Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5756. 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 18-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd year lab\Comp\Exercise 1\Reactants\EMOs.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=ultrafi ne pop=full ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.28479 0.6962 -0.00373 H 1.1866 0.09902 -0.00348 H -0.61785 0.09992 -0.00509 C 0.28479 2.02362 -0.00373 H -0.61703 2.62081 -0.00348 H 1.18742 2.61991 -0.00509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0816 estimate D2E/DX2 ! ! R2 R(1,3) 1.0818 estimate D2E/DX2 ! ! R3 R(1,4) 1.3274 estimate D2E/DX2 ! ! R4 R(4,5) 1.0816 estimate D2E/DX2 ! ! R5 R(4,6) 1.0818 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.0382 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.5128 estimate D2E/DX2 ! ! A3 A(3,1,4) 123.449 estimate D2E/DX2 ! ! A4 A(1,4,5) 123.5128 estimate D2E/DX2 ! ! A5 A(1,4,6) 123.449 estimate D2E/DX2 ! ! A6 A(5,4,6) 113.0382 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9686 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.1021 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.1021 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.8272 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 0.284786 0.696203 -0.003728 2 1 0 1.186601 0.099016 -0.003481 3 1 0 -0.617847 0.099918 -0.005089 4 6 0 0.284786 2.023621 -0.003728 5 1 0 -0.617029 2.620808 -0.003481 6 1 0 1.187419 2.619906 -0.005089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081620 0.000000 3 H 1.081806 1.804449 0.000000 4 C 1.327418 2.125412 2.124943 0.000000 5 H 2.125412 3.100406 2.520891 1.081620 0.000000 6 H 2.124943 2.520891 3.099891 1.081806 1.804449 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 0.663709 -0.000139 2 1 0 0.901815 1.260896 -0.000386 3 1 0 -0.902633 1.259994 0.001222 4 6 0 0.000000 -0.663709 -0.000139 5 1 0 -0.901815 -1.260896 -0.000386 6 1 0 0.902633 -1.259994 0.001222 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0078069 29.7687158 24.9466919 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 1.254228241931 -0.000263144364 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 1.704183372528 2.382748122051 -0.000729906719 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 -1.705729168505 2.381043589079 0.002308772903 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 -1.254228241931 -0.000263144364 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 -1.704183372528 -2.382748122051 -0.000729906719 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 1.705729168505 -2.381043589079 0.002308772903 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 6 symmetry adapted cartesian basis functions of A symmetry. There are 6 symmetry adapted cartesian basis functions of B symmetry. There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4968814410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 7.07D-01 NBF= 6 6 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 6 6 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (A) Virtual (B) (B) (B) (A) (A) (B) The electronic state of the initial guess is 1-A. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884405. 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=2 I1= 1 I= 7 J= 2 Cut=1.00D-07 Err=1.33D-06 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.251116745315E-01 A.U. after 10 cycles NFock= 9 Conv=0.16D-08 -V/T= 1.