Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6548. 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 12-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\wcc14\Desktop\Yr3 Computational-Tranistion State\Exerc ise 1\ethene (optimise to minimum).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 2.28463 -0.66119 -0.42425 C 2.28284 0.66617 -0.42369 H 3.09254 -1.25861 -0.02541 H 3.08913 1.26543 -0.02435 H 1.46913 1.25859 -0.82328 H 1.47256 -1.25547 -0.8244 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) 1.0811 estimate D2E/DX2 ! ! R3 R(1,6) 1.0829 estimate D2E/DX2 ! ! R4 R(2,4) 1.0811 estimate D2E/DX2 ! ! R5 R(2,5) 1.0829 estimate D2E/DX2 ! ! A1 A(2,1,3) 123.6055 estimate D2E/DX2 ! ! A2 A(2,1,6) 123.2237 estimate D2E/DX2 ! ! A3 A(3,1,6) 113.1707 estimate D2E/DX2 ! ! A4 A(1,2,4) 123.6056 estimate D2E/DX2 ! ! A5 A(1,2,5) 123.2233 estimate D2E/DX2 ! ! A6 A(4,2,5) 113.1709 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -179.8802 estimate D2E/DX2 ! ! D3 D(6,1,2,4) 179.8839 estimate D2E/DX2 ! ! D4 D(6,1,2,5) 0.0036 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 2.284632 -0.661193 -0.424248 2 6 0 2.282838 0.666171 -0.423687 3 1 0 3.092539 -1.258605 -0.025411 4 1 0 3.089126 1.265429 -0.024345 5 1 0 1.469133 1.258585 -0.823284 6 1 0 1.472561 -1.255471 -0.824396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327365 0.000000 3 H 1.081058 2.125794 0.000000 4 H 2.125795 1.081057 2.524037 0.000000 5 H 2.123633 1.082935 3.099725 1.806302 0.000000 6 H 1.082933 2.123635 1.806299 3.099726 2.514059 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 -0.663682 -0.000692 -0.000228 2 6 0 0.663683 -0.000693 -0.000237 3 1 0 -1.262018 -0.901070 0.000707 4 1 0 1.262019 -0.901069 0.000691 5 1 0 1.257027 0.905226 0.000716 6 1 0 -1.257031 0.905222 0.000674 --------------------------------------------------------------------- Rotational constants (GHZ): 153.6920674 29.7865662 24.9509177 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.254178124568 -0.001308091412 -0.000431304992 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 1.254178829055 -0.001308988646 -0.000446951313 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 -2.384867558459 -1.702775389280 0.001336262255 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 2.384870237529 -1.702773678667 0.001306587149 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 2.375437648639 1.710629784584 0.001353024908 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 -2.375444554633 1.710621763708 0.001273663520 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 27.4962568516 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) = 0.251161046045E-01 A.U. after 9 cycles NFock= 9 Conv=0.35D-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 -- -0.98713 -0.75656 -0.58881 -0.53115 -0.44274 Alpha occ. eigenvalues -- -0.39226 Alpha virt. eigenvalues -- 0.04257 0.20074 0.21079 0.23163 0.23862 Alpha virt. eigenvalues -- 0.23891 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.98713 -0.75656 -0.58881 -0.53115 -0.44274 1 1 C 1S 0.60028 0.44499 -0.00065 0.00169 0.00060 2 1PX 0.18441 -0.32484 0.00307 0.61368 0.00027 3 1PY 0.00027 -0.00029 0.56003 -0.00321 0.50512 4 1PZ 0.00014 0.00018 -0.00001 -0.00063 -0.00004 5 2 C 1S 0.60028 -0.44499 -0.00065 0.00169 -0.00060 6 1PX -0.18441 -0.32484 -0.00307 -0.61368 0.00026 7 1PY 0.00027 0.00029 0.56003 -0.00321 -0.50512 8 1PZ 0.00015 -0.00018 0.00000 -0.00063 -0.00004 9 3 H 1S 0.22978 0.31426 -0.30605 -0.24759 -0.34901 10 4 H 1S 0.22978 -0.31426 -0.30605 -0.24760 0.34901 11 5 H 1S 0.22991 -0.31257 0.30445 -0.24917 -0.35078 12 6 H 1S 0.22991 0.31257 0.30445 -0.24917 0.35078 6 7 8 9 10 O V V V V Eigenvalues -- -0.39226 0.04257 0.20074 0.21079 0.23163 1 1 C 1S -0.00028 -0.00037 0.00309 0.05733 -0.54652 2 1PX 0.00065 0.00036 -0.00161 0.59463 -0.20215 3 1PY 0.00003 0.00001 0.43168 -0.00591 -0.00298 4 1PZ 0.70711 0.70711 -0.00001 -0.00046 -0.00038 5 2 C 1S -0.00030 0.00038 0.00309 -0.05733 0.54653 6 1PX -0.00064 0.00036 0.00163 0.59463 -0.20214 7 1PY -0.00003 0.00001 0.43168 0.00589 0.00298 8 1PZ 0.70711 -0.70711 0.00001 0.00046 0.00039 9 3 H 1S -0.00012 0.00025 0.39247 0.26414 0.28124 10 4 H 1S -0.00008 -0.00025 0.39246 -0.26417 -0.28125 11 5 H 1S -0.00011 -0.00025 -0.39952 -0.27076 -0.28520 12 6 H 1S -0.00009 0.00024 -0.39951 0.27078 0.28519 11 12 V V Eigenvalues -- 0.23862 0.23891 1 1 C 1S -0.00318 0.37370 2 1PX 0.00559 -0.29897 3 1PY 0.49479 -0.00272 4 1PZ -0.00001 0.00032 5 2 C 1S 0.00274 0.37370 6 1PX 0.00524 0.29897 7 1PY -0.49478 -0.00331 8 1PZ 0.00000 0.00033 9 3 H 1S 0.36154 -0.37155 10 4 H 1S -0.36110 -0.37197 11 5 H 1S 0.35320 -0.36414 12 6 H 1S -0.35276 -0.36456 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11670 2 1PX -0.06564 1.03228 3 1PY -0.00007 0.00005 1.13758 4 1PZ -0.00008 0.00008 0.00000 1.00000 5 2 C 1S 0.32465 0.51256 -0.00076 -0.00041 1.11670 6 1PX -0.51256 -0.61018 0.00086 -0.00031 0.06564 7 1PY -0.00077 -0.00086 0.11700 -0.00001 -0.00007 8 1PZ -0.00039 0.00031 0.00001 1.00000 -0.00008 9 3 H 1S 0.55469 -0.42537 -0.69384 0.00035 -0.00384 10 4 H 1S -0.00384 -0.01666 0.01168 0.00012 0.55469 11 5 H 1S -0.00382 -0.01626 -0.01147 0.00013 0.55339 12 6 H 1S 0.55339 -0.42204 0.69692 0.00034 -0.00382 6 7 8 9 10 6 1PX 1.03228 7 1PY -0.00005 1.13758 8 1PZ -0.00007 0.00000 1.00000 9 3 H 1S 0.01666 0.01168 0.00012 0.85667 10 4 H 1S 0.42538 -0.69384 0.00035 -0.02560 0.85667 11 5 H 1S 0.42204 0.69692 0.00036 0.09108 -0.00570 12 6 H 1S 0.01626 -0.01147 0.00012 -0.00570 0.09108 11 12 11 5 H 1S 0.85677 12 6 H 1S -0.02623 0.85677 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11670 2 1PX 0.00000 1.03228 3 1PY 0.00000 0.00000 1.13758 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11670 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 1.03228 7 1PY 0.00000 1.13758 8 1PZ 0.00000 0.00000 1.