Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2796. 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 20-Feb-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\exercise 1\alkene\jmol .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. 0.66377 0. H 0.90205 1.26066 0. H -0.90208 1.26062 0. C 0. -0.66377 0. H -0.90205 -1.26066 0. H 0.90208 -1.26062 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0817 estimate D2E/DX2 ! ! R2 R(1,3) 1.0817 estimate D2E/DX2 ! ! R3 R(1,4) 1.3275 estimate D2E/DX2 ! ! R4 R(4,5) 1.0817 estimate D2E/DX2 ! ! R5 R(4,6) 1.0817 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.017 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.4928 estimate D2E/DX2 ! ! A3 A(3,1,4) 123.4901 estimate D2E/DX2 ! ! A4 A(1,4,5) 123.4928 estimate D2E/DX2 ! ! A5 A(1,4,6) 123.4901 estimate D2E/DX2 ! ! A6 A(5,4,6) 113.017 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.663772 0.000000 2 1 0 0.902050 1.260664 0.000000 3 1 0 -0.902082 1.260624 0.000000 4 6 0 0.000000 -0.663772 0.000000 5 1 0 -0.902050 -1.260664 0.000000 6 1 0 0.902082 -1.260624 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081653 0.000000 3 H 1.081658 1.804132 0.000000 4 C 1.327544 2.125358 2.125336 0.000000 5 H 2.125358 3.100302 2.521288 1.081653 0.000000 6 H 2.125336 2.521288 3.100274 1.081658 1.804132 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.663772 0.000000 2 1 0 -0.902050 1.260664 0.000000 3 1 0 0.902082 1.260624 0.000000 4 6 0 0.000000 -0.663772 0.000000 5 1 0 0.902050 -1.260664 0.000000 6 1 0 -0.902082 -1.260624 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0619652 29.7616594 24.9431473 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 1.254347294678 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -1.704627458169 2.382309705588 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 1.704687929406 2.382234116543 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 0.000000000000 -1.254347294678 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 1.704627458169 -2.382309705588 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -1.704687929406 -2.382234116543 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 5 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of BG symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 5 symmetry adapted cartesian basis functions of BU symmetry. There are 5 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of BG symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 5 symmetry adapted basis functions of BU symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4965135096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 1.00D+00 NBF= 5 1 1 5 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 5 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (AG) (BU) The electronic state of the initial guess is 1-AG. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884413. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=4 I1= 1 I= 8 J= 3 Cut=1.00D-07 Err=2.31D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.251114024360E-01 A.U. after 10 cycles NFock= 9 Conv=0.14D-08 -V/T= 1.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (BU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -0.98709 -0.75699 -0.58857 -0.53150 -0.44266 Alpha occ. eigenvalues -- -0.39224 Alpha virt. eigenvalues -- 0.04252 0.20069 0.21093 0.23159 0.23859 Alpha virt. eigenvalues -- 0.23911 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (BU)--O (AG)--O (AG)--O Eigenvalues -- -0.98709 -0.75699 -0.58857 -0.53150 -0.44266 1 1 C 1S 0.60029 0.44486 0.00000 -0.00206 0.00000 2 1PX 0.00000 0.00000 0.56013 -0.00001 0.50517 3 1PY -0.18413 0.32481 0.00000 0.61367 0.00002 