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (A) Virtual (B) (B) (B) (B) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.98714 -0.75692 -0.58862 -0.53145 -0.44266 Alpha occ. eigenvalues -- -0.39226 Alpha virt. eigenvalues -- 0.04254 0.20069 0.21091 0.23161 0.23859 Alpha virt. eigenvalues -- 0.23908 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.98714 -0.75692 -0.58862 -0.53145 -0.44266 1 1 C 1S 0.60029 0.44487 -0.00003 -0.00198 0.00009 2 1PX -0.00002 0.00000 0.56012 0.00031 0.50516 3 1PY -0.18420 0.32484 0.00005 0.61366 -0.00046 4 1PZ 0.00009 0.00011 -0.00022 0.00038 -0.00208 5 2 H 1S 0.22990 0.31361 0.30507 0.24877 0.34961 6 3 H 1S 0.22993 0.31340 -0.30529 0.24804 -0.35013 7 4 C 1S 0.60029 -0.44487 0.00003 -0.00198 0.00009 8 1PX 0.00002 0.00000 0.56012 -0.00031 -0.50516 9 1PY 0.18420 0.32484 0.00005 -0.61366 0.00046 10 1PZ 0.00009 -0.00011 0.00022 0.00038 -0.00208 11 5 H 1S 0.22990 -0.31361 -0.30507 0.24877 0.34961 12 6 H 1S 0.22993 -0.31340 0.30529 0.24804 -0.35013 6 7 8 9 10 O V V V V Eigenvalues -- -0.39226 0.04254 0.20069 0.21091 0.23161 1 1 C 1S -0.00017 -0.00022 0.00068 -0.05948 0.54640 2 1PX 0.00169 0.00054 0.43158 0.00171 -0.00032 3 1PY -0.00039 -0.00021 -0.00258 0.59550 -0.19965 4 1PZ 0.70710 0.70711 -0.00060 0.00027 0.00023 5 2 H 1S 0.00082 -0.00009 -0.39508 -0.26802 -0.28401 6 3 H 1S -0.00095 0.00039 0.39705 -0.26459 -0.28448 7 4 C 1S -0.00017 0.00022 -0.00068 0.05948 -0.54640 8 1PX -0.00169 0.00054 0.43158 0.00171 -0.00032 9 1PY 0.00039 -0.00021 -0.00258 0.59550 -0.19965 10 1PZ 0.70710 -0.70711 0.00060 -0.00027 -0.00023 11 5 H 1S 0.00082 0.00009 0.39508 0.26802 0.28401 12 6 H 1S -0.00095 -0.00039 -0.39705 0.26459 0.28448 11 12 V V Eigenvalues -- 0.23859 0.23908 1 1 C 1S -0.02126 -0.37308 2 1PX 0.49399 -0.02805 3 1PY -0.01688 -0.29867 4 1PZ -0.00030 -0.00018 5 2 H 1S -0.33563 0.38779 6 3 H 1S 0.37760 0.34704 7 4 C 1S -0.02126 -0.37308 8 1PX -0.49399 0.02805 9 1PY 0.01688 0.29867 10 1PZ -0.00030 -0.00018 11 5 H 1S -0.33563 0.38779 12 6 H 1S 0.37760 0.34704 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11653 2 1PX 0.00004 1.13784 3 1PY 0.06544 -0.00002 1.03206 4 1PZ -0.00005 0.00004 -0.00005 1.00000 5 2 H 1S 0.55411 0.69511 0.42409 -0.00013 0.85677 6 3 H 1S 0.55386 -0.69559 0.42363 0.00055 -0.00537 7 4 C 1S 0.32490 0.00009 -0.51260 -0.00024 -0.00392 8 1PX -0.00009 0.11710 0.00013 -0.00053 -0.01161 9 1PY 0.51260 0.00013 -0.60998 0.00019 -0.01654 10 1PZ -0.00024 0.00053 -0.00019 1.00000 0.00000 11 5 H 1S -0.00392 0.01161 0.01654 0.00000 0.09110 12 6 H 1S -0.00386 -0.01160 0.01647 0.00014 -0.02599 6 7 8 9 10 6 3 H 1S 0.85680 7 4 C 1S -0.00386 1.11653 8 1PX 0.01160 -0.00004 1.13784 9 1PY -0.01647 -0.06544 -0.00002 1.03206 10 1PZ 0.00014 -0.00005 -0.00004 0.00005 1.00000 11 5 H 1S -0.02599 0.55411 -0.69511 -0.42409 -0.00013 12 6 H 1S 0.09112 0.55386 0.69559 -0.42363 0.00055 11 12 11 5 H 1S 0.85677 12 6 H 1S -0.00537 0.85680 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11653 2 1PX 0.00000 1.13784 3 1PY 0.00000 0.00000 1.03206 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85677 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 1.11653 8 1PX 0.00000 0.00000 1.13784 9 1PY 0.00000 0.00000 0.00000 1.03206 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 0.85677 12 6 H 1S 0.00000 0.85680 Gross orbital populations: 1 1 1 C 1S 1.11653 2 1PX 1.13784 3 1PY 1.03206 4 1PZ 1.00000 5 2 H 1S 0.85677 6 3 H 1S 0.85680 7 4 C 1S 1.11653 8 1PX 1.13784 9 1PY 1.03206 10 1PZ 1.00000 11 5 H 1S 0.85677 12 6 H 1S 0.85680 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286430 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856765 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856805 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.286430 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856765 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856805 Mulliken charges: 1 1 C -0.286430 2 H 0.143235 3 H 0.143195 4 C -0.286430 5 H 0.143235 6 H 0.143195 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= 0.0019 Tot= 0.0019 N-N= 2.749688144098D+01 E-N=-4.056030237436D+01 KE=-6.985148256398D+00 Symmetry A KE=-4.398227300742D+00 Symmetry B KE=-2.586920955655D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.987137 -0.958188 2 O -0.756920 -0.745411 3 O -0.588616 -0.548049 4 O -0.531451 -0.456637 5 O -0.442660 -0.437510 6 O -0.392260 -0.346778 7 V 0.042543 -0.210571 8 V 0.200694 -0.204033 9 V 0.210915 -0.127130 