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.85667 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85667 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 0.85677 12 6 H 1S 0.00000 0.85677 Gross orbital populations: 1 1 1 C 1S 1.11670 2 1PX 1.03228 3 1PY 1.13758 4 1PZ 1.00000 5 2 C 1S 1.11670 6 1PX 1.03228 7 1PY 1.13758 8 1PZ 1.00000 9 3 H 1S 0.85667 10 4 H 1S 0.85667 11 5 H 1S 0.85677 12 6 H 1S 0.85677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286560 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.286560 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856671 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856671 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856769 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856769 Mulliken charges: 1 1 C -0.286560 2 C -0.286560 3 H 0.143329 4 H 0.143329 5 H 0.143231 6 H 0.143231 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= 0.0073 Z= 0.0032 Tot= 0.0079 N-N= 2.749625685162D+01 E-N=-4.056029789357D+01 KE=-6.984691306366D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.987125 -0.958160 2 O -0.756556 -0.745101 3 O -0.588811 -0.548280 4 O -0.531154 -0.456406 5 O -0.442744 -0.437614 6 O -0.392255 -0.346785 7 V 0.042565 -0.210565 8 V 0.200743 -0.203994 9 V 0.210785 -0.127678 10 V 0.231631 -0.190476 11 V 0.238622 -0.160095 12 V 0.238911 -0.189682 Total kinetic energy from orbitals=-6.984691306366D+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 -0.000711136 -0.000068792 -0.000207835 2 6 -0.000715118 0.000066974 -0.000203592 3 1 0.000129576 -0.000118852 -0.000009107 4 1 0.000129211 0.000119283 -0.000008865 5 1 0.000584786 0.000000405 0.000213537 6 1 0.000582681 0.000000984 0.000215862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000715118 RMS 0.000328858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000517974 RMS 0.000285690 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 0.60132 R2 0.00000 0.35867 R3 0.00000 0.00000 0.35642 R4 0.00000 0.00000 0.00000 0.35867 R5 0.00000 0.00000 0.00000 0.00000 0.35642 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.03050 D2 0.00000 0.00000 0.03050 D3 0.00000 0.00000 0.00000 0.03050 D4 0.00000 0.00000 0.00000 0.00000 0.03050 ITU= 0 Eigenvalues --- 0.03050 0.03050 0.03050 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.35642 0.35642 0.35867 Eigenvalues --- 0.35867 0.60132 RFO step: Lambda=-6.13320502D-06 EMin= 3.04957316D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00214123 RMS(Int)= 0.00000450 Iteration 2 RMS(Cart)= 0.00000427 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50836 0.00019 0.00000 0.00031 0.00031 2.50867 R2 2.04290 0.00016 0.00000 0.00044 0.00044 2.04335 R3 2.04645 -0.00052 0.00000 -0.00145 -0.00145 2.04500 R4 2.04290 0.00016 0.00000 0.00044 0.00044 2.04335 R5 2.04645 -0.00052 0.00000 -0.00145 -0.00145 2.04500 A1 2.15732 -0.00018 0.00000 -0.00112 -0.00113 2.15620 A2 2.15066 0.00044 0.00000 0.00273 0.00273 2.15339 A3 1.97520 -0.00026 0.00000 -0.00160 -0.00160 1.97360 A4 2.15733 -0.00018 0.00000 -0.00113 -0.00113 2.15620 A5 2.15065 0.00044 0.00000 0.00273 0.00273 2.15338 A6 1.97521 -0.00026 0.00000 -0.00160 -0.00160 1.97360 D1 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D2 -3.13950 -0.00011 0.00000 -0.00368 -0.00368 3.14000 D3 3.13957 0.00011 0.00000 0.00364 0.00364 -3.13998 D4 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 Item Value Threshold Converged? Maximum Force 0.000518 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.004029 0.001800 NO RMS Displacement 0.002140 0.001200 NO Predicted change in Energy=-3.066604D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.283212 -0.661278 -0.423729 2 6 0 2.281409 0.666251 -0.423154 3 1 0 3.092629 -1.257801 -0.025990 4 1 0 3.089210 1.264626 -0.024911 5 1 0 1.470473 1.260717 -0.823247 6 1 0 1.473895 -1.257599 -0.824340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327530 0.000000 3 H 1.081293 2.125510 0.000000 4 H 2.125510 1.081292 2.522430 0.000000 5 H 2.124670 1.082166 3.099991 1.804901 0.000000 6 H 1.082165 2.124671 1.804899 3.099991 2.518319 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 -0.663765 -0.000301 0.000180 2 6 0 0.663765 -0.000301 0.000182 3 1 0 -1.261215 -0.901548 -0.000537 4 1 0 1.261215 -0.901547 -0.000549 5 1 0 1.259159 0.903352 -0.000539 6 1 0 -1.259160 0.903351 -0.000545 --------------------------------------------------------------------- Rotational constants (GHZ): 153.9307491 29.7701917 24.9457009 Standard basis: VSTO-6G (5D, 7F) 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 27.4965628064 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: "\\icnas4.cc.ic.ac.uk\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 1\ethene (optimise to minimum).