Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7656. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\E x1_ethene_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.64202 4.37445 -3.96484 C -2.33962 3.16625 -3.96385 H -2.17699 5.30112 -3.96577 H -3.40962 3.16628 -3.96402 H -0.57202 4.37443 -3.96468 H -1.80464 2.23959 -3.96291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,5) 1.07 estimate D2E/DX2 ! ! R4 R(2,4) 1.07 estimate D2E/DX2 ! ! R5 R(2,6) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,5) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,4) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.0 estimate D2E/DX2 ! ! A6 A(4,2,6) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0007 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -179.9993 estimate D2E/DX2 ! ! D3 D(5,1,2,4) -179.9993 estimate D2E/DX2 ! ! D4 D(5,1,2,6) 0.0007 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 -1.642015 4.374454 -3.964845 2 6 0 -2.339616 3.166248 -3.963849 3 1 0 -2.176990 5.301115 -3.965772 4 1 0 -3.409616 3.166277 -3.964024 5 1 0 -0.572015 4.374426 -3.964681 6 1 0 -1.804641 2.239588 -3.962910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395138 0.000000 3 H 1.070000 2.141053 0.000000 4 H 2.141053 1.070000 2.465138 0.000000 5 H 1.070000 2.141053 1.853294 3.084089 0.000000 6 H 2.141053 1.070000 3.084089 1.853294 2.465138 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2[C2(C.C),X(H4)] Deg. of freedom 4 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.697569 2 6 0 0.000000 0.000000 0.697569 3 1 0 -0.000006 -0.926647 -1.232569 4 1 0 0.000006 -0.926647 1.232569 5 1 0 0.000006 0.926647 -1.232569 6 1 0 -0.000006 0.926647 1.232569 --------------------------------------------------------------------- Rotational constants (GHZ): 145.9967700 28.3874279 23.7663322 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 0.000000000000 -1.318214318304 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.000000000000 0.000000000000 1.318214318304 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 -0.000010948135 -1.751109386278 -2.329217791299 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 0.000010948135 -1.751109386278 2.329217791299 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 11 - 11 0.000010948135 1.751109386278 -2.329217791299 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -0.000010948135 1.751109386278 2.329217791299 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 3 symmetry adapted cartesian basis functions of A symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 3 symmetry adapted cartesian basis functions of B2 symmetry. There are 3 symmetry adapted cartesian basis functions of B3 symmetry. There are 3 symmetry adapted basis functions of A symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 3 symmetry adapted basis functions of B2 symmetry. There are 3 symmetry adapted basis functions of B3 symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.3233297433 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= 5.00D-01 NBF= 3 3 3 3 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 3 3 3 3 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (B1) (B2) (A) (B3) (B3) Virtual (B2) (B2) (B1) (B3) (A) (B1) 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=884413. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 4 J= 1 Cut=1.00D-07 Err=5.12D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.313216933338E-01 A.U. after 9 cycles NFock= 8 Conv=0.56D-08 -V/T= 1.0045 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B1) (B2) (A) (B3) (B3) Virtual (B2) (B1) (B2) (B1) (A) (B3) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.96971 -0.75357 -0.59415 -0.51649 -0.45958 Alpha occ. eigenvalues -- -0.37883 Alpha virt. eigenvalues -- 0.03171 0.19799 0.21139 0.22791 0.23626 Alpha virt. eigenvalues -- 0.24300 Molecular Orbital Coefficients: 1 2 3 4 5 (A)--O (B1)--O (B2)--O (A)--O (B3)--O Eigenvalues -- -0.96971 -0.75357 -0.59415 -0.51649 -0.45958 1 1 C 1S 0.59582 0.45939 0.00000 0.01086 0.00000 2 1PX 0.00000 0.00000 0.00000 0.00000 0.00001 3 1PY 0.00000 0.00000 0.55239 0.00000 0.50731 4 1PZ 0.16913 -0.30644 0.00000 0.62573 0.00000 5 2 C 1S 0.59582 -0.45939 0.00000 0.01086 0.00000 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00001 7 1PY 0.00000 0.00000 0.55239 0.00000 -0.50731 8 1PZ -0.16913 -0.30644 0.00000 -0.62573 0.00000 9 3 H 1S 0.24124 0.31229 -0.31214 -0.23275 -0.34830 10 4 H 1S 0.24124 -0.31229 -0.31214 -0.23275 0.34830 11 5 H 1S 0.24124 0.31229 0.31214 -0.23275 0.34830 12 6 H 1S 0.24124 -0.31229 0.31214 -0.23275 -0.34830 6 7 8 9 10 (B3)--O (B2)--V (B1)--V (B2)--V (B1)--V Eigenvalues -- -0.37883 0.03171 0.19799 0.21139 0.22791 1 1 C 1S 0.00000 0.00000 0.22334 0.00000 0.48896 2 1PX 0.70711 0.70711 0.00000 0.00000 0.00000 3 1PY -0.00001 0.00000 0.00000 0.44143 0.00000 4 1PZ 0.00000 0.00000 0.63725 0.00000 -0.00316 5 2 C 1S 0.00000 0.00000 -0.22334 0.00000 -0.48896 6 1PX 0.70711 -0.70711 0.00000 0.00000 0.00000 7 1PY 0.00001 0.00000 0.00000 0.44143 0.00000 8 1PZ 0.00000 0.00000 0.63725 0.00000 -0.00316 9 3 H 1S 0.00000 0.00000 0.14839 0.39060 -0.36119 10 4 H 1S 0.00000 0.00000 -0.14839 0.39060 0.36119 11 5 H 1S 0.00000 0.00000 0.14839 -0.39060 -0.36119 12 6 H 1S 0.00000 0.00000 -0.14839 -0.39060 0.36119 11 12 (A)--V (B3)--V Eigenvalues -- 0.23626 0.24300 1 1 C 1S 0.38063 0.00000 2 1PX 0.00000 0.00000 3 1PY 0.00000 0.49258 4 1PZ -0.28260 0.00000 5 2 C 1S 0.38063 0.00000 6 1PX 0.00000 0.00000 7 1PY 0.00000 -0.49258 8 1PZ 0.28260 0.00000 9 3 H 1S -0.37098 0.35873 10 4 H 1S -0.37098 -0.35873 11 5 H 1S -0.37098 -0.35873 12 6 H 1S -0.37098 0.35873 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13233 2 1PX 0.00000 1.00000 3 1PY 0.00000 0.00000 1.12501 4 1PZ -0.06642 0.00000 0.00000 1.02809 5 2 C 1S 0.28816 0.00000 0.00000 0.49669 1.13233 6 1PX 0.00000 1.