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.22994 0.31353 -0.30517 0.24841 -0.34985 6 3 H 1S 0.22994 0.31352 0.30517 0.24838 0.34987 7 4 C 1S 0.60029 -0.44486 0.00000 -0.00206 0.00000 8 1PX 0.00000 0.00000 0.56013 0.00001 -0.50517 9 1PY 0.18413 0.32481 0.00000 -0.61367 -0.00002 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.22994 -0.31353 0.30517 0.24841 -0.34985 12 6 H 1S 0.22994 -0.31352 -0.30517 0.24838 0.34987 6 7 8 9 10 (AU)--O (BG)--V (BU)--V (BU)--V (BU)--V Eigenvalues -- -0.39224 0.04252 0.20069 0.21093 0.23159 1 1 C 1S 0.00000 0.00000 -0.00003 -0.06027 0.54632 2 1PX 0.00000 0.00000 0.43158 -0.00006 0.00002 3 1PY 0.00000 0.00000 0.00010 0.59581 -0.19876 4 1PZ 0.70711 0.70711 0.00000 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.39604 -0.26593 -0.28462 6 3 H 1S 0.00000 0.00000 -0.39610 -0.26581 -0.28465 7 4 C 1S 0.00000 0.00000 0.00003 0.06027 -0.54632 8 1PX 0.00000 0.00000 0.43158 -0.00006 0.00002 9 1PY 0.00000 0.00000 0.00010 0.59581 -0.19876 10 1PZ 0.70711 -0.70711 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 -0.39604 0.26593 0.28462 12 6 H 1S 0.00000 0.00000 0.39610 0.26581 0.28465 11 12 (AG)--V (AG)--V Eigenvalues -- 0.23859 0.23911 1 1 C 1S 0.00052 0.37369 2 1PX 0.49478 -0.00069 3 1PY 0.00041 0.29917 4 1PZ 0.00000 0.00000 5 2 H 1S 0.35669 -0.36851 6 3 H 1S -0.35773 -0.36750 7 4 C 1S 0.00052 0.37369 8 1PX -0.49478 0.00069 9 1PY -0.00041 -0.29917 10 1PZ 0.00000 0.00000 11 5 H 1S 0.35669 -0.36851 12 6 H 1S -0.35773 -0.36750 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11652 2 1PX 0.00000 1.13788 3 1PY 0.06540 0.00000 1.03200 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.55399 -0.69534 0.42387 0.00000 0.85680 6 3 H 1S 0.55399 0.69535 0.42385 0.00000 -0.00532 7 4 C 1S 0.32490 0.00000 -0.51258 0.00000 -0.00391 8 1PX 0.00000 0.11709 -0.00001 0.00000 0.01161 9 1PY 0.51258 -0.00001 -0.60999 0.00000 -0.01652 10 1PZ 0.00000 0.00000 0.00000 1.00000 0.00000 11 5 H 1S -0.00391 -0.01161 0.01652 0.00000 0.09110 12 6 H 1S -0.00391 0.01161 0.01652 0.00000 -0.02600 6 7 8 9 10 6 3 H 1S 0.85680 7 4 C 1S -0.00391 1.11652 8 1PX -0.01161 0.00000 1.13788 9 1PY -0.01652 -0.06540 0.00000 1.03200 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00000 11 5 H 1S -0.02600 0.55399 0.69534 -0.42387 0.00000 12 6 H 1S 0.09110 0.55399 -0.69535 -0.42385 0.00000 11 12 11 5 H 1S 0.85680 12 6 H 1S -0.00532 0.85680 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11652 2 1PX 0.00000 1.13788 3 1PY 0.00000 0.00000 1.03200 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85680 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85680 7 4 C 1S 0.00000 1.11652 8 1PX 0.00000 0.00000 1.13788 9 1PY 0.00000 0.00000 0.00000 1.03200 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 11 5 H 1S 0.85680 12 6 H 1S 0.00000 0.85680 Gross orbital populations: 1 1 1 C 1S 1.11652 2 1PX 1.13788 3 1PY 1.03200 4 1PZ 1.00000 5 2 H 1S 0.85680 6 3 H 1S 0.85680 7 4 C 1S 1.11652 8 1PX 1.13788 9 1PY 1.03200 10 1PZ 1.00000 11 5 H 1S 0.85680 12 6 H 1S 0.85680 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286399 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856799 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856801 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.286399 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856799 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856801 Mulliken charges: 1 1 C -0.286399 2 H 0.143201 3 H 0.143199 4 C -0.286399 5 H 0.143201 6 H 0.143199 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.749651350961D+01 E-N=-4.055957297311D+01 KE=-6.985148985338D+00 Symmetry AG KE=-3.704675956425D+00 Symmetry BG KE= 0.000000000000D+00 Symmetry AU KE=-6.935245452777D-01 Symmetry