10 V 0.231609 -0.190918 11 V 0.238593 -0.160207 12 V 0.239081 -0.189403 Total kinetic energy from orbitals=-6.985148256398D+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 -0.000165064 0.000070905 -0.000078415 2 1 -0.000000443 0.000005255 -0.000004570 3 1 0.000068964 -0.000020474 0.000082985 4 6 0.000165064 -0.000070905 -0.000078415 5 1 0.000000443 -0.000005255 -0.000004570 6 1 -0.000068964 0.000020474 0.000082985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165064 RMS 0.000074932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104115 RMS 0.000051793 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 0.35799 R2 0.00000 0.35777 R3 0.00000 0.00000 0.60120 R4 0.00000 0.00000 0.00000 0.35799 R5 0.00000 0.00000 0.00000 0.00000 0.35777 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.03049 D2 0.00000 0.00000 0.03049 D3 0.00000 0.00000 0.00000 0.03049 D4 0.00000 0.00000 0.00000 0.00000 0.03049 ITU= 0 Eigenvalues --- 0.03049 0.03049 0.03049 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.35777 0.35777 0.35799 Eigenvalues --- 0.35799 0.60120 RFO step: Lambda=-6.07121685D-07 EMin= 3.04887645D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00079869 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000038 ClnCor: largest displacement from symmetrization is 2.09D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04397 0.00000 0.00000 -0.00001 -0.00001 2.04396 R2 2.04432 -0.00005 0.00000 -0.00013 -0.00013 2.04419 R3 2.50846 -0.00006 0.00000 -0.00009 -0.00009 2.50836 R4 2.04397 0.00000 0.00000 -0.00001 -0.00001 2.04396 R5 2.04432 -0.00005 0.00000 -0.00013 -0.00013 2.04419 A1 1.97289 -0.00003 0.00000 -0.00022 -0.00022 1.97267 A2 2.15570 -0.00004 0.00000 -0.00027 -0.00027 2.15543 A3 2.15459 0.00008 0.00000 0.00049 0.00049 2.15508 A4 2.15570 -0.00004 0.00000 -0.00027 -0.00027 2.15543 A5 2.15459 0.00008 0.00000 0.00049 0.00049 2.15508 A6 1.97289 -0.00003 0.00000 -0.00022 -0.00022 1.97267 D1 -3.14104 0.00003 0.00000 0.00097 0.00097 -3.14008 D2 0.00178 -0.00004 0.00000 -0.00122 -0.00122 0.00056 D3 0.00178 -0.00004 0.00000 -0.00122 -0.00122 0.00056 D4 -3.13858 -0.00010 0.00000 -0.00341 -0.00341 3.14119 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.001666 0.001800 YES RMS Displacement 0.000799 0.001200 YES Predicted change in Energy=-3.035610D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0816 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0818 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3274 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.0816 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0818 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.0382 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.5128 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.449 -DE/DX = 0.0001 ! ! A4 A(1,4,5) 123.5128 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.449 -DE/DX = 0.0001 ! ! A6 A(5,4,6) 113.0382 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9686 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.1021 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1021 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.1728 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.284786 0.696203 -0.003728 2 1 0 1.186601 0.099016 -0.003481 3 1 0 -0.617847 0.099918 -0.005089 4 6 0 0.284786 2.023621 -0.003728 5 1 0 -0.617029 2.620808 -0.003481 6 1 0 1.187419 2.619906 -0.005089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081620 0.000000 3 H 1.081806 1.804449 0.000000 4 C 1.327418 2.125412 2.124943 0.000000 5 H 2.125412 3.100406 2.520891 1.081620 0.000000 6 H 2.124943 2.520891 3.099891 1.081806 1.804449 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 0.663709 -0.000139 2 1 0 0.901815 1.260896 -0.000386 3 1 0 -0.902633 1.259994 0.001222 4 6 0 0.000000 -0.663709 -0.000139 5 1 0 -0.901815 -1.260896 -0.000386 6 1 0 0.902633 -1.259994 0.001222 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0078069 29.7687158 24.9466919 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RPM6|ZDO|C2H4|SJH115|18-Feb-2018|0 ||# opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=ultra fine pop=full||Title Card Required||0,1|C,0.28478572,0.69620252,-0.003 72805|H,1.18660072,0.09901552,-0.00348105|H,-0.61784728,0.09991752,-0. 