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.09554 0.00000 0.00000 8 1PZ -0.49669 0.00000 0.00000 -0.65246 0.06642 9 3 H 1S 0.56934 0.00000 -0.69825 -0.40108 -0.00451 10 4 H 1S -0.00451 0.00000 0.00855 -0.01828 0.56934 11 5 H 1S 0.56934 0.00000 0.69825 -0.40108 -0.00451 12 6 H 1S -0.00451 0.00000 -0.00855 -0.01828 0.56934 6 7 8 9 10 6 1PX 1.00000 7 1PY 0.00000 1.12501 8 1PZ 0.00000 0.00000 1.02809 9 3 H 1S 0.00000 0.00855 0.01828 0.85729 10 4 H 1S 0.00000 -0.69825 0.40108 -0.01808 0.85729 11 5 H 1S 0.00000 -0.00855 0.01828 -0.01770 0.07746 12 6 H 1S 0.00000 0.69825 0.40108 0.07746 -0.01770 11 12 11 5 H 1S 0.85729 12 6 H 1S -0.01808 0.85729 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13233 2 1PX 0.00000 1.00000 3 1PY 0.00000 0.00000 1.12501 4 1PZ 0.00000 0.00000 0.00000 1.02809 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.13233 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.00000 7 1PY 0.00000 1.12501 8 1PZ 0.00000 0.00000 1.02809 9 3 H 1S 0.00000 0.00000 0.00000 0.85729 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85729 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 0.85729 12 6 H 1S 0.00000 0.85729 Gross orbital populations: 1 1 1 C 1S 1.13233 2 1PX 1.00000 3 1PY 1.12501 4 1PZ 1.02809 5 2 C 1S 1.13233 6 1PX 1.00000 7 1PY 1.12501 8 1PZ 1.02809 9 3 H 1S 0.85729 10 4 H 1S 0.85729 11 5 H 1S 0.85729 12 6 H 1S 0.85729 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.285427 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.285427 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.857287 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.857287 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857287 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857287 Mulliken charges: 1 1 C -0.285427 2 C -0.285427 3 H 0.142713 4 H 0.142713 5 H 0.142713 6 H 0.142713 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.732332974334D+01 E-N=-4.028476152693D+01 KE=-6.954623710849D+00 Symmetry A KE=-2.779818565216D+00 Symmetry B1 KE=-1.488528141861D+00 Symmetry B2 KE=-1.109893792238D+00 Symmetry B3 KE=-1.576383211533D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -0.969707 -0.946484 2 (B1)--O -0.753568 -0.744264 3 (B2)--O -0.594146 -0.554947 4 (A)--O -0.516487 -0.443425 5 (B3)--O -0.459581 -0.449455 6 (B3)--O -0.378826 -0.338737 7 (B2)--V 0.031711 -0.217990 8 (B1)--V 0.197991 -0.112610 9 (B2)--V 0.211393 -0.193984 10 (B1)--V 0.227911 -0.218453 11 (A)--V 0.236259 -0.193990 12 (B3)--V 0.242995 -0.157878 Total kinetic energy from orbitals=-6.954623710849D+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 -0.040905388 -0.070845848 0.000058403 2 6 0.040905388 0.070845848 -0.000058403 3 1 0.003337915 0.004539018 -0.000003914 4 1 -0.002262223 -0.005160107 0.000004653 5 1 0.002262223 0.005160108 -0.000004081 6 1 -0.003337915 -0.004539019 0.000003343 ------------------------------------------------------------------- Cartesian Forces: Max 0.070845848 RMS 0.027398048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070607258 RMS 0.018531069 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 -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.46436 R2 0.00000 0.37230 R3 0.00000 0.00000 0.37230 R4 0.00000 0.00000 0.00000 0.37230 R5 0.00000 0.00000 0.00000 0.00000 0.37230 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 0.02153 D2 0.00000 0.00000 0.02153 D3 0.00000 0.00000 0.00000 0.02153 D4 0.00000 0.00000 0.00000 0.00000 0.02153 ITU= 0 Eigenvalues --- 0.02153 0.02153 0.02153 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.46436 RFO step: Lambda=-1.13795769D-02 EMin= 2.15307138D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03373261 RMS(Int)= 0.00022137 Iteration 2 RMS(Cart)= 0.00022392 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.42D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63643 -0.07061 0.00000 -0.14842 -0.14842 2.48801 R2 2.02201 0.00226 0.00000 0.00590 0.00590 2.02790 R3 2.02201 0.00226 0.00000 0.00590 0.00590 2.02790 R4 2.02201 0.00226 0.00000 0.00590 0.00590 2.02790 R5 2.02201 0.00226 0.00000 0.00590 0.00590 2.02790 A1 2.09440 0.00348 0.00000 0.02029 0.02029 2.11469 A2 2.09440 0.00348 0.00000 0.02029 0.02029 2.11469 A3 2.09440 -0.00696 0.00000 -0.04059 -0.04059 2.05381 A4 2.09440 0.00348 0.00000 0.02029 0.02029 2.11469 A5 2.09440 0.00348 0.00000 0.02029 0.02029 2.11469 A6 2.09440 -0.00696 0.00000 -0.04059 -0.04059 2.05381 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D2 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D3 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.070607 0.000450 NO RMS Force 0.018531 0.000300 NO Maximum Displacement 0.064265 0.001800 NO RMS Displacement 0.033815 0.001200 NO Predicted change in Energy=-5.844033D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.661651 4.340447 -3.964817 2 6 0 -2.319981 3.200256 -3.963877 3 1 0 -2.179216 5.280506 -3.965757 4 1 0 -3.392880 3.178508 -3.964029 5 1 0 -0.588751 4.362195 -3.964669 6 1 0 -1.802415 2.260197 -3.962932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316600 0.000000 3 H 1.073120 2.085008 0.000000 4 H 2.085008 1.073120 2.427216 0.000000 5 H 1.073120 2.085008 1.836539 3.043724 0.000000 6 H 2.085008 1.073120 3.043724 1.836539 2.427216 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2[C2(C.C),X(H4)] Deg. of freedom 4 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.658300 2 6 0 0.000000 0.000000 0.658300 3 1 0 -0.000002 -0.918270 -1.213608 4 1 0 0.000002 -0.918270 1.213608 5 1 0 0.000002 0.918270 -1.213608 6 1 0 -0.000002 0.918270 1.213608 --------------------------------------------------------------------- Rotational constants (GHZ): 148.6728576 30.9325749 25.6052072 Standard basis: VSTO-6G (5D, 7F) There are 3 symmetry adapted cartesian basis functions of A symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 3 symmetry adapted cartesian basis functions of B2 symmetry. There are 3 symmetry adapted cartesian basis functions of B3 symmetry. There are 3 symmetry adapted basis functions of A symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 3 symmetry adapted basis functions of B2 symmetry. There are 3 symmetry adapted basis functions of B3 symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.6424417282 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= 5.00D-01 NBF= 3 3 3 3 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 3 3 3 3 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\Ex1_ethene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B1) (B2) (A) (B3) (B3) Virtual (B2) (B1) (B2) (B1) (A) (B3) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884413. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 4 J= 1 Cut=1.00D-07 Err=7.22D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.265639678851E-01 A.U. after 9 cycles NFock= 8 Conv=0.39D-08 -V/T= 1.0038 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 0.005562728 0.009634335 -0.000007942 2 6 -0.005562728 -0.009634335 0.000007942 3 1 0.002869223 0.007576872 -0.000006603 4 1 -0.005127487 -0.006272984 0.000005052 5 1 0.005127487 0.006272984 -0.000004815 6 1 -0.002869223 -0.007576872 0.000006366 ------------------------------------------------------------------- Cartesian Forces: Max 0.009634335 RMS 0.005323401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027117632 RMS 0.008383931 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.76D-03 DEPred=-5.84D-03 R= 8.14D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 5.0454D-01 4.9394D-01 Trust test= 8.14D-01 RLast= 1.65D-01 DXMaxT set to 4.94D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.70482 R2 0.03416 0.37249 R3 0.03416 0.00019 0.37249 R4 0.03416 0.00019 0.00019 0.37249 R5 0.03416 0.00019 0.00019 0.00019 0.37249 A1 0.02495 -0.00050 -0.00050 -0.00050 -0.00050 A2 0.02495 -0.00050 -0.00050 -0.00050 -0.00050 A3 -0.04990 0.00100 0.00100 0.00100 0.00100 A4 0.02495 -0.00050 -0.00050 -0.00050 -0.00050 A5 0.02495 -0.00050 -0.00050 -0.00050 -0.00050 A6 -0.04990 0.00100 0.00100 0.00100 0.00100 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 0.15908 A2 -0.00092 0.15908 A3 0.00184 0.00184 0.15632 A4 -0.00092 -0.00092 0.00184 0.15908 A5 -0.00092 -0.00092 0.00184 -0.00092 0.15908 A6 0.00184 0.00184 -0.00368 0.00184 0.00184 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 0.15632 D1 0.00000 0.02153 D2 0.00000 0.00000 0.02153 D3 0.00000 0.00000 0.00000 0.02153 D4 0.00000 0.00000 0.00000 0.00000 0.02153 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02153 0.02153 0.13503 0.16000 Eigenvalues --- 0.16000 0.16000 0.36130 0.37230 0.37230 Eigenvalues --- 0.37230 0.73052 RFO step: Lambda=-1.80837340D-03 EMin= 2.15307138D-02 Quartic linear search produced a step of -0.17109. Iteration 1 RMS(Cart)= 0.03398556 RMS(Int)= 0.00039512 Iteration 2 RMS(Cart)= 0.00040651 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.33D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48801 0.02712 0.02539 -0.00407 0.02132 2.50933 R2 2.02790 0.00525 -0.00101 0.01376 0.01275 2.04065 R3 2.02790 0.00525 -0.00101 0.01376 0.01275 2.04065 R4 2.02790 0.00525 -0.00101 0.01376 0.01275 2.04065 R5 2.02790 0.00525 -0.00101 0.01376 0.01275 2.04065 A1 2.11469 0.00417 -0.00347 0.02993 0.02646 2.14115 A2 2.11469 0.00417 -0.00347 0.02993 0.02646 2.14115 A3 2.05381 -0.00834 0.00694 -0.05986 -0.05292 2.00089 A4 2.11469 0.00417 -0.00347 0.02993 0.02646 2.14115 A5 2.11469 0.00417 -0.00347 0.02993 0.02646 2.14115 A6 2.05381 -0.00834 0.00694 -0.05986 -0.05292 2.00089 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D2 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D3 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.027118 0.000450 NO RMS Force 0.008384 0.000300 NO Maximum Displacement 0.063451 0.001800 NO RMS Displacement 0.034049 0.001200 NO Predicted change in Energy=-1.064658D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.658830 4.345332 -3.964821 2 6 0 -2.322801 3.195371 -3.963873 3 1 0 -2.154441 5.304748 -3.965780 4 1 0 -3.401488 3.144931 -3.963995 5 1 0 -0.580143 4.395771 -3.964694 6 1 0 -1.827190 2.235955 -3.962919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327882 0.000000 3 H 1.079865 2.116086 0.000000 4 H 2.116086 1.079865 2.493980 0.000000 5 H 1.079865 2.116086 1.817870 3.086193 0.000000 6 H 2.116086 1.079865 3.086193 1.817870 2.493980 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2[C2(C.C),X(H4)] Deg. of freedom 4 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.663941 2 6 0 0.000000 0.000000 0.663941 3 1 0 0.000003 -0.908935 -1.246990 4 1 0 -0.000003 -0.908935 1.246990 5 1 0 -0.000003 0.908935 -1.246990 6 1 0 0.000003 0.908935 1.246990 --------------------------------------------------------------------- Rotational constants (GHZ): 151.7421979 29.9959772 25.0451261 Standard basis: VSTO-6G (5D, 7F) There are 3 symmetry adapted cartesian basis functions of A symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 3 symmetry adapted cartesian basis functions of B2 symmetry. There are 3 symmetry adapted cartesian basis functions of B3 symmetry. There are 3 symmetry adapted basis functions of A symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 3 symmetry adapted basis functions of B2 symmetry. There are 3 symmetry adapted basis functions of B3 symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.5192886377 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= 5.00D-01 NBF= 3 3 3 3 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 3 3 3 3 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\Ex1_ethene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B1) (B2) (A) (B3) (B3) Virtual (B2) (B2) (B1) (B1) (A) (B3) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884413. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 4 J= 1 Cut=1.00D-07 Err=7.87D-06 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.252275460647E-01 A.U. after 9 cycles NFock= 8 Conv=0.25D-08 -V/T= 1.0036 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 -0.000845824 -0.001464920 0.000001208 2 6 0.000845824 0.001464920 -0.000001208 3 1 0.001296103 0.001677944 -0.000001196 4 1 -0.000805195 -0.001961387 0.000001533 5 1 0.000805195 0.001961387 -0.000001804 6 1 -0.001296103 -0.001677944 0.000001467 ------------------------------------------------------------------- Cartesian Forces: Max 0.001961387 RMS 0.001147566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002614259 RMS 0.001414640 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.34D-03 DEPred=-1.06D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 9.75D-02 DXNew= 8.3070D-01 2.9248D-01 Trust test= 1.26D+00 RLast= 9.75D-02 DXMaxT set to 4.94D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.75065 R2 0.03757 0.37140 R3 0.03757 -0.00090 0.37140 R4 0.03757 -0.00090 -0.00090 0.37140 R5 0.03757 -0.00090 -0.00090 -0.00090 0.37140 A1 0.02106 -0.00360 -0.00360 -0.00360 -0.00360 A2 0.02106 -0.00360 -0.00360 -0.00360 -0.00360 A3 -0.04212 0.00720 0.00720 0.00720 0.00720 A4 0.02106 -0.00360 -0.00360 -0.00360 -0.00360 A5 0.02106 -0.00360 -0.00360 -0.00360 -0.00360 A6 -0.04212 0.00720 0.00720 0.00720 0.00720 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 0.15485 A2 -0.00515 0.15485 A3 0.01031 0.01031 0.13938 A4 -0.00515 -0.00515 0.01031 0.15485 A5 -0.00515 -0.00515 0.01031 -0.00515 0.15485 A6 0.01031 0.01031 -0.02062 0.01031 0.01031 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 0.13938 D1 0.00000 0.02153 D2 0.00000 0.00000 0.02153 D3 0.00000 0.00000 0.00000 0.02153 D4 0.00000 0.00000 0.00000 0.00000 0.02153 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02153 0.02153 0.08611 0.16000 Eigenvalues --- 0.16000 0.16000 0.35976 0.37230 0.37230 Eigenvalues --- 0.37230 0.77161 RFO step: Lambda=-8.23618310D-05 EMin= 2.15307138D-02 Quartic linear search produced a step of 0.31906. Iteration 1 RMS(Cart)= 0.01529738 RMS(Int)= 0.00012074 Iteration 2 RMS(Cart)= 0.00012223 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.89D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50933 0.00251 0.00680 -0.00933 -0.00253 2.50680 R2 2.04065 0.00090 0.00407 0.00042 0.00449 2.04514 R3 2.04065 0.00090 0.00407 0.00042 0.00449 2.04514 R4 2.04065 0.00090 0.00407 0.00042 0.00449 2.04514 R5 2.04065 0.00090 0.00407 0.00042 0.00449 2.04514 A1 2.14115 0.00131 0.00844 0.00647 0.01491 2.15606 A2 2.14115 0.00131 0.00844 0.00647 0.01491 2.15606 A3 2.00089 -0.00261 -0.01688 -0.01294 -0.02982 1.97107 A4 2.14115 0.00131 0.00844 0.00647 0.01491 2.15606 A5 2.14115 0.00131 0.00844 0.00647 0.01491 2.15606 A6 2.00089 -0.00261 -0.01688 -0.01294 -0.02982 1.97107 D1 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00001 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00001 0.00000 3.14159 D4 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002614 0.000450 NO RMS Force 0.001415 0.000300 NO Maximum Displacement 0.029565 0.001800 NO RMS Displacement 0.015316 0.001200 NO Predicted change in Energy=-1.182471D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.659165 4.344752 -3.964820 2 6 0 -2.322466 3.195951 -3.963873 3 1 0 -2.141472 5.313576 -3.965784 4 1 0 -3.402651 3.129286 -3.963982 5 1 0 -0.578980 4.411417 -3.964710 6 1 0 -1.840159 2.227126 -3.962911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326542 0.000000 3 H 1.082239 2.125347 0.000000 4 H 2.125347 1.082239 2.522241 0.000000 5 H 1.082239 2.125347 1.804238 3.101124 0.000000 6 H 2.125347 1.082239 3.101124 1.804238 2.522241 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2[C2(C.C),X(H4)] Deg. of freedom 4 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.663271 2 6 0 0.000000 0.000000 0.663271 3 1 0 0.000001 -0.902119 -1.261120 4 1 0 -0.000001 -0.902119 1.261120 5 1 0 -0.000001 0.902119 -1.261120 6 1 0 0.000001 0.902119 1.261120 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0438836 29.7811432 24.9563568 Standard basis: VSTO-6G (5D, 7F) There are 3 symmetry adapted cartesian basis functions of A symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 3 symmetry adapted cartesian basis functions of B2 symmetry. There are 3 symmetry adapted cartesian basis functions of B3 symmetry. There are 3 symmetry adapted basis functions of A symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 3 symmetry adapted basis functions of B2 symmetry. There are 3 symmetry adapted basis functions of B3 symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4966972442 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= 5.00D-01 NBF= 3 3 3 3 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 3 3 3 3 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\Ex1_ethene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B1) (B2) (A) (B3) (B3) Virtual (B2) (B2) (B1) (B1) (A) (B3) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884413. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 4 J= 1 Cut=1.00D-07 Err=6.89D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.251127890536E-01 A.U. after 7 cycles NFock= 6 Conv=0.97D-08 -V/T= 1.0036 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 0.000659366 0.001141986 -0.000000941 2 6 -0.000659366 -0.001141986 0.000000941 3 1 0.000062057 -0.000252326 0.000000277 4 1 0.000249553 0.000072407 -0.000000063 5 1 -0.000249553 -0.000072407 -0.000000009 6 1 -0.000062057 0.000252326 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.001141986 RMS 0.000456306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000943698 RMS 0.000278777 Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.15D-04 DEPred=-1.18D-04 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 5.25D-02 DXNew= 8.3070D-01 1.5747D-01 Trust test= 9.70D-01 RLast= 5.25D-02 DXMaxT set to 4.94D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.69987 R2 0.03059 0.37334 R3 0.03059 0.00104 0.37334 R4 0.03059 0.00104 0.00104 0.37334 R5 0.03059 0.00104 0.00104 0.00104 0.37334 A1 0.01559 -0.00258 -0.00258 -0.00258 -0.00258 A2 0.01559 -0.00258 -0.00258 -0.00258 -0.00258 A3 -0.03118 0.00516 0.00516 0.00516 0.00516 A4 0.01559 -0.00258 -0.00258 -0.00258 -0.00258 A5 0.01559 -0.00258 -0.00258 -0.00258 -0.00258 A6 -0.03118 0.00516 0.00516 0.00516 0.00516 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 0.15467 A2 -0.00533 0.15467 A3 0.01066 0.01066 0.13867 A4 -0.00533 -0.00533 0.01066 0.15467 A5 -0.00533 -0.00533 0.01066 -0.00533 0.15467 A6 0.01066 0.01066 -0.02133 0.01066 0.01066 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 0.13867 D1 0.00000 0.02153 D2 0.00000 0.00000 0.02153 D3 0.00000 0.00000 0.00000 0.02153 D4 0.00000 0.00000 0.00000 0.00000 0.02153 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02153 0.02153 0.08930 0.16000 Eigenvalues --- 0.16000 0.16000 0.36795 0.37230 0.37230 Eigenvalues --- 0.37230 0.71509 RFO step: Lambda=-2.11452288D-06 EMin= 2.15307138D-02 Quartic linear search produced a step of -0.05404. Iteration 1 RMS(Cart)= 0.00058879 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.57D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50680 0.00094 0.00014 0.00157 0.00171 2.50851 R2 2.04514 -0.00025 -0.00024 -0.00063 -0.00088 2.04426 R3 2.04514 -0.00025 -0.00024 -0.00063 -0.00088 2.04426 R4 2.04514 -0.00025 -0.00024 -0.00063 -0.00088 2.04426 R5 2.04514 -0.00025 -0.00024 -0.00063 -0.00088 2.04426 A1 2.15606 -0.00004 -0.00081 0.00003 -0.00078 2.15528 A2 2.15606 -0.00004 -0.00081 0.00003 -0.00078 2.15528 A3 1.97107 0.00008 0.00161 -0.00006 0.00156 1.97262 A4 2.15606 -0.00004 -0.00081 0.00003 -0.00078 2.15528 A5 2.15606 -0.00004 -0.00081 0.00003 -0.00078 2.15528 A6 1.97107 0.00008 0.00161 -0.00006 0.00156 1.97262 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000944 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.000901 0.001800 YES RMS Displacement 0.000589 0.001200 YES Predicted change in Energy=-1.431158D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.658939 4.345144 -3.964821 2 6 0 -2.322693 3.195559 -3.963873 3 1 0 -2.141793 5.313178 -3.965783 4 1 0 -3.402465 3.129763 -3.963983 5 1 0 -0.579166 4.410940 -3.964710 6 1 0 -1.839838 2.227525 -3.962910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327447 0.000000 3 H 1.081776 2.125332 0.000000 4 H 2.125332 1.081776 2.521230 0.000000 5 H 1.081776 2.125332 1.804394 3.100393 0.000000 6 H 2.125332 1.081776 3.100393 1.804394 2.521230 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2[C2(C.C),X(H4)] Deg. of freedom 4 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.663724 2 6 0 0.000000 0.000000 0.663724 3 1 0 0.000000 -0.902197 -1.260615 4 1 0 0.000000 -0.902197 1.260615 5 1 0 0.000000 0.902197 -1.260615 6 1 0 0.000000 0.902197 1.260615 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0172778 29.7648885 24.9442435 Standard basis: VSTO-6G (5D, 7F) There are 3 symmetry adapted cartesian basis functions of A symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 3 symmetry adapted cartesian basis functions of B2 symmetry. There are 3 symmetry adapted cartesian basis functions of B3 symmetry. There are 3 symmetry adapted basis functions of A symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 3 symmetry adapted basis functions of B2 symmetry. There are 3 symmetry adapted basis functions of B3 symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4962150355 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= 5.00D-01 NBF= 3 3 3 3 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 3 3 3 3 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\Ex1_ethene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B1) (B2) (A) (B3) (B3) Virtual (B2) (B2) (B1) (B1) (B3) (A) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884413. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 4 J= 1 Cut=1.00D-07 Err=5.55D-06 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.251113923080E-01 A.U. after 7 cycles NFock= 6 Conv=0.21D-08 -V/T= 1.0036 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 -0.000042309 -0.000073276 0.000000060 2 6 0.000042309 0.000073276 -0.000000060 3 1 0.000032153 -0.000050763 0.000000053 4 1 0.000060038 -0.000002467 0.000000010 5 1 -0.000060038 0.000002467 -0.000000013 6 1 -0.000032153 0.000050763 -0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073276 RMS 0.000039973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140381 RMS 0.000047755 Search for a local minimum. Step number 5 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 4 5 DE= -1.40D-06 DEPred=-1.43D-06 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 3.64D-03 DXNew= 8.3070D-01 1.0923D-02 Trust test= 9.76D-01 RLast= 3.64D-03 DXMaxT set to 4.94D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.79590 R2 0.04434 0.36365 R3 0.04434 -0.00866 0.36365 R4 0.04434 -0.00866 -0.00866 0.36365 R5 0.04434 -0.00866 -0.00866 -0.00866 0.36365 A1 0.01298 -0.00283 -0.00283 -0.00283 -0.00283 A2 0.01298 -0.00283 -0.00283 -0.00283 -0.00283 A3 -0.02595 0.00566 0.00566 0.00566 0.00566 A4 0.01298 -0.00283 -0.00283 -0.00283 -0.00283 A5 0.01298 -0.00283 -0.00283 -0.00283 -0.00283 A6 -0.02595 0.00566 0.00566 0.00566 0.00566 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 0.15471 A2 -0.00529 0.15471 A3 0.01058 0.01058 0.13883 A4 -0.00529 -0.00529 0.01058 0.15471 A5 -0.00529 -0.00529 0.01058 -0.00529 0.15471 A6 0.01058 0.01058 -0.02117 0.01058 0.01058 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 0.13883 D1 0.00000 0.02153 D2 0.00000 0.00000 0.02153 D3 0.00000 0.00000 0.00000 0.02153 D4 0.00000 0.00000 0.00000 0.00000 0.02153 ITU= 1 1 1 1 0 Eigenvalues --- 0.02153 