BU KE=-2.586948483635D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -0.987092 -0.958160 2 (BU)--O -0.756988 -0.745473 3 (BU)--O -0.588569 -0.548001 4 (AG)--O -0.531496 -0.456674 5 (AG)--O -0.442661 -0.437504 6 (AU)--O -0.392235 -0.346762 7 (BG)--V 0.042522 -0.210585 8 (BU)--V 0.200693 -0.204035 9 (BU)--V 0.210931 -0.126956 10 (BU)--V 0.231586 -0.191094 11 (AG)--V 0.238591 -0.160114 12 (AG)--V 0.239109 -0.189471 Total kinetic energy from orbitals=-6.985148985338D+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 -0.000005956 -0.000256081 0.000000000 2 1 0.000003754 -0.000006228 0.000000000 3 1 -0.000002098 -0.000004160 0.000000000 4 6 0.000005956 0.000256081 0.000000000 5 1 -0.000003754 0.000006228 0.000000000 6 1 0.000002098 0.000004160 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256081 RMS 0.000085432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266469 RMS 0.000068912 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 0.35795 R2 0.00000 0.35795 R3 0.00000 0.00000 0.60089 R4 0.00000 0.00000 0.00000 0.35795 R5 0.00000 0.00000 0.00000 0.00000 0.35795 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 0.03047 D2 0.00000 0.00000 0.03047 D3 0.00000 0.00000 0.00000 0.03047 D4 0.00000 0.00000 0.00000 0.00000 0.03047 ITU= 0 Eigenvalues --- 0.03047 0.03047 0.03047 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.35795 0.35795 0.35795 Eigenvalues --- 0.35795 0.60089 RFO step: Lambda=-1.19581559D-07 EMin= 3.04720971D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.98D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 R2 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R3 2.50869 -0.00027 0.00000 -0.00044 -0.00044 2.50825 R4 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 R5 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 A1 1.97252 0.00001 0.00000 0.00005 0.00005 1.97257 A2 2.15536 -0.00001 0.00000 -0.00004 -0.00004 2.15531 A3 2.15531 0.00000 0.00000 -0.00001 -0.00001 2.15530 A4 2.15536 -0.00001 0.00000 -0.00004 -0.00004 2.15531 A5 2.15531 0.00000 0.00000 -0.00001 -0.00001 2.15530 A6 1.97252 0.00001 0.00000 0.00005 0.00005 1.97257 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.000277 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-5.979078D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0817 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0817 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3275 -DE/DX = -0.0003 ! ! R4 R(4,5) 1.0817 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0817 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.017 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4928 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.4901 -DE/DX = 0.0 ! ! A4 A(1,4,5) 123.4928 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.4901 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.017 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.663772 0.000000 2 1 0 0.902050 1.260664 0.000000 3 1 0 -0.902082 1.260624 0.000000 4 6 0 0.000000 -0.663772 0.000000 5 1 0 -0.902050 -1.260664 0.000000 6 1 0 0.902082 -1.260624 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081653 0.000000 3 H 1.081658 1.804132 0.000000 4 C 1.327544 2.125358 2.125336 0.000000 5 H 2.125358 3.100302 2.521288 1.081653 0.000000 6 H 2.125336 2.521288 3.100274 1.081658 1.804132 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.663772 0.000000 2 1 0 -0.902050 1.260664 0.000000 3 1 0 0.902082 1.260624 0.000000 4 6 0 0.000000 -0.663772 0.000000 5 1 0 0.902050 -1.260664 0.000000 6 1 0 -0.902082 -1.260624 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0619652 29.7616594 24.9431473 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RPM6|ZDO|C2H4|CD2413|20-Feb-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,0.,0.663772,0.