DE/DX = 0.0 ! ! 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Rockne Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 17 16:32:43 2016.