00508905|C,0.28478572,2.02362052,-0.00372805|H,-0.61702928,2.62080752, -0.00348105|H,1.18741872,2.61990552,-0.00508905||Version=EM64W-G09RevD .01|State=1-A|HF=0.0251117|RMSD=1.554e-009|RMSF=7.493e-005|Dipole=0.,0 .,-0.0007471|PG=C02 [X(C2H4)]||@ I (ERNEST RUTHERFORD) CAME INTO THE ROOM, WHICH WAS HALF DARK, AND PRESENTLY SPOTTED LORD KELVIN IN THE AUDIENCE AND REALIZED I WAS IN TROUBLE AT THE LAST PART OF MY SPEECH DEALING THE AGE OF THE EARTH, WHERE MY VIEWS CONFLICTED WITH HIS. TO MY RELIEF KELVIN FELL FAST ASLEEP, BUT AS I CAME TO THE IMPORTANT POINT, I SAW THE OLD BIRD SIT UP AND COCK A BALEFUL GLANCE AT ME! THEN A SUDDEN INSPIRATION CAME AND I SAID LORD KELVIN HAD LIMITED THE AGE OF THE EARTH PROVIDED NO NEW SOURCE WAS DISCOVERED. THAT PROPHETIC UTTERANCE REFERS TO WHAT WE ARE NOW CONSIDERING TONIGHT, RADIUM! BEHOLD! THE OLD BOY BEAMED UPON ME. 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 Sun Feb 18 12:48:25 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\Reactants\EMOs.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.28478572,0.69620252,-0.00372805 H,0,1.18660072,0.09901552,-0.00348105 H,0,-0.61784728,0.09991752,-0.00508905 C,0,0.28478572,2.02362052,-0.00372805 H,0,-0.61702928,2.62080752,-0.00348105 H,0,1.18741872,2.61990552,-0.00508905 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0816 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0818 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3274 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0816 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0818 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.0382 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.5128 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.449 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 123.5128 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 123.449 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 113.0382 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.9686 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.1021 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.1021 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -179.8272 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 0.284786 0.696203 -0.003728 2 1 0 1.186601 0.099016 -0.003481 3 1 0 -0.617847 0.099918 -0.005089 4 6 0 0.284786 2.023621 -0.003728 5 1 0 -0.617029 2.620808 -0.003481 6 1 0 1.187419 2.619906 -0.005089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081620 0.000000 3 H 1.081806 1.804449 0.000000 4 C 1.327418 2.125412 2.124943 0.000000 5 H 2.125412 3.100406 2.520891 1.081620 0.000000 6 H 2.124943 2.520891 3.099891 1.081806 1.804449 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 0.663709 -0.000139 2 1 0 0.901815 1.260896 -0.000386 3 1 0 -0.902633 1.259994 0.001222 4 6 0 0.000000 -0.663709 -0.000139 5 1 0 -0.901815 -1.260896 -0.000386 6 1 0 0.902633 -1.259994 0.001222 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0078069 29.7687158 24.9466919 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 1.254228241931 -0.000263144364 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 1.704183372528 2.382748122051 -0.000729906719 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 -1.705729168505 2.381043589079 0.002308772903 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 -1.254228241931 -0.000263144364 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 -1.704183372528 -2.382748122051 -0.000729906719 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 1.705729168505 -2.381043589079 0.002308772903 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 6 symmetry adapted cartesian basis functions of A symmetry. There are 6 symmetry adapted cartesian basis functions of B symmetry. There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4968814410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 7.07D-01 NBF= 6 6 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 6 6 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\Reactants\EMOs.