0.02153 0.02153 0.09093 0.16000 Eigenvalues --- 0.16000 0.16000 0.32439 0.37230 0.37230 Eigenvalues --- 0.37230 0.81477 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.40057858D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97638 0.02362 Iteration 1 RMS(Cart)= 0.00010523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.22D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50851 -0.00014 -0.00004 -0.00011 -0.00015 2.50836 R2 2.04426 -0.00006 0.00002 -0.00017 -0.00015 2.04411 R3 2.04426 -0.00006 0.00002 -0.00017 -0.00015 2.04411 R4 2.04426 -0.00006 0.00002 -0.00017 -0.00015 2.04411 R5 2.04426 -0.00006 0.00002 -0.00017 -0.00015 2.04411 A1 2.15528 0.00000 0.00002 0.00003 0.00005 2.15533 A2 2.15528 0.00000 0.00002 0.00003 0.00005 2.15533 A3 1.97262 -0.00001 -0.00004 -0.00005 -0.00009 1.97253 A4 2.15528 0.00000 0.00002 0.00003 0.00005 2.15533 A5 2.15528 0.00000 0.00002 0.00003 0.00005 2.15533 A6 1.97262 -0.00001 -0.00004 -0.00005 -0.00009 1.97253 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.000196 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-3.000074D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3274 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0818 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0818 -DE/DX = -0.0001 ! ! R4 R(2,4) 1.0818 -DE/DX = -0.0001 ! ! R5 R(2,6) 1.0818 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 123.4885 -DE/DX = 0.0 ! ! A2 A(2,1,5) 123.4885 -DE/DX = 0.0 ! ! A3 A(3,1,5) 113.0229 -DE/DX = 0.0 ! ! A4 A(1,2,4) 123.4885 -DE/DX = 0.0 ! ! A5 A(1,2,6) 123.4885 -DE/DX = 0.0 ! ! A6 A(4,2,6) 113.0229 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -180.0 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) -180.0 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.658939 4.345144 -3.964821 2 6 0 -2.322693 3.195559 -3.963873 3 1 0 -2.141793 5.313178 -3.965783 4 1 0 -3.402465 3.129763 -3.963983 5 1 0 -0.579166 4.410940 -3.964710 6 1 0 -1.839838 2.227525 -3.962910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327447 0.000000 3 H 1.081776 2.125332 0.000000 4 H 2.125332 1.081776 2.521230 0.000000 5 H 1.081776 2.125332 1.804394 3.100393 0.000000 6 H 2.125332 1.081776 3.100393 1.804394 2.521230 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2[C2(C.C),X(H4)] Deg. of freedom 4 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.663724 2 6 0 0.000000 0.000000 0.663724 3 1 0 0.000000 -0.902197 -1.260615 4 1 0 0.000000 -0.902197 1.260615 5 1 0 0.000000 0.902197 -1.260615 6 1 0 0.000000 0.902197 1.260615 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0172778 29.7648885 24.9442435 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B1) (B2) (A) (B3) (B3) Virtual (B2) (B2) (B1) (B1) (B3) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.98708 -0.75691 -0.58857 -0.53147 -0.44263 Alpha occ. eigenvalues -- -0.39225 Alpha virt. eigenvalues -- 0.04255 0.20067 0.21093 0.23159 0.23858 Alpha virt. eigenvalues -- 0.23907 Molecular Orbital Coefficients: 1 2 3 4 5 (A)--O (B1)--O (B2)--O (A)--O (B3)--O Eigenvalues -- -0.98708 -0.75691 -0.58857 -0.53147 -0.44263 1 1 C 1S 0.60030 0.44486 0.00000 0.00199 0.00000 2 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 3 1PY 0.00000 0.00000 0.56013 0.00000 0.50516 4 1PZ 0.18419 -0.32484 0.00000 0.61365 0.00000 5 2 C 1S 0.60030 -0.44486 0.00000 0.00199 0.00000 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.56013 0.00000 -0.50516 8 1PZ -0.18419 -0.32484 0.00000 -0.61365 0.00000 9 3 H 1S 0.22990 0.31351 -0.30517 -0.24842 -0.34987 10 4 H 1S 0.22990 -0.31351 -0.30517 -0.24842 0.34987 11 5 H 1S 0.22990 0.31351 0.30517 -0.24842 0.34987 12 6 H 1S 0.22990 -0.31351 0.30517 -0.24842 -0.34987 6 7 8 9 10 (B3)--O (B2)--V (B2)--V (B1)--V (B1)--V Eigenvalues -- -0.39225 0.04255 0.20067 0.21093 0.23159 1 1 C 1S 0.00000 0.00000 0.00000 0.05935 0.54642 2 1PX 0.70711 0.70711 0.00000 0.00000 0.00000 3 1PY 0.00000 0.00000 0.43157 0.00000 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.59545 0.19979 5 2 C 1S 0.00000 0.00000 0.00000 -0.05935 -0.54642 6 1PX 0.70711 -0.70711 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.43157 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.59545 0.19979 9 3 H 1S 0.00000 0.00000 0.39607 0.26638 -0.28417 10 4 H 1S 0.00000 0.00000 0.39607 -0.26638 0.28417 11 5 H 1S 0.00000 0.00000 -0.39607 0.26638 -0.28417 12 6 H 1S 0.00000 0.00000 -0.39607 -0.26638 0.28417 11 12 (B3)--V (A)--V Eigenvalues -- 0.23858 0.23907 1 1 C 1S 0.00000 0.37367 2 1PX 0.00000 0.00000 3 1PY 0.49479 0.00000 4 1PZ 0.00000 -0.29918 5 2 C 1S 0.00000 0.37367 6 1PX 0.00000 0.00000 7 1PY -0.49479 0.00000 8 1PZ 0.00000 0.29918 9 3 H 1S 0.35720 -0.36801 10 4 H 1S -0.35720 -0.36801 11 5 H 1S -0.35720 -0.36801 12 6 H 1S 0.35720 -0.36801 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11654 2 1PX 0.00000 1.00000 3 1PY 0.00000 0.00000 1.13786 4 1PZ -0.06543 0.00000 0.00000 1.03203 5 2 C 1S 0.32494 0.00000 0.00000 0.51261 1.11654 6 1PX 0.00000 1.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.11712 0.00000 0.00000 8 1PZ -0.51261 0.00000 0.00000 -0.60994 0.06543 9 3 H 1S 0.55397 0.00000 -0.69534 -0.42388 -0.00391 10 4 H 1S -0.00391 0.00000 0.01161 -0.01652 0.55397 11 5 H 1S 0.55397 0.00000 0.69534 -0.42388 -0.00391 12 6 H 1S -0.00391 0.00000 -0.01161 -0.01652 0.55397 6 7 8 9 10 6 1PX 1.00000 7 1PY 0.00000 1.13786 8 1PZ 0.00000 0.00000 1.03203 9 3 H 1S 0.00000 0.01161 0.01652 0.85679 10 4 H 1S 0.00000 -0.69534 0.42388 -0.02600 0.85679 11 5 H 1S 0.00000 -0.01161 0.01652 -0.00536 0.09112 12 6 H 1S 0.00000 0.69534 0.42388 0.09112 -0.00536 11 12 11 5 H 1S 0.85679 12 6 H 1S -0.02600 0.85679 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11654 2 1PX 0.00000 1.00000 3 1PY 0.00000 0.00000 1.13786 4 1PZ 0.00000 0.00000 0.00000 1.03203 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11654 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.00000 