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) = 0.251123134415E-01 A.U. after 8 cycles NFock= 7 Conv=0.76D-08 -V/T= 1.0036 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 -0.000260268 0.000224584 -0.000240876 2 6 -0.000259662 -0.000225203 -0.000242597 3 1 0.000064941 -0.000072872 0.000088164 4 1 0.000064470 0.000073095 0.000089034 5 1 0.000195443 -0.000002430 0.000153154 6 1 0.000195076 0.000002825 0.000153121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260268 RMS 0.000168505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204416 RMS 0.000127346 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.79D-06 DEPred=-3.07D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 7.36D-03 DXNew= 5.0454D-01 2.2067D-02 Trust test= 1.24D+00 RLast= 7.36D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.62051 R2 -0.00208 0.35484 R3 -0.00708 0.01089 0.33374 R4 -0.00209 -0.00383 0.01090 0.35484 R5 -0.00709 0.01090 -0.02271 0.01091 0.33367 A1 -0.00183 0.00386 -0.00849 0.00387 -0.00850 A2 0.00583 -0.00920 0.01927 -0.00921 0.01930 A3 -0.00399 0.00534 -0.01078 0.00534 -0.01080 A4 -0.00184 0.00387 -0.00849 0.00387 -0.00851 A5 0.00584 -0.00922 0.01930 -0.00923 0.01932 A6 -0.00400 0.00534 -0.01080 0.00535 -0.01081 D1 0.00006 -0.00001 -0.00002 -0.00001 -0.00002 D2 -0.01108 0.00130 0.00383 0.00131 0.00384 D3 0.01106 -0.00128 -0.00389 -0.00128 -0.00389 D4 -0.00009 0.00003 -0.00003 0.00003 -0.00003 A1 A2 A3 A4 A5 A1 0.15686 A2 0.00720 0.14363 A3 -0.00406 0.00917 0.15489 A4 -0.00315 0.00721 -0.00406 0.15685 A5 0.00721 -0.01639 0.00918 0.00722 0.14358 A6 -0.00406 0.00918 -0.00512 -0.00407 0.00919 D1 -0.00001 0.00002 -0.00001 -0.00001 0.00002 D2 0.00097 -0.00315 0.00218 0.00097 -0.00316 D3 -0.00099 0.00319 -0.00221 -0.00099 0.00320 D4 -0.00001 0.00002 -0.00001 -0.00001 0.00002 A6 D1 D2 D3 D4 A6 0.15488 D1 -0.00001 0.03050 D2 0.00219 -0.00004 0.03690 D3 -0.00221 0.00004 -0.00639 0.03687 D4 -0.00001 0.00000 0.00005 -0.00005 0.03050 ITU= 1 0 Eigenvalues --- 0.03050 0.03050 0.04130 0.09820 0.16000 Eigenvalues --- 0.16000 0.16010 0.31485 0.35642 0.35867 Eigenvalues --- 0.36052 0.62149 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-7.01509179D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31009 -0.31009 Iteration 1 RMS(Cart)= 0.00168274 RMS(Int)= 0.00000290 Iteration 2 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50867 -0.00015 0.00010 -0.00034 -0.00024 2.50842 R2 2.04335 0.00012 0.00014 0.00044 0.00058 2.04392 R3 2.04500 -0.00020 -0.00045 -0.00074 -0.00119 2.04381 R4 2.04335 0.00012 0.00014 0.00044 0.00058 2.04392 R5 2.04500 -0.00020 -0.00045 -0.00074 -0.00119 2.04381 A1 2.15620 -0.00008 -0.00035 -0.00064 -0.00099 2.15520 A2 2.15339 0.00017 0.00085 0.00141 0.00225 2.15564 A3 1.97360 -0.00009 -0.00050 -0.00076 -0.00126 1.97235 A4 2.15620 -0.00008 -0.00035 -0.00064 -0.00099 2.15520 A5 2.15338 0.00017 0.00085 0.00141 0.00225 2.15564 A6 1.97360 -0.00009 -0.00050 -0.00076 -0.00126 1.97234 D1 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00000 D2 3.14000 0.00009 -0.00114 0.00375 0.00261 -3.14058 D3 -3.13998 -0.00009 0.00113 -0.00377 -0.00264 3.14056 D4 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.003065 0.001800 NO RMS Displacement 0.001682 0.001200 NO Predicted change in Energy=-1.150289D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.282750 -0.661214 -0.424837 2 6 0 2.280947 0.666186 -0.424263 3 1 0 3.092406 -1.257010 -0.025667 4 1 0 3.088982 1.263833 -0.024576 5 1 0 1.471163 1.262339 -0.822473 6 1 0 1.474582 -1.259219 -0.823555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327401 0.000000 3 H 1.081598 2.125095 0.000000 4 H 2.125094 1.081598 2.520846 0.000000 5 H 2.125287 1.081536 3.100073 1.803880 0.000000 6 H 1.081536 2.125287 1.803880 3.100072 2.521561 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 -0.663700 0.000039 -0.000116 2 6 0 0.663701 0.000039 -0.000114 3 1 0 -1.260423 -0.902056 0.000345 4 1 0 1.260423 -0.902056 0.000347 5 1 0 1.260781 0.901823 0.000342 6 1 0 -1.260780 0.901824 0.000350 --------------------------------------------------------------------- Rotational constants (GHZ): 154.1049631 29.7664051 24.9476095 Standard basis: VSTO-6G (5D, 7F) 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 27.4976996385 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: "\\icnas4.cc.ic.ac.uk\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 1\ethene (optimise to minimum).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) = 0.251114516275E-01 A.U. after 8 cycles NFock= 7 Conv=0.25D-08 -V/T= 1.0036 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 -0.000007617 0.000092795 0.000069298 2 6 -0.000006767 -0.000092959 0.000068207 3 1 0.000051727 -0.000026462 -0.000010688 4 1 0.000051709 0.000026679 -0.000010601 5 1 -0.000044716 0.000016513 -0.000057859 6 1 -0.000044335 -0.000016566 -0.000058357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092959 RMS 0.000050036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063886 RMS 0.000040274 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.62D-07 DEPred=-1.15D-06 R= 7.49D-01 TightC=F SS= 1.41D+00 RLast= 5.71D-03 DXNew= 5.0454D-01 1.7132D-02 Trust test= 7.49D-01 RLast= 5.71D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.62005 R2 -0.00014 0.35100 R3 -0.01256 0.01631 0.34081 R4 -0.00015 -0.00768 0.01633 0.35098 R5 -0.01257 0.01633 -0.01564 0.01636 0.34076 A1 -0.00379 0.00604 -0.00691 0.00604 -0.00692 A2 0.01033 -0.01426 0.01594 -0.01428 0.01596 A3 -0.00654 0.00822 -0.00902 0.00823 -0.00903 A4 -0.00380 0.00604 -0.00692 0.00605 -0.00693 A5 0.01035 -0.01428 0.01596 -0.01430 0.01598 A6 -0.00654 0.00823 -0.00904 0.00824 -0.00905 D1 0.00006 0.00000 -0.00004 0.00000 -0.00004 D2 -0.01037 0.00185 -0.00225 0.00185 -0.00225 D3 0.01033 -0.00181 0.00222 -0.00181 0.00222 D4 -0.00010 0.00004 0.00002 0.00004 0.00002 A1 A2 A3 A4 A5 A1 0.15709 A2 0.00676 0.14442 A3 -0.00385 0.00881 0.15504 A4 -0.00291 0.00677 -0.00385 0.15708 A5 0.00677 -0.01560 0.00882 0.00678 0.14438 A6 -0.00386 0.00883 -0.00497 -0.00386 0.00884 D1 -0.00001 0.00003 -0.00002 -0.00001 0.00003 D2 -0.00102 0.00135 -0.00033 -0.00101 0.00135 D3 0.00100 -0.00132 0.00031 0.00100 -0.00132 D4 0.00000 -0.00001 0.00001 0.00000 -0.00001 A6 D1 D2 D3 D4 A6 0.15502 D1 -0.00002 0.03050 D2 -0.00033 -0.00003 0.03874 D3 0.00032 0.00003 -0.00825 0.03874 D4 0.00001 0.00000 0.00003 -0.00003 0.03050 ITU= 1 1 0 Eigenvalues --- 0.03050 0.03050 0.04602 0.09885 0.16000 Eigenvalues --- 0.16000 0.16011 0.31381 0.35642 0.35867 Eigenvalues --- 0.36774 0.62200 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-6.10927913D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.75667 0.32864 -0.08531 Iteration 1 RMS(Cart)= 0.00035268 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50842 -0.00005 0.00009 -0.00017 -0.00009 2.50834 R2 2.04392 0.00005 -0.00010 0.00019 0.00008 2.04401 R3 2.04381 0.00006 0.00017 0.00005 0.00021 2.04402 R4 2.04392 0.00005 -0.00010 0.00019 0.00008 2.04401 R5 2.04381 0.00006 0.00017 0.00005 0.00021 2.04402 A1 2.15520 0.00001 0.00015 -0.00002 0.00013 2.15533 A2 2.15564 -0.00003 -0.00031 0.00003 -0.00029 2.15535 A3 1.97235 0.00002 0.00017 -0.00001 0.00016 1.97251 A4 2.15520 0.00001 0.00015 -0.00002 0.00013 2.15533 A5 2.15564 -0.00003 -0.00032 0.00003 -0.00029 2.15535 A6 1.97234 0.00002 0.00017 -0.00001 0.00016 1.97251 D1 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 D2 -3.14058 -0.00006 -0.00095 -0.00013 -0.00108 3.14153 D3 3.14056 0.00006 0.00095 0.00013 0.00109 -3.14153 D4 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.000639 0.001800 YES RMS Displacement 0.000353 0.001200 YES Predicted change in Energy=-9.633788D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3274 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0816 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0815 -DE/DX = 0.0001 ! ! R4 R(2,4) 1.0816 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0815 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 123.484 -DE/DX = 0.0 ! ! A2 A(2,1,6) 123.5089 -DE/DX = 0.0 ! ! A3 A(3,1,6) 113.007 -DE/DX = 0.0 ! ! A4 A(1,2,4) 123.484 -DE/DX = 0.0 ! ! A5 A(1,2,5) 123.5089 -DE/DX = 0.0 ! ! A6 A(4,2,5) 113.007 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0001 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 180.0582 -DE/DX = -0.0001 ! ! D3 D(6,1,2,4) -180.0589 -DE/DX = 0.0001 ! ! D4 D(6,1,2,5) -0.0007 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.282750 -0.661214 -0.424837 2 6 0 2.280947 0.666186 -0.424263 3 1 0 3.092406 -1.257010 -0.025667 4 1 0 3.088982 1.263833 -0.024576 5 1 0 1.471163 1.262339 -0.822473 6 1 0 1.474582 -1.259219 -0.823555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327401 0.000000 3 H 1.081598 2.125095 0.000000 4 H 2.125094 1.081598 2.520846 0.000000 5 H 2.125287 1.081536 3.100073 1.803880 0.000000 6 H 1.081536 2.125287 1.803880 3.100072 2.521561 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 -0.663700 0.000039 -0.000116 2 6 0 0.663701 0.000039 -0.000114 3 1 0 -1.260423 -0.902056 0.000345 4 1 0 1.260423 -0.902056 0.000347 5 1 0 1.260781 0.901823 0.000342 6 1 0 -1.260780 0.901824 0.000350 --------------------------------------------------------------------- Rotational constants (GHZ): 154.1049631 29.7664051 24.9476095 ********************************************************************** 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 -- -0.98719 -0.75705 -0.58859 -0.53154 -0.44265 Alpha occ. eigenvalues -- -0.39227 Alpha virt. eigenvalues -- 0.04254 0.20070 0.21095 0.23162 0.23860 Alpha virt. eigenvalues -- 0.23914 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.98719 -0.75705 -0.58859 -0.53154 -0.44265 1 1 C 1S 0.60029 0.44483 0.00006 0.00207 -0.00003 2 1PX 0.18413 -0.32484 -0.00015 0.61367 -0.00003 3 1PY -0.00003 0.00001 0.56014 0.00017 0.50517 4 1PZ 0.00007 0.00009 0.00000 -0.00031 0.00001 5 2 C 1S 0.60029 -0.44483 0.00006 0.00207 0.00003 6 1PX -0.18413 -0.32484 0.00015 -0.61367 -0.00003 7 1PY -0.00003 -0.00001 0.56014 0.00017 -0.50517 8 1PZ 0.00007 -0.00009 0.00000 -0.00031 0.00001 9 3 H 1S 0.22996 0.31349 -0.30512 -0.24843 -0.34990 10 4 H 1S 0.22996 -0.31349 -0.30512 -0.24843 0.34990 11 5 H 1S 0.22993 -0.31357 0.30520 -0.24837 -0.34981 12 6 H 1S 0.22993 0.31357 0.30520 -0.24837 0.34981 6 7 8 9 10 O V V V V Eigenvalues -- -0.39227 0.04254 0.20070 0.21095 0.23162 1 1 C 1S -0.00015 -0.00019 -0.00012 0.06029 0.54634 2 1PX 0.00032 0.00018 0.00003 0.59581 0.19873 3 1PY -0.00001 0.00000 0.43156 0.00030 0.00030 4 1PZ 0.70711 0.70711 0.00000 -0.00023 0.00019 5 2 C 1S -0.00014 0.00018 -0.00012 -0.06029 -0.54634 6 1PX -0.00032 0.00018 -0.00003 0.59581 0.19873 7 1PY 0.00001 0.00000 0.43156 -0.00030 -0.00030 8 1PZ 0.70711 -0.70711 0.00000 0.00023 -0.00019 9 3 