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 (A) (B) (B) (A) (A) (A) Virtual (B) (B) (B) (B) (A) (A) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884405. 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) = 0.251116745316E-01 A.U. after 2 cycles NFock= 1 Conv=0.24D-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=867423. 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=2.88D+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= 12 RMS=8.34D-03 Max=2.84D-02 NDo= 12 LinEq1: Iter= 3 NonCon= 12 RMS=7.37D-04 Max=4.25D-03 NDo= 12 LinEq1: Iter= 4 NonCon= 11 RMS=4.47D-05 Max=2.00D-04 NDo= 12 LinEq1: Iter= 5 NonCon= 10 RMS=5.17D-06 Max=2.23D-05 NDo= 12 LinEq1: Iter= 6 NonCon= 6 RMS=1.86D-07 Max=9.50D-07 NDo= 12 LinEq1: Iter= 7 NonCon= 0 RMS=2.05D-09 Max=7.69D-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 (A) (B) (B) (A) (A) (A) Virtual (B) (B) (B) (B) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.98714 -0.75692 -0.58862 -0.53145 -0.44266 Alpha occ. eigenvalues -- -0.39226 Alpha virt. eigenvalues -- 0.04254 0.20069 0.21091 0.23161 0.23859 Alpha virt. eigenvalues -- 0.23908 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.98714 -0.75692 -0.58862 -0.53145 -0.44266 1 1 C 1S 0.60029 0.44487 -0.00003 -0.00198 0.00009 2 1PX -0.00002 0.00000 0.56012 0.00031 0.50516 3 1PY -0.18420 0.32484 0.00005 0.61366 -0.00046 4 1PZ 0.00009 0.00011 -0.00022 0.00038 -0.00208 5 2 H 1S 0.22990 0.31361 0.30507 0.24877 0.34961 6 3 H 1S 0.22993 0.31340 -0.30529 0.24804 -0.35013 7 4 C 1S 0.60029 -0.44487 0.00003 -0.00198 0.00009 8 1PX 0.00002 0.00000 0.56012 -0.00031 -0.50516 9 1PY 0.18420 0.32484 0.00005 -0.61366 0.00046 10 1PZ 0.00009 -0.00011 0.00022 0.00038 -0.00208 11 5 H 1S 0.22990 -0.31361 -0.30507 0.24877 0.34961 12 6 H 1S 0.22993 -0.31340 0.30529 0.24804 -0.35013 6 7 8 9 10 O V V V V Eigenvalues -- -0.39226 0.04254 0.20069 0.21091 0.23161 1 1 C 1S -0.00017 -0.00022 0.00068 -0.05948 0.54640 2 1PX 0.00169 0.00054 0.43158 0.00171 -0.00032 3 1PY -0.00039 -0.00021 -0.00258 0.59550 -0.19965 4 1PZ 0.70710 0.70711 -0.00060 0.00027 0.00023 5 2 H 1S 0.00082 -0.00009 -0.39508 -0.26802 -0.28401 6 3 H 1S -0.00095 0.00039 0.39705 -0.26459 -0.28448 7 4 C 1S -0.00017 0.00022 -0.00068 0.05948 -0.54640 8 1PX -0.00169 0.00054 0.43158 0.00171 -0.00032 9 1PY 0.00039 -0.00021 -0.00258 0.59550 -0.19965 10 1PZ 0.70710 -0.70711 0.00060 -0.00027 -0.00023 11 5 H 1S 0.00082 0.00009 0.39508 0.26802 0.28401 12 6 H 1S -0.00095 -0.00039 -0.39705 0.26459 0.28448 11 12 V V Eigenvalues -- 0.23859 0.23908 1 1 C 1S -0.02125 -0.37308 2 1PX 0.49399 -0.02805 3 1PY -0.01688 -0.29867 4 1PZ -0.00030 -0.00018 5 2 H 1S -0.33563 0.38779 6 3 H 1S 0.37760 0.34704 7 4 C 1S -0.02125 -0.37308 8 1PX -0.49399 0.02805 9 1PY 0.01688 0.29867 10 1PZ -0.00030 -0.00018 11 5 H 1S -0.33563 0.38779 12 6 H 1S 0.37760 0.34704 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11653 2 1PX 0.00004 1.13784 3 1PY 0.06544 -0.00002 1.03206 4 1PZ -0.00005 0.00004 -0.00005 1.00000 5 2 H 1S 0.55411 0.69511 0.42409 -0.00013 0.85677 6 3 H 1S 0.55386 -0.69559 0.42363 0.00055 -0.00537 7 4 C 1S 0.32490 0.00009 -0.51260 -0.00024 -0.00392 8 1PX -0.00009 0.11710 0.00013 -0.00053 -0.01161 9 1PY 0.51260 0.00013 -0.60998 0.00019 -0.01654 10 1PZ -0.00024 0.00053 -0.00019 1.00000 0.00000 11 5 H 1S -0.00392 0.01161 0.01654 0.00000 0.09110 12 6 H 1S -0.00386 -0.01160 0.01647 0.00014 -0.02599 6 7 8 9 10 6 3 H 1S 0.85680 7 4 C 1S -0.00386 1.11653 8 1PX 0.01160 -0.00004 1.13784 9 1PY -0.01647 -0.06544 -0.00002 