|H,0.90205,1.260664,0. |H,-0.902082,1.260624,0.|C,0.,-0.663772,0.|H,-0.90205,-1.260664,0.|H,0 .902082,-1.260624,0.||Version=EM64W-G09RevD.01|State=1-AG|HF=0.0251114 |RMSD=1.361e-009|RMSF=8.543e-005|Dipole=0.,0.,0.|PG=C02H [SGH(C2H4)]|| @ TIME GOES, YOU SAY? AH NO! ALAS, TIME STAYS, WE GO. -- A. DOBSON (1840-1921) Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 20 23:30:22 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\exercise 1\alkene\jmol.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.663772,0. H,0,0.90205,1.260664,0. H,0,-0.902082,1.260624,0. C,0,0.,-0.663772,0. H,0,-0.90205,-1.260664,0. H,0,0.902082,-1.260624,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0817 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0817 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3275 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0817 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0817 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.017 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.4928 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.4901 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 123.4928 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 123.4901 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 113.017 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 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 0.663772 0.000000 2 1 0 0.902050 1.260664 0.000000 3 1 0 -0.902082 1.260624 0.000000 4 6 0 0.000000 -0.663772 0.000000 5 1 0 -0.902050 -1.260664 0.000000 6 1 0 0.902082 -1.260624 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081653 0.000000 3 H 1.081658 1.804132 0.000000 4 C 1.327544 2.125358 2.125336 0.000000 5 H 2.125358 3.100302 2.521288 1.081653 0.000000 6 H 2.125336 2.521288 3.100274 1.081658 1.804132 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.663772 0.000000 2 1 0 -0.902050 1.260664 0.000000 3 1 0 0.902082 1.260624 0.000000 4 6 0 0.000000 -0.663772 0.000000 5 1 0 0.902050 -1.260664 0.000000 6 1 0 -0.902082 -1.260624 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0619652 29.7616594 24.9431473 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 1.254347294678 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -1.704627458169 2.382309705588 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 1.704687929406 2.382234116543 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 0.000000000000 -1.254347294678 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 1.704627458169 -2.382309705588 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -1.704687929406 -2.382234116543 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 5 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of BG symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 5 symmetry adapted cartesian basis functions of BU symmetry. There are 5 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of BG symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 5 symmetry adapted basis functions of BU symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4965135096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 1.00D+00 NBF= 5 1 1 5 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 5 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\exercise 1\alkene\jmol.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) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (BU) (AG) (AG) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884413. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.251114024360E-01 A.U. after 2 cycles NFock= 1 Conv=0.17D-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=867471. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. LinEq1: Iter= 0 NonCon= 12 RMS=5.41D-01 Max=2.89D+00 NDo= 12 AX will form 12 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 12 RMS=4.94D-02 Max=1.77D-01 NDo= 12 LinEq1: Iter= 2 NonCon= 11 RMS=8.34D-03 Max=2.84D-02 NDo= 12 LinEq1: Iter= 3 NonCon= 11 RMS=7.37D-04 Max=4.25D-03 NDo= 12 LinEq1: Iter= 4 NonCon= 11 RMS=4.47D-05 Max=2.01D-04 NDo= 12 LinEq1: Iter= 5 NonCon= 10 RMS=5.18D-06 Max=2.24D-05 NDo= 12 LinEq1: Iter= 6 NonCon= 6 RMS=1.86D-07 Max=9.52D-07 NDo= 12 LinEq1: Iter= 7 NonCon= 0 RMS=2.05D-09 Max=7.71D-09 NDo= 12 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. Isotropic polarizability for W= 0.000000 14.74 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) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (BU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -0.98709 -0.75699 -0.58857 -0.53150 -0.44266 Alpha occ. eigenvalues -- -0.39224 Alpha virt. eigenvalues -- 0.04252 0.20069 0.21093 0.23159 0.23859 Alpha virt. eigenvalues -- 0.23911 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (BU)--O (AG)--O (AG)--O Eigenvalues -- -0.98709 -0.75699 -0.58857 -0.53150 -0.44266 1 1 C 1S 0.60029 0.44486 0.00000 -0.00206 0.00000 2 1PX 0.00000 0.00000 0.56013 -0.00001 0.50517 3 1PY -0.18413 0.32481 0.00000 0.61367 0.00002 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.22994 0.31353 -0.30517 0.24841 -0.34985 6 3 H 1S 0.22994 0.31352 0.30517 0.24838 0.34987 7 4 C 1S 0.60029 -0.44486 0.00000 -0.00206 0.00000 8 1PX 0.00000 0.00000 0.56013 0.00001 -0.50517 9 1PY 0.18413 0.32481 0.00000 -0.61367 -0.00002 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.22994 -0.31353 0.30517 0.24841 -0.34985 12 6 H 1S 0.22994 -0.31352 -0.30517 0.24838 0.34987 6 7 8 9 10 (AU)--O (BG)--V (BU)--V (BU)--V (BU)--V Eigenvalues -- -0.39224 0.04252 0.20069 0.21093 0.23159 1 1 C 1S 0.00000 0.00000 -0.00003 -0.06027 0.54632 2 1PX 0.00000 0.00000 0.43158 -0.00006 0.00002 3 1PY 0.00000 0.00000 0.00010 0.59581 -0.19876 4 1PZ 0.70711 0.70711 0.00000 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.39604 -0.26593 -0.28462 6 3 H 1S 0.00000 0.00000 -0.39610 -0.26581 -0.28465 7 4 C 1S 0.00000 0.00000 0.00003 0.06027 -0.54632 8 1PX 0.00000 0.00000 0.43158 -0.00006 0.00002 9 1PY 0.00000 0.00000 0.00010 0.59581 -0.19876 10 1PZ 0.70711 -0.70711 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 -0.39604 0.26593 0.28462 12 6 H 1S 0.00000 0.00000 0.39610 0.26581 0.28465 11 12 (AG)--V (AG)--V Eigenvalues -- 0.23859 0.23911 1 1 C 1S 0.00052 0.37369 2 1PX 0.49478 -0.00069 3 1PY 0.00041 0.29917 4 1PZ 0.00000 0.00000 5 2 H 1S 0.35669 -0.36851 6 3 H 1S -0.35773 -0.36750 7 4 C 1S 0.00052 0.37369 8 1PX -0.49478 0.00069 9 1PY -0.00041 -0.29917 10 1PZ 0.00000 0.00000 11 5 H 1S 0.35669 -0.36851 12 6 H 1S -0.35773 -0.36750 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11652 2 1PX 0.00000 1.13788 3 1PY 0.06540 0.00000 1.03200 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.55399 -0.69534 0.42387 0.00000 0.85680 6 3 H 1S 0.55399 0.69535 0.42385 0.00000 -0.00532 7 4 C 1S 0.32490 0.00000 -0.51258 0.00000 -0.00391 8 1PX 0.00000 0.11709 -0.00001 0.00000 0.01161 9 1PY 0.51258 -0.00001 -0.60999 0.00000 -0.01652 10 1PZ 0.00000 0.00000 0.00000 1.00000 0.00000 11 5 H 1S -0.00391 -0.01161 0.01652 0.00000 0.09110 12 6 H 1S -0.00391 0.01161 0.01652 0.00000 -0.02600 6 7 8 9 10 6 3 H 1S 0.85680 7 4 C 1S -0.00391 1.11652 8 1PX -0.01161 0.00000 1.13788 9 1PY -0.01652 -0.06540 0.00000 1.03200 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00000 11 5 H 1S -0.02600 0.55399 0.69534 -0.42387 0.00000 12 6 H 1S 0.09110 0.55399 -0.69535 -0.42385 0.00000 11 12 11 5 H 1S 0.85680 12 6 H 1S -0.00532 