H 1S -0.00005 0.00012 0.39622 0.26603 -0.28439 10 4 H 1S -0.00005 -0.00012 0.39622 -0.26603 0.28439 11 5 H 1S -0.00005 -0.00012 -0.39594 -0.26572 0.28484 12 6 H 1S -0.00005 0.00012 -0.39594 0.26572 -0.28485 11 12 V V Eigenvalues -- 0.23860 0.23914 1 1 C 1S -0.00035 0.37369 2 1PX -0.00045 -0.29918 3 1PY 0.49477 0.00009 4 1PZ 0.00000 0.00016 5 2 C 1S 0.00035 0.37370 6 1PX -0.00045 0.29918 7 1PY -0.49477 0.00009 8 1PZ 0.00000 0.00016 9 3 H 1S 0.35726 -0.36785 10 4 H 1S -0.35727 -0.36785 11 5 H 1S 0.35715 -0.36814 12 6 H 1S -0.35716 -0.36814 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11645 2 1PX -0.06539 1.03202 3 1PY 0.00001 0.00000 1.13791 4 1PZ -0.00004 0.00004 0.00000 1.00000 5 2 C 1S 0.32495 0.51260 0.00005 -0.00020 1.11645 6 1PX -0.51260 -0.60994 -0.00006 -0.00015 0.06539 7 1PY 0.00005 0.00006 0.11712 0.00000 0.00001 8 1PZ -0.00020 0.00015 0.00000 1.00000 -0.00004 9 3 H 1S 0.55394 -0.42378 -0.69543 0.00017 -0.00390 10 4 H 1S -0.00390 -0.01649 0.01161 0.00006 0.55394 11 5 H 1S -0.00390 -0.01652 -0.01162 0.00006 0.55401 12 6 H 1S 0.55401 -0.42400 0.69525 0.00018 -0.00390 6 7 8 9 10 6 1PX 1.03202 7 1PY 0.00000 1.13791 8 1PZ -0.00004 0.00000 1.00000 9 3 H 1S 0.01649 0.01161 0.00006 0.85681 10 4 H 1S 0.42378 -0.69543 0.00017 -0.02603 0.85681 11 5 H 1S 0.42400 0.69525 0.00017 0.09111 -0.00528 12 6 H 1S 0.01652 -0.01162 0.00006 -0.00528 0.09111 11 12 11 5 H 1S 0.85680 12 6 H 1S -0.02599 0.85680 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11645 2 1PX 0.00000 1.03202 3 1PY 0.00000 0.00000 1.13791 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11645 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 1.03202 7 1PY 0.00000 1.13791 8 1PZ 0.00000 0.00000 1.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.85681 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85681 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 1.11645 2 1PX 1.03202 3 1PY 1.13791 4 1PZ 1.00000 5 2 C 1S 1.11645 6 1PX 1.03202 7 1PY 1.13791 8 1PZ 1.00000 9 3 H 1S 0.85681 10 4 H 1S 0.85681 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 4.286387 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.286387 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856813 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856813 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856800 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856800 Mulliken charges: 1 1 C -0.286387 2 C -0.286387 3 H 0.143187 4 H 0.143187 5 H 0.143200 6 H 0.143200 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= -0.0004 Z= 0.0016 Tot= 0.0016 N-N= 2.749769963853D+01 E-N=-4.056114730005D+01 KE=-6.985429312621D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.987194 -0.958241 2 O -0.757046 -0.745513 3 O -0.588595 -0.548006 4 O -0.531537 -0.456690 5 O -0.442653 -0.437484 6 O -0.392275 -0.346781 7 V 0.042535 -0.210569 8 V 0.200696 -0.204031 9 V 0.210947 -0.126933 10 V 0.231621 -0.191059 11 V 0.238601 -0.160101 12 V 0.239141 -0.189438 Total kinetic energy from orbitals=-6.985429312621D+00 1|1| IMPERIAL COLLEGE-CHWS-134|FOpt|RPM6|ZDO|C2H4|WCC14|12-Feb-2018|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfp rint||Title Card Required||0,1|C,2.2827495313,-0.661213616,-0.42483722 35|C,2.2809465065,0.6661860321,-0.424262528|H,3.0924058588,-1.25700984 83,-0.0256666626|H,3.088982364,1.2638333423,-0.0245763135|H,1.47116253 18,1.2623392516,-0.8224732535|H,1.4745822076,-1.2592191617,-0.82355501 9||Version=EM64W-G09RevD.01|State=1-A|HF=0.0251115|RMSD=2.484e-009|RMS F=5.004e-005|Dipole=-0.0001389,-0.0000005,0.0006209|PG=C01 [X(C2H4)]|| @ TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN 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 12 21:20:06 2018. 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: "\\icnas4.cc.ic.ac.uk\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 1\ethene (optimise to minimum).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.2827495313,-0.661213616,-0.4248372235 C,0,2.2809465065,0.6661860321,-0.424262528 H,0,3.0924058588,-1.2570098483,-0.0256666626 H,0,3.088982364,1.2638333423,-0.0245763135 H,0,1.4711625318,1.2623392516,-0.8224732535 H,0,1.4745822076,-1.2592191617,-0.823555019 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) 1.0816 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0815 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0816 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0815 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.484 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 123.5089 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 113.007 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 123.484 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 123.5089 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 113.007 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0001 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -179.9418 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,4) 179.9411 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,5) -0.0007 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 2.282750 -0.661214 -0.424837 2 6 0 2.280947 0.666186 -0.424263 3 1 0 3.092406 -1.257010 -0.025667 4 1 0 3.088982 1.263833 -0.024576 5 1 0 1.471163 1.262339 -0.822473 6 1 0 1.474582 -1.259219 -0.823555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327401 