1.03206 10 1PZ 0.00014 -0.00005 -0.00004 0.00005 1.00000 11 5 H 1S -0.02599 0.55411 -0.69511 -0.42409 -0.00013 12 6 H 1S 0.09112 0.55386 0.69559 -0.42363 0.00055 11 12 11 5 H 1S 0.85677 12 6 H 1S -0.00537 0.85680 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11653 2 1PX 0.00000 1.13784 3 1PY 0.00000 0.00000 1.03206 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85677 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 1.11653 8 1PX 0.00000 0.00000 1.13784 9 1PY 0.00000 0.00000 0.00000 1.03206 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 0.85677 12 6 H 1S 0.00000 0.85680 Gross orbital populations: 1 1 1 C 1S 1.11653 2 1PX 1.13784 3 1PY 1.03206 4 1PZ 1.00000 5 2 H 1S 0.85677 6 3 H 1S 0.85680 7 4 C 1S 1.11653 8 1PX 1.13784 9 1PY 1.03206 10 1PZ 1.00000 11 5 H 1S 0.85677 12 6 H 1S 0.85680 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286430 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856765 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856805 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.286430 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856765 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856805 Mulliken charges: 1 1 C -0.286430 2 H 0.143235 3 H 0.143195 4 C -0.286430 5 H 0.143235 6 H 0.143195 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 -0.339235 2 H 0.169676 3 H 0.169559 4 C -0.339235 5 H 0.169676 6 H 0.169559 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= 0.0019 Tot= 0.0019 N-N= 2.749688144098D+01 E-N=-4.056030237133D+01 KE=-6.985148256818D+00 Symmetry A KE=-4.398227300643D+00 Symmetry B KE=-2.586920956175D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.987137 -0.958188 2 O -0.756920 -0.745411 3 O -0.588616 -0.548049 4 O -0.531451 -0.456637 5 O -0.442660 -0.437510 6 O -0.392260 -0.346778 7 V 0.042543 -0.210571 8 V 0.200694 -0.204033 9 V 0.210915 -0.127130 10 V 0.231609 -0.190918 11 V 0.238593 -0.160207 12 V 0.239081 -0.189403 Total kinetic energy from orbitals=-6.985148256818D+00 Exact polarizability: 11.802 0.000 28.981 0.000 0.000 3.424 Approx polarizability: 7.623 -0.001 20.770 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 --- -0.0110 -0.0009 -0.0002 5.8162 11.1537 23.4586 Low frequencies --- 837.9101 869.0955 1048.8502 Diagonal vibrational polarizability: 1.2554120 0.8705076 3.3584775 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 B A B Frequencies -- 837.9099 869.0955 1048.8499 Red. masses -- 1.0540 1.0078 1.5400 Frc consts -- 0.4360 0.4485 0.9982 IR Inten -- 22.5113 0.0001 0.0001 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 A A A Frequencies -- 1067.8766 1131.4696 1323.7975 Red. masses -- 1.1607 1.5963 1.0103 Frc consts -- 0.7799 1.2041 1.0431 IR Inten -- 142.3151 0.0001 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 B A A Frequencies -- 1333.7573 1777.4720 2708.9689 Red. masses -- 1.1038 7.6157 1.0829 Frc consts -- 1.1569 14.1765 4.6821 IR Inten -- 26.2316 0.0000 0.0001 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 B A B Frequencies -- 2742.8977 2783.5143 2788.4447 Red. masses -- 1.1050 1.0563 1.0551 Frc consts -- 4.8982 4.8221 4.8335 IR Inten -- 109.7449 0.0000 136.8588 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 -0.39 -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 -0.41 0.27 0.00 4 6 0.07 0.00 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 5 1 -0.39 -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 -0.41 0.27 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 -- 11.71850 60.62543 72.34391 X -0.00003 1.00000 0.00000 Y 1.00000 0.00003 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 7.39120 1.42867 1.19725 Rotational constants (GHZ): 154.00781 29.76872 24.94669 Zero-point vibrational energy 122103.2 (Joules/Mol) 29.18336 (Kcal/Mol) Vibrational temperatures: 1205.56 1250.43 1509.06 1536.43 1627.93 (Kelvin) 1904.65 1918.98 2557.38 3897.60 3946.41 4004.85 4011.94 Zero-point correction= 