0.85680 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11652 2 1PX 0.00000 1.13788 3 1PY 0.00000 0.00000 1.03200 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85680 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85680 7 4 C 1S 0.00000 1.11652 8 1PX 0.00000 0.00000 1.13788 9 1PY 0.00000 0.00000 0.00000 1.03200 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 11 5 H 1S 0.85680 12 6 H 1S 0.00000 0.85680 Gross orbital populations: 1 1 1 C 1S 1.11652 2 1PX 1.13788 3 1PY 1.03200 4 1PZ 1.00000 5 2 H 1S 0.85680 6 3 H 1S 0.85680 7 4 C 1S 1.11652 8 1PX 1.13788 9 1PY 1.03200 10 1PZ 1.00000 11 5 H 1S 0.85680 12 6 H 1S 0.85680 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286399 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856799 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856801 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.286399 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856799 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856801 Mulliken charges: 1 1 C -0.286399 2 H 0.143201 3 H 0.143199 4 C -0.286399 5 H 0.143201 6 H 0.143199 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 APT charges: 1 1 C -0.339231 2 H 0.169618 3 H 0.169613 4 C -0.339231 5 H 0.169618 6 H 0.169613 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.749651350961D+01 E-N=-4.055957297095D+01 KE=-6.985148985632D+00 Symmetry AG KE=-3.704675956360D+00 Symmetry BG KE= 0.000000000000D+00 Symmetry AU KE=-6.935245452777D-01 Symmetry BU KE=-2.586948483994D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -0.987092 -0.958160 2 (BU)--O -0.756988 -0.745473 3 (BU)--O -0.588569 -0.548001 4 (AG)--O -0.531496 -0.456674 5 (AG)--O -0.442661 -0.437504 6 (AU)--O -0.392235 -0.346762 7 (BG)--V 0.042522 -0.210585 8 (BU)--V 0.200693 -0.204035 9 (BU)--V 0.210931 -0.126956 10 (BU)--V 0.231586 -0.191094 11 (AG)--V 0.238591 -0.160114 12 (AG)--V 0.239109 -0.189471 Total kinetic energy from orbitals=-6.985148985632D+00 Exact polarizability: 11.796 0.000 28.988 0.000 0.000 3.424 Approx polarizability: 7.619 0.000 20.777 0.000 0.000 2.129 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 --- -6.6083 -0.0004 -0.0001 -0.0001 15.6471 17.4400 Low frequencies --- 837.6265 868.8707 1048.7522 Diagonal vibrational polarizability: 1.2560715 0.8707512 3.3583307 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 BU AU BG Frequencies -- 837.6265 868.8707 1048.7522 Red. masses -- 1.0540 1.0078 1.5401 Frc consts -- 0.4357 0.4483 0.9980 IR Inten -- 22.5166 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.16 2 1 -0.27 -0.42 0.00 0.00 0.00 0.50 0.00 0.00 -0.49 3 1 -0.27 0.42 0.00 0.00 0.00 -0.50 0.00 0.00 -0.49 4 6 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 5 1 -0.27 -0.42 0.00 0.00 0.00 0.50 0.00 0.00 0.49 6 1 -0.27 0.42 0.00 0.00 0.00 -0.50 0.00 0.00 0.49 4 5 6 AU AG AG Frequencies -- 1067.7794 1131.3378 1323.7026 Red. masses -- 1.1607 1.5963 1.0103 Frc consts -- 0.7797 1.2037 1.0430 IR Inten -- 142.2831 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.16 0.00 0.00 0.00 0.01 0.00 2 1 0.00 0.00 0.50 -0.19 -0.45 0.00 0.27 0.42 0.00 3 1 0.00 0.00 0.50 -0.19 0.45 0.00 -0.27 0.42 0.00 4 6 0.00 0.00 -0.08 -0.16 0.00 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 0.50 0.19 0.45 0.00 -0.27 -0.42 0.00 6 1 0.00 0.00 0.50 0.19 -0.45 0.00 0.27 -0.42 0.00 7 8 9 BU AG AG Frequencies -- 1333.6688 1776.8529 2709.0643 Red. masses -- 1.1038 7.6157 1.0829 Frc consts -- 1.1567 14.1664 4.6825 IR Inten -- 26.2410 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 0.55 0.00 -0.06 0.00 0.00 2 1 -0.31 -0.39 0.00 -0.30 0.11 0.00 0.40 -0.30 0.00 3 1 0.31 -0.39 0.00 0.30 0.11 0.00 0.40 0.30 0.00 4 6 0.00 0.07 0.00 0.00 -0.55 0.00 