0.000000 3 H 1.081598 2.125095 0.000000 4 H 2.125094 1.081598 2.520846 0.000000 5 H 2.125287 1.081536 3.100073 1.803880 0.000000 6 H 1.081536 2.125287 1.803880 3.100072 2.521561 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 -0.663700 0.000039 -0.000116 2 6 0 0.663701 0.000039 -0.000114 3 1 0 -1.260423 -0.902056 0.000345 4 1 0 1.260423 -0.902056 0.000347 5 1 0 1.260781 0.901823 0.000342 6 1 0 -1.260780 0.901824 0.000350 --------------------------------------------------------------------- Rotational constants (GHZ): 154.1049631 29.7664051 24.9476095 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.254212168891 0.000073288248 -0.000219486661 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 1.254212184029 0.000073287682 -0.000216090652 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 -2.381854410158 -1.704639442922 0.000651166155 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 2.381853682614 -1.704639587388 0.000655341035 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 2.382530143149 1.704199372482 0.000646028328 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 -2.382529506434 1.704200202248 0.000660928362 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 27.4976996385 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: "\\icnas4.cc.ic.ac.uk\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 1\ethene (optimise to minimum).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) = 0.251114516275E-01 A.U. after 2 cycles NFock= 1 Conv=0.45D-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=2.84D-02 NDo= 21 LinEq1: Iter= 3 NonCon= 21 RMS=7.37D-04 Max=4.25D-03 NDo= 21 LinEq1: Iter= 4 NonCon= 21 RMS=4.47D-05 Max=2.01D-04 NDo= 21 LinEq1: Iter= 5 NonCon= 18 RMS=5.18D-06 Max=2.23D-05 NDo= 21 LinEq1: Iter= 6 NonCon= 11 RMS=1.86D-07 Max=9.52D-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 -- -0.98719 -0.75705 -0.58859 -0.53154 -0.44265 Alpha occ. eigenvalues -- -0.39227 Alpha virt. eigenvalues -- 0.04254 0.20070 0.21095 0.23162 0.23860 Alpha virt. eigenvalues -- 0.23914 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.98719 -0.75705 -0.58859 -0.53154 -0.44265 1 1 C 1S 0.60029 0.44483 0.00006 0.00207 -0.00003 2 1PX 0.18413 -0.32484 -0.00015 0.61367 -0.00003 3 1PY -0.00003 0.00001 0.56014 0.00017 0.50517 4 1PZ 0.00007 0.00009 0.00000 -0.00031 0.00001 5 2 C 1S 0.60029 -0.44483 0.00006 0.00207 0.00003 6 1PX -0.18413 -0.32484 0.00015 -0.61367 -0.00003 7 1PY -0.00003 -0.00001 0.56014 0.00017 -0.50517 8 1PZ 0.00007 -0.00009 0.00000 -0.00031 0.00001 9 3 H 1S 0.22996 0.31349 -0.30512 -0.24843 -0.34990 10 4 H 1S 0.22996 -0.31349 -0.30512 -0.24843 0.34990 11 5 H 1S 0.22993 -0.31357 0.30520 -0.24837 -0.34981 12 6 H 1S 0.22993 0.31357 0.30520 -0.24837 0.34981 6 7 8 9 10 O V V V V Eigenvalues -- -0.39227 0.04254 0.20070 0.21095 0.23162 1 1 C 1S -0.00015 -0.00019 -0.00012 0.06029 0.54634 2 1PX 0.00032 0.00018 0.00003 0.59581 0.19873 3 1PY -0.00001 0.00000 0.43156 0.00030 0.00030 4 1PZ 0.70711 0.70711 0.00000 -0.00023 0.00019 5 2 C 1S -0.00014 0.00018 -0.00012 -0.06029 -0.54634 6 1PX -0.00032 0.00018 -0.00003 0.59581 0.19873 7 1PY 0.00001 0.00000 0.43156 -0.00030 -0.00030 8 1PZ 0.70711 -0.70711 0.00000 0.00023 -0.00019 9 3 H 1S -0.00005 0.00012 0.39622 0.26603 -0.28439 10 4 H 1S -0.00005 -0.00012 0.39622 -0.26603 0.28439 11 5 H 1S -0.00005 -0.00012 -0.39594 -0.26572 0.28484 12 6 H 1S -0.00005 0.00012 -0.39594 0.26572 -0.28485 11 12 V V Eigenvalues -- 0.23860 0.23914 1 1 C 1S -0.00035 0.37369 2 1PX -0.00045 -0.29918 3 1PY 0.49477 0.00009 4 1PZ 0.00000 0.00016 5 2 C 1S 0.00035 0.37370 6 1PX -0.00045 0.29918 7 1PY -0.49477 0.00009 8 1PZ 0.00000 0.00016 9 3 H 1S 0.35726 -0.36785 10 4 H 1S -0.35727 -0.36785 11 5 H 1S 0.35715 -0.36814 12 6 H 1S -0.35716 -0.36814 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11645 2 1PX -0.06539 1.03202 3 1PY 0.00001 0.00000 1.13791 4 1PZ -0.00004 0.00004 0.00000 1.00000 5 2 C 1S 0.32495 0.51260 0.00005 -0.00020 1.11645 6 1PX -0.51260 -0.60994 -0.00006 -0.00015 0.06539 7 1PY 0.00005 0.00006 0.11712 0.00000 0.00001 8 1PZ -0.00020 0.00015 0.00000 1.00000 -0.00004 9 3 H 1S 0.55394 -0.42378 -0.69543 0.00017 -0.00390 10 4 H 1S -0.00390 -0.01649 0.01161 0.00006 0.55394 11 5 H 1S -0.00390 -0.01652 -0.01162 0.00006 0.55401 12 6 H 1S 0.55401 -0.42400 0.69525 0.00018 -0.00390 6 7 8 9 10 6 1PX 1.03202 7 1PY 0.00000 1.13791 8 1PZ -0.00004 0.00000 1.00000 9 3 H 1S 0.01649 0.01161 0.00006 0.85681 10 4 H 1S 0.42378 -0.69543 0.00017 -0.02603 0.85681 11 5 H 1S 0.42400 0.69525 0.00017 0.09111 -0.00528 12 6 H 1S 0.01652 -0.01162 0.00006 -0.00528 0.09111 11 12 11 5 H 1S 0.85680 12 6 H 1S -0.02599 0.85680 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11645 2 1PX 0.00000 1.03202 3 1PY 0.00000 0.00000 1.13791 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11645 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 1.03202 7 1PY 0.00000 1.13791 8 1PZ 0.00000 0.00000 1.