0.046507 (Hartree/Particle) Thermal correction to Energy= 0.049570 Thermal correction to Enthalpy= 0.050514 Thermal correction to Gibbs Free Energy= 0.024990 Sum of electronic and zero-point Energies= 0.071618 Sum of electronic and thermal Energies= 0.074682 Sum of electronic and thermal Enthalpies= 0.075626 Sum of electronic and thermal Free Energies= 0.050101 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.106 8.284 53.722 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 17.203 Vibrational 29.328 2.322 0.591 Q Log10(Q) Ln(Q) Total Bot 0.320336D-11 -11.494395 -26.466821 Total V=0 0.789092D+10 9.897128 22.788979 Vib (Bot) 0.427961D-21 -21.368596 -49.203010 Vib (V=0) 0.105421D+01 0.022927 0.052791 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.128316D+04 3.108281 7.157081 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165064 0.000070905 -0.000078415 2 1 -0.000000444 0.000005255 -0.000004570 3 1 0.000068964 -0.000020474 0.000082985 4 6 0.000165064 -0.000070905 -0.000078415 5 1 0.000000444 -0.000005255 -0.000004570 6 1 -0.000068964 0.000020474 0.000082985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165064 RMS 0.000074932 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000104115 RMS 0.000051793 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 0.27153 R2 0.01306 0.27144 R3 0.03150 0.03152 0.78755 R4 0.00117 0.00098 0.03150 0.27153 R5 0.00098 0.00117 0.03152 0.01306 0.27144 A1 0.00214 0.00214 -0.03312 -0.00064 -0.00064 A2 0.01854 -0.02070 0.01654 0.00207 -0.00143 A3 -0.02068 0.01857 0.01658 -0.00143 0.00207 A4 0.00207 -0.00143 0.01654 0.01854 -0.02070 A5 -0.00143 0.00207 0.01658 -0.02068 0.01857 A6 -0.00064 -0.00064 -0.03312 0.00214 0.00214 D1 0.00001 0.00000 0.00002 0.00001 0.00000 D2 0.00001 0.00000 -0.00002 -0.00001 0.00000 D3 -0.00001 0.00000 -0.00002 0.00001 0.00000 D4 -0.00001 0.00000 -0.00006 -0.00001 0.00000 A1 A2 A3 A4 A5 A1 0.05945 A2 -0.02970 0.07324 A3 -0.02975 -0.04355 0.07330 A4 -0.00138 0.00342 -0.00204 0.07324 A5 -0.00138 -0.00204 0.00342 -0.04355 0.07330 A6 0.00276 -0.00138 -0.00138 -0.02970 -0.02975 D1 -0.00002 0.00001 0.00003 0.00001 0.00003 D2 -0.00002 0.00001 0.00003 0.00001 -0.00004 D3 0.00002 0.00001 -0.00004 0.00001 0.00003 D4 0.00002 0.00000 -0.00005 0.00000 -0.00005 A6 D1 D2 D3 D4 A6 0.05945 D1 -0.00002 0.03228 D2 0.00002 0.00522 0.02421 D3 -0.00002 0.00522 -0.01375 0.02421 D4 0.00002 -0.02183 0.00524 0.00524 0.03230 ITU= 0 Eigenvalues --- 0.02092 0.03797 0.05412 0.08491 0.08829 Eigenvalues --- 0.10312 0.10998 0.26647 0.27091 0.27938 Eigenvalues --- 0.28251 0.79990 Angle between quadratic step and forces= 40.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00089296 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 1.63D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04397 0.00000 0.00000 0.00010 0.00010 2.04407 R2 2.04432 -0.00005 0.00000 -0.00025 -0.00025 2.04407 R3 2.50846 -0.00006 0.00000 -0.00011 -0.00011 2.50835 R4 2.04397 0.00000 0.00000 0.00010 0.00010 2.04407 R5 2.04432 -0.00005 0.00000 -0.00025 -0.00025 2.04407 A1 1.97289 -0.00003 0.00000 -0.00041 -0.00041 1.97248 A2 2.15570 -0.00004 0.00000 -0.00035 -0.00035 2.15535 A3 2.15459 0.00008 0.00000 0.00076 0.00076 2.15535 A4 2.15570 -0.00004 0.00000 -0.00035 -0.00035 2.15535 A5 2.15459 0.00008 0.00000 0.00076 0.00076 2.15535 A6 1.97289 -0.00003 0.00000 -0.00041 -0.00041 1.97248 D1 -3.14104 0.00003 0.00000 -0.00055 -0.00055 3.14159 D2 0.00178 -0.00004 0.00000 -0.00178 -0.00178 0.00000 D3 0.00178 -0.00004 0.00000 -0.00178 -0.00178 0.00000 D4 -3.13858 -0.00010 0.00000 -0.00301 -0.00301 -3.14159 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.001869 0.001800 NO RMS Displacement 0.000893 0.001200 YES Predicted change in Energy=-3.181094D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RPM6|ZDO|C2H4|SJH115|18-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,0.28478572,0.69620252,-0.00372805|H,1.18660072,0 .09901552,-0.00348105|H,-0.61784728,0.09991752,-0.00508905|C,0.2847857 2,2.02362052,-0.00372805|H,-0.61702928,2.62080752,-0.00348105|H,1.1874 1872,2.61990552,-0.00508905||Version=EM64W-G09RevD.01|State=1-A|HF=0.0 251117|RMSD=2.434e-010|RMSF=7.493e-005|ZeroPoint=0.0465066|Thermal=0.0 495703|Dipole=0.,0.,-0.0007471|DipoleDeriv=-0.3360421,0.0000309,0.0000 137,0.0001493,-0.3267469,-0.0000196,-0.0000281,0.0002185,-0.3549168,0. 