0.06 0.00 0.00 5 1 -0.31 -0.39 0.00 0.30 -0.11 0.00 -0.40 0.30 0.00 6 1 0.31 -0.39 0.00 -0.30 -0.11 0.00 -0.40 -0.30 0.00 10 11 12 BU AG BU Frequencies -- 2742.9634 2783.7231 2788.6546 Red. masses -- 1.1050 1.0563 1.0551 Frc consts -- 4.8984 4.8228 4.8343 IR Inten -- 109.7148 0.0000 136.8939 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 2 1 -0.40 0.30 0.00 -0.42 0.27 0.00 0.42 -0.28 0.00 3 1 -0.40 -0.30 0.00 0.42 0.27 0.00 -0.42 -0.28 0.00 4 6 0.07 0.00 0.00 0.00 0.05 0.00 0.00 0.05 0.00 5 1 -0.40 0.30 0.00 0.42 -0.27 0.00 0.42 -0.28 0.00 6 1 -0.40 -0.30 0.00 -0.42 -0.27 0.00 -0.42 -0.28 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 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 -- 11.71439 60.63980 72.35419 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 7.39380 1.42833 1.19708 Rotational constants (GHZ): 154.06197 29.76166 24.94315 Zero-point vibrational energy 122096.8 (Joules/Mol) 29.18184 (Kcal/Mol) Vibrational temperatures: 1205.16 1250.11 1508.92 1536.29 1627.74 (Kelvin) 1904.51 1918.85 2556.49 3897.73 3946.51 4005.15 4012.25 Zero-point correction= 0.046504 (Hartree/Particle) Thermal correction to Energy= 0.049568 Thermal correction to Enthalpy= 0.050512 Thermal correction to Gibbs Free Energy= 0.024987 Sum of electronic and zero-point Energies= 0.071616 Sum of electronic and thermal Energies= 0.074679 Sum of electronic and thermal Enthalpies= 0.075624 Sum of electronic and thermal Free Energies= 0.050099 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.104 8.285 53.722 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 17.203 Vibrational 29.327 2.324 0.592 Q Log10(Q) Ln(Q) Total Bot 0.321175D-11 -11.493258 -26.464204 Total V=0 0.789144D+10 9.897156 22.789044 Vib (Bot) 0.429077D-21 -21.367465 -49.200406 Vib (V=0) 0.105426D+01 0.022949 0.052842 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.128318D+04 3.108287 7.157095 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005956 -0.000256080 0.000000000 2 1 0.000003754 -0.000006228 0.000000000 3 1 -0.000002098 -0.000004160 0.000000000 4 6 0.000005956 0.000256080 0.000000000 5 1 -0.000003754 0.000006228 0.000000000 6 1 0.000002098 0.000004160 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256080 RMS 0.000085432 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000266469 RMS 0.000068912 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 0.27151 R2 0.01307 0.27151 R3 0.03150 0.03150 0.78703 R4 0.00117 0.00098 0.03150 0.27151 R5 0.00098 0.00117 0.03150 0.01307 0.27151 A1 0.00215 0.00215 -0.03311 -0.00064 -0.00064 A2 0.01854 -0.02069 0.01656 0.00207 -0.00143 A3 -0.02069 0.01854 0.01656 -0.00143 0.00207 A4 0.00207 -0.00143 0.01656 0.01854 -0.02069 A5 -0.00143 0.00207 0.01656 -0.02069 0.01854 A6 -0.00064 -0.00064 -0.03311 0.00215 0.00215 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 0.05945 A2 -0.02972 0.07325 A3 -0.02972 -0.04353 0.07325 A4 -0.00138 0.00342 -0.00204 0.07325 A5 -0.00138 -0.00204 0.00342 -0.04353 0.07325 A6 0.00276 -0.00138 -0.00138 -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 0.03227 D2 0.00000 0.00523 0.02420 D3 0.00000 0.00523 -0.01374 0.02420 D4 0.00000 -0.02182 0.00523 0.00523 0.03228 ITU= 0 Eigenvalues --- 0.02092 0.03795 0.05409 0.08491 0.08828 Eigenvalues --- 0.10308 0.10996 0.26648 0.27092 0.27941 Eigenvalues --- 0.28255 0.79937 Angle between quadratic step and forces= 19.