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.85681 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85681 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 1.11645 2 1PX 1.03202 3 1PY 1.13791 4 1PZ 1.00000 5 2 C 1S 1.11645 6 1PX 1.03202 7 1PY 1.13791 8 1PZ 1.00000 9 3 H 1S 0.85681 10 4 H 1S 0.85681 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 4.286387 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.286387 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856813 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856813 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856800 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856800 Mulliken charges: 1 1 C -0.286387 2 C -0.286387 3 H 0.143187 4 H 0.143187 5 H 0.143200 6 H 0.143200 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 -0.339239 2 C -0.339239 3 H 0.169597 4 H 0.169597 5 H 0.169641 6 H 0.169641 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= -0.0004 Z= 0.0016 Tot= 0.0016 N-N= 2.749769963853D+01 E-N=-4.056114730009D+01 KE=-6.985429312632D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.987194 -0.958241 2 O -0.757046 -0.745513 3 O -0.588595 -0.548006 4 O -0.531537 -0.456690 5 O -0.442653 -0.437484 6 O -0.392275 -0.346781 7 V 0.042535 -0.210569 8 V 0.200696 -0.204031 9 V 0.210947 -0.126933 10 V 0.231621 -0.191059 11 V 0.238601 -0.160101 12 V 0.239141 -0.189438 Total kinetic energy from orbitals=-6.985429312632D+00 Exact polarizability: 28.980 0.000 11.792 0.000 0.000 3.423 Approx polarizability: 20.771 0.000 7.616 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 --- -28.7030 -11.1437 -0.0004 -0.0002 0.0028 3.8197 Low frequencies --- 837.2819 868.5969 1048.5312 Diagonal vibrational polarizability: 0.8708212 1.2571439 3.3595254 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 -- 837.2819 868.5969 1048.5312 Red. masses -- 1.0540 1.0078 1.5401 Frc consts -- 0.4353 0.4480 0.9976 IR Inten -- 22.5289 0.0000 0.0001 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 -- 1067.5648 1131.1627 1323.6217 Red. masses -- 1.1607 1.5963 1.0103 Frc consts -- 0.7794 1.2034 1.0428 IR Inten -- 142.2765 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 -- 1333.5554 1777.5113 2709.3505 Red. masses -- 1.1038 7.6151 1.0829 Frc consts -- 1.1565 14.1759 4.6834 IR Inten -- 26.2601 0.0000 0.0001 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 -- 2743.2580 2784.1041 2789.0333 Red. masses -- 1.1050 1.0564 1.0551 Frc consts -- 4.8994 4.8243 4.8356 IR Inten -- 109.7076 0.0004 136.8477 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 -0.39 0.00 -0.27 -0.42 0.00 -0.28 -0.42 0.00 6 1 0.30 -0.39 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 -- 11.71112 60.63014 72.34125 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 7.39586 1.42856 1.19729 Rotational constants (GHZ): 154.10496 29.76641 24.94761 Zero-point vibrational energy 122100.3 (Joules/Mol) 29.18267 (Kcal/Mol) Vibrational temperatures: 1204.66 1249.72 1508.60 1535.99 1627.49 (Kelvin) 1904.39 1918.69 2557.44 3898.15 3946.93 4005.70 4012.79 Zero-point correction= 0.046506 (Hartree/Particle) Thermal correction to Energy= 0.049570 Thermal correction to Enthalpy= 0.050514 Thermal correction to Gibbs Free Energy= 0.024334 Sum of electronic and zero-point Energies= 0.071617 Sum of electronic and thermal Energies= 0.074681 Sum of electronic and thermal Enthalpies= 0.075625 Sum of electronic and thermal Free Energies= 0.049446 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.105 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 29.328 2.325 0.592 Q Log10(Q) Ln(Q) Total Bot 0.641305D-11 -11.192936 -25.772687 Total V=0 0.157791D+11 10.198081 23.481950 Vib (Bot) 0.428511D-21 -21.368038 -49.201727 Vib (V=0) 0.105433D+01 0.022978 0.052910 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.256556D+04 3.409183 7.849934 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007617 0.000092795 0.000069298 2 6 -0.000006767 -0.000092959 0.000068207 3 1 0.000051727 -0.000026462 -0.000010688 4 1 0.000051708 0.000026679 -0.000010601 5 1 -0.000044716 0.000016513 -0.000057859 6 1 -0.000044335 -0.000016566 -0.000058357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092959 RMS 0.000050036 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063886 RMS 0.000040274 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 0.78763 R2 0.03152 0.27157 R3 0.03151 0.01308 0.27159 R4 0.03152 0.00098 0.00117 0.27157 R5 0.03151 0.00117 0.00098 0.01308 0.27159 A1 0.01657 0.01855 -0.02070 -0.00143 0.00207 A2 0.01655 -0.02070 0.01854 0.00207 -0.00143 A3 -0.03312 0.00215 0.00215 -0.00064 -0.00064 A4 0.01657 -0.00143 0.00207 0.01855 -0.02070 A5 0.01655 0.00207 -0.00143 -0.02070 0.01854 A6 -0.03312 -0.00064 -0.00064 0.00215 0.00215 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -0.00003 0.00000 -0.00001 -0.00001 0.00000 D3 0.00003 0.00001 0.00000 0.00000 0.00001 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.07327 A2 -0.04353 0.07324 A3 -0.02974 -0.02971 0.05945 A4 -0.00204 0.00342 -0.00138 0.07327 A5 0.00342 -0.00204 -0.00138 -0.04353 0.07324 A6 -0.00138 -0.00138 0.00276 -0.02974 -0.02971 D1 -0.00002 -0.00001 0.00001 0.00002 0.00001 D2 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 D3 0.00001 0.00002 -0.00001 0.00002 0.00001 D4 0.00001 0.00002 -0.00001 -0.00001 -0.00002 A6 D1 D2 D3 D4 A6 0.05945 D1 -0.00001 0.02421 D2 0.00001 0.00523 0.03228 D3 -0.00001 0.00523 -0.02182 0.03228 D4 0.00001 -0.01374 0.00523 0.00523 0.02420 ITU= 0 Eigenvalues --- 0.02092 0.03795 0.05409 0.08492 0.08830 Eigenvalues --- 0.10309 0.10996 0.26654 0.27098 0.27949 Eigenvalues --- 0.28263 0.79998 Angle between quadratic step and forces= 39.