1680657,-0.1047833,-0.0000254,-0.0348372,0.1634996,-0.0000418,0.000035 4,-0.0001577,0.1774631,0.1679766,0.1047523,0.00004,0.0346879,0.1632465 ,-0.0000114,0.0000236,0.0000313,0.1774539,-0.3360421,0.0000309,-0.0000 137,0.0001493,-0.3267469,0.0000196,0.0000281,-0.0002185,-0.3549168,0.1 680657,-0.1047833,0.0000254,-0.0348372,0.1634996,0.0000418,-0.0000354, 0.0001577,0.1774631,0.1679766,0.1047523,-0.00004,0.0346879,0.1632465,0 .0000114,-0.0000236,-0.0000313,0.1774539|Polar=11.8019732,-0.0001699,2 8.9807867,0.,0.,3.424284|HyperPolar=0.,0.,0.,0.,-0.0085004,-0.0113081, 0.0074019,0.,0.,-0.006268|PG=C02 [X(C2H4)]|NImag=0||0.41473797,-0.0001 1245,0.89344534,0.00018558,0.00009381,0.13150077,-0.16948958,0.0874404 1,-0.00002978,0.19538628,0.08433100,-0.09070748,0.00002583,-0.10695858 ,0.12211892,-0.00003347,0.00003930,-0.04341244,0.00005749,-0.00002567, 0.02303998,-0.16961086,-0.08729050,-0.00017404,-0.02485639,-0.00664513 ,-0.00002123,0.19554151,-0.08419767,-0.09050229,-0.00012606,0.00666957 ,0.00624069,-0.00000314,0.10683492,0.12192459,-0.00018014,-0.00015165, -0.04344625,-0.00001970,-0.00000227,0.00863376,0.00021529,0.00014985,0 .02305621,-0.07143897,0.00000988,0.00000168,-0.00208200,0.02911691,-0. 00000520,-0.00211661,-0.02914767,-0.00002449,0.41473797,0.00000988,-0. 64408943,-0.00000898,0.01286185,-0.03406845,-0.00001095,-0.01290919,-0 .03407774,0.00000140,-0.00011245,0.89344534,-0.00000168,0.00000898,-0. 05702432,-0.00000441,0.00000258,0.00618208,-0.00001214,-0.00001798,0.0 0620022,-0.00018558,-0.00009381,0.13150077,-0.00208200,0.01286185,0.00 000441,-0.00025037,0.00007141,0.00000639,0.00129210,-0.00008470,-0.000 00279,-0.16948958,0.08744041,0.00002978,0.19538628,0.02911691,-0.03406 845,-0.00000258,0.00007141,-0.00306242,0.00000224,0.00008436,-0.000521 24,-0.00000177,0.08433100,-0.09070748,-0.00002583,-0.10695858,0.122118 92,0.00000520,0.00001095,0.00618208,-0.00000639,-0.00000224,0.00997528 ,0.00000398,0.00000178,-0.00441872,0.00003347,-0.00003930,-0.04341244, -0.00005749,0.00002567,0.02303998,-0.00211661,-0.01290919,0.00001214,0 .00129210,0.00008436,-0.00000398,-0.00024972,-0.00007444,0.00001185,-0 .16961086,-0.08729050,0.00017404,-0.02485639,-0.00664513,0.00002123,0. 19554151,-0.02914767,-0.03407774,0.00001798,-0.00008470,-0.00052124,-0 .00000178,-0.00007444,-0.00306399,0.00000444,-0.08419767,-0.09050229,0 .00012606,0.00666957,0.00624069,0.00000314,0.10683492,0.12192459,0.000 02449,-0.00000140,0.00620022,0.00000279,0.00000177,-0.00441872,-0.0000 1185,-0.00000444,0.00997475,0.00018014,0.00015165,-0.04344625,0.000019 70,0.00000227,0.00863376,-0.00021529,-0.00014985,0.02305621||0.0001650 6,-0.00007090,0.00007842,0.00000044,-0.00000526,0.00000457,-0.00006896 ,0.00002047,-0.00008298,-0.00016506,0.00007090,0.00007842,-0.00000044, 0.00000526,0.00000457,0.00006896,-0.00002047,-0.00008298|||@ I (ERNEST RUTHERFORD) CAME INTO THE ROOM, WHICH WAS HALF DARK, AND PRESENTLY SPOTTED LORD KELVIN IN THE AUDIENCE AND REALIZED I WAS IN TROUBLE AT THE LAST PART OF MY SPEECH DEALING THE AGE OF THE EARTH, WHERE MY VIEWS CONFLICTED WITH HIS. TO MY RELIEF KELVIN FELL FAST ASLEEP, BUT AS I CAME TO THE IMPORTANT POINT, I SAW THE OLD BIRD SIT UP AND COCK A BALEFUL GLANCE AT ME! THEN A SUDDEN INSPIRATION CAME AND I SAID LORD KELVIN HAD LIMITED THE AGE OF THE EARTH PROVIDED NO NEW SOURCE WAS DISCOVERED. THAT PROPHETIC UTTERANCE REFERS TO WHAT WE ARE NOW CONSIDERING TONIGHT, RADIUM! BEHOLD! THE OLD BOY BEAMED UPON ME. 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 Sun Feb 18 12:48:28 2018.