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.48D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04403 0.00000 0.00000 0.00004 0.00004 2.04407 R2 2.04404 0.00000 0.00000 0.00003 0.00003 2.04407 R3 2.50869 -0.00027 0.00000 -0.00035 -0.00035 2.50835 R4 2.04403 0.00000 0.00000 0.00004 0.00004 2.04407 R5 2.04404 0.00000 0.00000 0.00003 0.00003 2.04407 A1 1.97252 0.00001 0.00000 -0.00004 -0.00004 1.97248 A2 2.15536 -0.00001 0.00000 0.00000 0.00000 2.15535 A3 2.15531 0.00000 0.00000 0.00004 0.00004 2.15535 A4 2.15536 -0.00001 0.00000 0.00000 0.00000 2.15535 A5 2.15531 0.00000 0.00000 0.00004 0.00004 2.15535 A6 1.97252 0.00001 0.00000 -0.00004 -0.00004 1.97248 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.000175 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-4.617878D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0817 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0817 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3275 -DE/DX = -0.0003 ! ! R4 R(4,5) 1.0817 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0817 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.017 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4928 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.4901 -DE/DX = 0.0 ! ! A4 A(1,4,5) 123.4928 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.4901 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.017 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RPM6|ZDO|C2H4|CD2413|20-Feb-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,0.,0.663772,0.|H,0.90205,1.260664,0.|H,-0.902082 ,1.260624,0.|C,0.,-0.663772,0.|H,-0.90205,-1.260664,0.|H,0.902082,-1.2 60624,0.||Version=EM64W-G09RevD.01|State=1-AG|HF=0.0251114|RMSD=1.748e -010|RMSF=8.543e-005|ZeroPoint=0.0465042|Thermal=0.0495681|Dipole=0.,0 .,0.|DipoleDeriv=-0.3360098,-0.0000013,0.,-0.0000061,-0.3268068,0.,0., 0.,-0.3548768,0.168007,0.1047693,0.,0.0347625,0.1634086,0.,0.,0.,0.177 4387,0.168003,-0.104768,0.,-0.0347565,0.1633974,0.,0.,0.,0.1774382,-0. 3360098,-0.0000013,0.,-0.0000061,-0.3268068,0.,0.,0.,-0.3548768,0.1680 07,0.1047693,0.,0.0347625,0.1634086,0.,0.,0.,0.1774387,0.168003,-0.104 768,0.,-0.0347565,0.1633974,0.,0.,0.,0.1774382|Polar=11.7962297,0.0000 549,28.9880041,0.,0.,3.4240215|HyperPolar=0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .|PG=C02H [SGH(C2H4)]|NImag=0||0.41477213,0.00000351,0.89299851,0.,0., 0.13153926,-0.16953532,-0.08740852,0.,0.19545859,-0.08429640,-0.090637 27,0.,0.10692289,0.12204340,0.,0.,-0.04341638,0.,0.,0.02303553,-0.1695 4152,0.08740331,0.,-0.02487185,0.00665365,0.,0.19546623,0.08429185,-0. 09062875,0.,-0.00665473,0.00624011,0.,-0.10691882,0.12203558,0.,0.,-0. 04341730,0.,0.,0.00863990,0.,0.,0.02303560,-0.07150912,-0.00000038,0., -0.00209238,-0.02912367,0.,-0.00209384,0.02912509,0.,0.41477213,-0.000 00038,-0.64360470,0.,-0.01287174,-0.03406361,0.,0.01287383,-0.03406423 ,0.,0.00000351,0.89299851,0.,0.,-0.05707662,0.,0.,0.00618515,0.,0.,0.0 0618597,0.,0.,0.13153926,-0.00209238,-0.01287174,0.,-0.00025062,-0.000 07217,0.,0.00129161,0.00008430,0.,-0.16953532,-0.08740852,0.,0.1954585 9,-0.02912367,-0.03406361,0.,-0.00007217,-0.00306313,0.,-0.00008429,-0 .00051947,0.,-0.08429640,-0.09063727,0.,0.10692289,0.12204340,0.,0.,0. 00618515,0.,0.,0.00997654,0.,0.,-0.00442077,0.,0.,-0.04341638,0.,0.,0. 02303553,-0.00209384,0.01287383,0.,0.00129161,-0.00008429,0.,-0.000250 59,0.00007230,0.,-0.16954152,0.08740331,0.,-0.02487185,0.00665365,0.,0 .19546623,0.02912509,-0.03406423,0.,0.00008430,-0.00051947,0.,0.000072 30,-0.00306321,0.,0.08429185,-0.09062875,0.,-0.00665473,0.00624011,0., -0.10691882,0.12203558,0.,0.,0.00618597,0.,0.,-0.00442077,0.,0.,0.0099 7657,0.,0.,-0.04341730,0.,0.,0.00863990,0.,0.,0.02303560||0.00000596,0 .00025608,0.,-0.00000375,0.00000623,0.,0.00000210,0.00000416,0.,-0.000 00596,-0.00025608,0.,0.00000375,-0.00000623,0.,-0.00000210,-0.00000416 ,0.|||@ TIME GOES, YOU SAY? AH NO! ALAS, TIME STAYS, WE GO. -- A. DOBSON (1840-1921) Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 20 23:30:28 2017.