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035009 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50842 -0.00005 0.00000 -0.00008 -0.00008 2.50835 R2 2.04392 0.00005 0.00000 0.00015 0.00015 2.04407 R3 2.04381 0.00006 0.00000 0.00026 0.00026 2.04407 R4 2.04392 0.00005 0.00000 0.00015 0.00015 2.04407 R5 2.04381 0.00006 0.00000 0.00026 0.00026 2.04407 A1 2.15520 0.00001 0.00000 0.00015 0.00015 2.15535 A2 2.15564 -0.00003 0.00000 -0.00028 -0.00028 2.15535 A3 1.97235 0.00002 0.00000 0.00014 0.00014 1.97248 A4 2.15520 0.00001 0.00000 0.00015 0.00015 2.15535 A5 2.15564 -0.00003 0.00000 -0.00028 -0.00028 2.15535 A6 1.97234 0.00002 0.00000 0.00014 0.00014 1.97248 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14058 -0.00006 0.00000 -0.00102 -0.00102 3.14159 D3 3.14056 0.00006 0.00000 0.00103 0.00103 -3.14159 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.000610 0.001800 YES RMS Displacement 0.000350 0.001200 YES Predicted change in Energy=-9.536109D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3274 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0816 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0815 -DE/DX = 0.0001 ! ! R4 R(2,4) 1.0816 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0815 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 123.484 -DE/DX = 0.0 ! ! A2 A(2,1,6) 123.5089 -DE/DX = 0.0 ! ! A3 A(3,1,6) 113.007 -DE/DX = 0.0 ! ! A4 A(1,2,4) 123.484 -DE/DX = 0.0 ! ! A5 A(1,2,5) 123.5089 -DE/DX = 0.0 ! ! A6 A(4,2,5) 113.007 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0001 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 180.0582 -DE/DX = -0.0001 ! ! D3 D(6,1,2,4) -180.0589 -DE/DX = 0.0001 ! ! D4 D(6,1,2,5) -0.0007 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-134|Freq|RPM6|ZDO|C2H4|WCC14|12-Feb-2018|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,2.2827495313,-0.661213616,-0.4248372235|C,2.28094 65065,0.6661860321,-0.424262528|H,3.0924058588,-1.2570098483,-0.025666 6626|H,3.088982364,1.2638333423,-0.0245763135|H,1.4711625318,1.2623392 516,-0.8224732535|H,1.4745822076,-1.2592191617,-0.823555019||Version=E M64W-G09RevD.01|State=1-A|HF=0.0251115|RMSD=4.507e-010|RMSF=5.004e-005 |ZeroPoint=0.0465055|Thermal=0.0495696|Dipole=-0.0001389,-0.0000005,0. 0006209|DipoleDeriv=-0.3397067,0.0001,0.0074777,-0.0000373,-0.3268287, 0.0000307,0.007478,-0.0001223,-0.3511806,-0.3397065,-0.0001408,0.00747 77,-0.0000039,-0.3268293,0.0000104,0.0074775,0.0001624,-0.3511806,0.17 00053,-0.0939246,-0.0037364,-0.0311517,0.1632232,-0.0153548,-0.0036989 ,-0.0462793,0.1755638,0.1696653,0.0939447,-0.0036966,0.0311724,0.16350 96,0.0153343,-0.0037977,0.0462597,0.1756172,0.1700414,-0.0938838,-0.00 3781,-0.0311666,0.1633188,-0.0154109,-0.0036796,-0.046376,0.1755635,0. 1697017,0.0939044,-0.0037413,0.0311872,0.1636049,0.0153903,-0.003779,0 .0463555,0.1756169|Polar=10.154757,-0.0270203,28.9800681,3.3198419,0.0 148882,5.0606346|HyperPolar=0.0028035,-0.000035,0.0006203,0.0000029,0. 0092745,0.0000373,-0.0065311,0.0049969,0.0000267,0.0081591|PG=C01 [X(C 2H4)]|NImag=0||0.35931247,-0.00068154,0.89360169,0.11237625,0.00041665 ,0.18687607,-0.06862615,0.00079219,-0.00572291,0.35931212,0.00077613,- 0.64415217,-0.00025626,-0.00086653,0.89360113,-0.00572289,-0.00026496, -0.05984326,0.11237682,0.00049906,0.18687704,-0.14505386,0.07832893,-0 .05010407,-0.00052386,0.01160269,-0.00330210,0.16197811,0.07553849,-0. 09042994,0.03724913,0.02617714,-0.03403775,0.01287304,-0.09586344,0.12 181068,-0.05010815,0.03863093,-0.06810764,-0.00329079,0.00568239,0.004 57273,0.06849327,-0.04722719,0.05677812,-0.00042148,-0.01150860,-0.003 27708,-0.14463582,-0.07843293,-0.05007047,0.00017331,0.00007676,0.0022 6832,0.16145730,-0.02608305,-0.03412404,-0.01291537,-0.07564251,-0.090 78233,-0.03740462,-0.00007684,-0.00052045,-0.00003196,0.09591208,0.122 24963,-0.00329795,-0.00572472,0.00455663,-0.05006836,-0.03878644,-0.06 817332,0.00226814,0.00004051,-0.00330590,0.06844769,0.04746953,0.05686 005,-0.00052272,0.01159095,-0.00329382,-0.14510581,0.07841749,-0.05001 263,0.00175090,0.00007162,-0.00405615,-0.01832453,0.00594536,-0.013293 43,0.16202835,0.02617278,-0.03403101,0.01285678,0.07561847,-0.09051166 ,0.03719644,0.00007459,-0.00306351,0.00001934,-0.00598926,0.00624103,- 0.00295898,-0.09595098,0.12188364,-0.00327299,0.00566780,0.00458179,-0 .05001476,0.03857139,-0.06799896,-0.00406061,0.00002404,0.00797839,-0. 01330780,0.00292703,0.00208418,0.06839017,-0.04715619,0.05665892,-0.14 468829,-0.07852192,-0.04997842,-0.00042050,-0.01149685,-0.00326878,-0. 01832458,-0.00600058,-0.01330647,0.00175124,-0.00005504,-0.00405605,0. 00017383,0.00007439,0.00226601,0.16150833,-0.07572281,-0.09086457,-0.0 3735093,-0.02607876,-0.03411727,-0.01289896,0.00593405,0.00624100,0.00 292647,-0.00005802,-0.00306381,-0.00003988,-0.00007446,-0.00051846,-0. 00003407,0.09600002,0.12232313,-0.04997432,-0.03872569,-0.06806353,-0. 00328006,-0.00571015,0.00456582,-0.01329459,-0.00295955,0.00208428,-0. 00406063,-0.00004461,0.00797834,0.00226588,0.00004262,-0.00330434,0.06 834374,0.04739737,0.05673940||0.00000762,-0.00009280,-0.00006930,0.000 00677,0.00009296,-0.00006821,-0.00005173,0.00002646,0.00001069,-0.0000 5171,-0.00002668,0.00001060,0.00004472,-0.00001651,0.00005786,0.000044 34,0.00001657,0.00005836|||@ TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 12 21:20:09 2018.