7 1PY 0.00000 1.13786 8 1PZ 0.00000 0.00000 1.03203 9 3 H 1S 0.00000 0.00000 0.00000 0.85679 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85679 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 11 5 H 1S 0.85679 12 6 H 1S 0.00000 0.85679 Gross orbital populations: 1 1 1 C 1S 1.11654 2 1PX 1.00000 3 1PY 1.13786 4 1PZ 1.03203 5 2 C 1S 1.11654 6 1PX 1.00000 7 1PY 1.13786 8 1PZ 1.03203 9 3 H 1S 0.85679 10 4 H 1S 0.85679 11 5 H 1S 0.85679 12 6 H 1S 0.85679 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286429 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.286429 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856785 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856785 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856785 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856785 Mulliken charges: 1 1 C -0.286429 2 C -0.286429 3 H 0.143215 4 H 0.143215 5 H 0.143215 6 H 0.143215 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.749621503553D+01 E-N=-4.055938888847D+01 KE=-6.985003996856D+00 Symmetry A KE=-2.829612874212D+00 Symmetry B1 KE=-1.490824073475D+00 Symmetry B2 KE=-1.096022267570D+00 Symmetry B3 KE=-1.568544781598D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -0.987080 -0.958141 2 (B1)--O -0.756914 -0.745412 3 (B2)--O -0.588566 -0.548011 4 (A)--O -0.531467 -0.456666 5 (B3)--O -0.442633 -0.437498 6 (B3)--O -0.392247 -0.346774 7 (B2)--V 0.042546 -0.210574 8 (B2)--V 0.200670 -0.204057 9 (B1)--V 0.210926 -0.127153 10 (B1)--V 0.231588 -0.190912 11 (B3)--V 0.238577 -0.160124 12 (A)--V 0.239074 -0.189504 Total kinetic energy from orbitals=-6.985003996856D+00 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|C2H4|TYY15|20-Feb-2018|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfp rint||Title Card Required||0,1|C,-1.6589385323,4.3451438284,-3.9648206 973|C,-2.3226925064,3.1955589891,-3.9638730214|H,-2.1417926143,5.31317 75968,-3.9657834705|H,-3.4024652748,3.1297629063,-3.9639834875|H,-0.57 9165764,4.4109399112,-3.9647101758|H,-1.8398384245,2.2275252207,-3.962 9103037||Version=EM64W-G09RevD.01|State=1-A|HF=0.0251114|RMSD=2.147e-0 09|RMSF=3.997e-005|Dipole=0.,0.,0.|PG=D02 [C2(C1.C1),X(H4)]||@ A people that values its privileges above its principles soon loses both. -- Dwight D. Eisenhower Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 10:53:53 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: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\Ex1_ethene_opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.6589385323,4.3451438284,-3.9648206973 C,0,-2.3226925064,3.1955589891,-3.9638730214 H,0,-2.1417926143,5.3131775968,-3.9657834705 H,0,-3.4024652748,3.1297629063,-3.9639834875 H,0,-0.579165764,4.4109399112,-3.9647101758 H,0,-1.8398384245,2.2275252207,-3.9629103037 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) 1.0818 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0818 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0818 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0818 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.4885 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 123.4885 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 113.0229 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 123.4885 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 123.4885 calculate D2E/DX2 analytically ! ! A6 A(4,2,6) 113.0229 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 180.0 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.658939 4.345144 -3.964821 2 6 0 -2.322693 3.195559 -3.963873 3 1 0 -2.141793 5.313178 -3.965783 4 1 0 -3.402465 3.129763 -3.963983 5 1 0 -0.579166 4.410940 -3.964710 6 1 0 -1.839838 2.227525 -3.962910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327447 0.000000 3 H 1.081776 2.125332 0.000000 4 H 2.125332 1.081776 2.521230 0.000000 5 H 1.081776 2.125332 1.804394 3.100393 0.000000 6 H 2.125332 1.081776 3.100393 1.804394 2.521230 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2[C2(C.C),X(H4)] Deg. of freedom 4 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.663724 2 6 0 0.000000 0.000000 0.663724 3 1 0 0.000000 -0.902197 -1.260615 4 1 0 0.000000 -0.902197 1.260615 5 1 0 0.000000 0.902197 -1.260615 6 1 0 0.000000 0.902197 1.260615 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0172778 29.7648885 24.9442435 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 0.000000000000 -1.254255643423 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.000000000000 0.000000000000 1.254255643423 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 0.000000052451 -1.704904975417 -2.382216695721 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -0.000000052451 -1.704904975417 2.382216695721 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -0.000000052451 1.704904975417 -2.382216695721 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 0.000000052451 1.704904975417 2.382216695721 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 3 symmetry adapted cartesian basis functions of A symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 3 symmetry adapted cartesian basis functions of B2 symmetry. There are 3 symmetry adapted cartesian basis functions of B3 symmetry. There are 3 symmetry adapted basis functions of A symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 3 symmetry adapted basis functions of B2 symmetry. There are 3 symmetry adapted basis functions of B3 symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4962150355 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= 5.00D-01 NBF= 3 3 3 3 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 3 3 3 3 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\Ex1_ethene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B1) (B2) (A) (B3) (B3) Virtual (B2) (B2) (B1) (B1) (B3) (A) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884413. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.251113923080E-01 A.U. after 2 cycles NFock= 1 Conv=0.76D-10 -V/T= 1.0036 Range of M.O.s used for correlation: 1 12 NBasis= 12 NAE= 6 NBE= 6 NFC= 0 NFV= 0 NROrb= 12 NOA= 6 NOB= 6 NVA= 6 NVB= 6 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=867471. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. LinEq1: Iter= 0 NonCon= 9 RMS=5.41D-01 Max=2.88D+00 NDo= 9 AX will form 9 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 9 RMS=4.94D-02 Max=1.77D-01 NDo= 9 LinEq1: Iter= 2 NonCon= 8 RMS=8.34D-03 Max=2.84D-02 NDo= 9 LinEq1: Iter= 3 NonCon= 8 RMS=7.37D-04 Max=4.25D-03 NDo= 9 LinEq1: Iter= 4 NonCon= 8 RMS=4.47D-05 Max=2.01D-04 NDo= 9 LinEq1: Iter= 5 NonCon= 7 RMS=5.17D-06 Max=2.23D-05 NDo= 9 LinEq1: Iter= 6 NonCon= 4 RMS=1.86D-07 Max=9.52D-07 NDo= 9 LinEq1: Iter= 7 NonCon= 0 RMS=2.05D-09 Max=7.71D-09 NDo= 9 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) (B1) (B2) (A) (B3) (B3) Virtual (B2) (B2) (B1) (B1) (B3) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.98708 -0.75691 -0.58857 -0.53147 -0.44263 Alpha occ. eigenvalues -- -0.39225 Alpha virt. eigenvalues -- 0.04255 0.20067 0.21093 0.23159 0.23858 Alpha virt. eigenvalues -- 0.23907 Molecular Orbital Coefficients: 1 2 3 4 5 (A)--O (B1)--O (B2)--O (A)--O (B3)--O Eigenvalues -- -0.98708 -0.75691 -0.58857 -0.53147 -0.44263 1 1 C 1S 0.60030 0.44486 0.00000 0.00199 0.00000 2 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 3 1PY 0.00000 0.00000 0.56013 0.00000 0.50516 4 1PZ 0.18419 -0.32484 0.00000 0.61365 0.00000 5 2 C 1S 0.60030 -0.44486 0.00000 0.00199 0.00000 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.56013 0.00000 -0.50516 8 1PZ -0.18419 -0.32484 0.00000 -0.61365 0.00000 9 3 H 1S 0.22990 0.31351 -0.30517 -0.24842 -0.34987 10 4 H 1S 0.22990 -0.31351 -0.30517 -0.24842 0.34987 11 5 H 1S 0.22990 0.31351 0.30517 -0.24842 0.34987 12 6 H 1S 0.22990 -0.31351 0.30517 -0.24842 -0.34987 6 7 8 9 10 (B3)--O (B2)--V (B2)--V (B1)--V (B1)--V Eigenvalues -- -0.39225 0.04255 0.20067 0.21093 0.23159 1 1 C 1S 0.00000 0.00000 0.00000 0.05935 0.54642 2 1PX 0.70711 0.70711 0.00000 0.00000 0.00000 3 1PY 0.00000 0.00000 0.43157 0.00000 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.59545 0.19979 5 2 C 1S 0.00000 0.00000 0.00000 -0.05935 -0.54642 6 1PX 0.70711 -0.70711 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.43157 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.59545 0.19979 9 3 H 1S 0.00000 0.00000 0.39607 0.26638 -0.28417 10 4 H 1S 0.00000 0.00000 0.39607 -0.26638 0.28417 11 5 H 1S 0.00000 0.00000 -0.39607 0.26638 -0.28417 12 6 H 1S 0.00000 0.00000 -0.39607 -0.26638 0.28417 11 12 (B3)--V (A)--V Eigenvalues -- 0.23858 0.23907 1 1 C 1S 0.00000 0.37367 2 1PX 0.00000 0.00000 3 1PY 0.49479 0.00000 4 1PZ 0.00000 -0.29918 5 2 C 1S 0.00000 0.37367 6 1PX 0.00000 0.00000 7 1PY -0.49479 0.00000 8 1PZ 0.00000 0.29918 9 3 H 1S 0.35720 -0.36801 10 4 H 1S -0.35720 -0.36801 11 5 H 1S -0.35720 -0.36801 12 6 H 1S 0.35720 -0.36801 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11654 2 1PX 0.00000 1.00000 3 1PY 0.00000 0.00000 1.13786 4 1PZ -0.06543 0.00000 0.00000 1.03203 5 2 C 1S 0.32494 0.00000 0.00000 0.51261 1.11654 6 1PX 0.00000 1.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.11712 0.00000 0.00000 8 1PZ -0.51261 0.00000 0.00000 -0.60994 0.06543 9 3 H 1S 0.55397 0.00000 -0.69534 -0.42388 -0.00391 10 4 H 1S -0.00391 0.00000 0.01161 -0.01652 0.55397 11 5 H 1S 0.55397 0.00000 0.69534 -0.42388 -0.00391 12 6 H 1S -0.00391 0.00000 -0.01161 -0.01652 0.55397 6 7 8 9 10 6 1PX 1.00000 7 1PY 0.00000 1.13786 8 1PZ 0.00000 0.00000 1.03203 9 3 H 1S 0.00000 0.01161 0.01652 0.85679 10 4 H 1S 0.00000 -0.69534 0.42388 -0.02600 0.85679 11 5 H 1S 0.00000 -0.01161 0.01652 -0.00536 0.09112 12 6 H 1S 0.00000 0.69534 0.42388 0.09112 -0.00536 11 12 11 5 H 1S 0.85679 12 6 H 1S -0.02600 0.85679 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11654 2 1PX 0.00000 1.00000 3 1PY 0.00000 0.00000 1.13786 4 1PZ 0.00000 0.00000 0.00000 1.03203 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11654 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.00000 7 1PY 0.00000 1.13786 8 1PZ 0.00000 0.00000 1.03203 9 3 H 1S 0.00000 0.00000 0.00000 0.85679 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85679 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 11 5 H 1S 0.85679 12 6 H 1S 0.00000 0.85679 Gross orbital populations: 1 1 1 C 1S 1.11654 2 1PX 1.00000 3 1PY 1.13786 4 1PZ 1.03203 5 2 C 1S 1.11654 6 1PX 1.00000 7 1PY 1.13786 8 1PZ 1.03203 9 3 H 1S 0.85679 10 4 H 1S 0.85679 11 5 H 1S 0.85679 12 6 H 1S 0.85679 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286429 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.286429 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856785 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856785 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856785 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856785 Mulliken charges: 1 1 C -0.286429 2 C -0.286429 3 H 0.143215 4 H 0.143215 5 H 0.143215 6 H 0.143215 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 -0.339228 2 C -0.339228 3 H 0.169614 4 H 0.169614 5 H 0.169614 6 H 0.169614 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.749621503553D+01 E-N=-4.055938888850D+01 KE=-6.985003996808D+00 Symmetry A KE=-2.829612874174D+00 Symmetry B1 KE=-1.490824073463D+00 Symmetry B2 KE=-1.096022267619D+00 Symmetry B3 KE=-1.568544781552D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -0.987080 -0.958141 2 (B1)--O -0.756914 -0.745412 3 (B2)--O -0.588566 -0.548011 4 (A)--O -0.531467 -0.456666 5 (B3)--O -0.442633 -0.437498 6 (B3)--O -0.392247 -0.346774 7 (B2)--V 0.042546 -0.210574 8 (B2)--V 0.200670 -0.204057 9 (B1)--V 0.210926 -0.127153 10 (B1)--V 0.231588 -0.190912 11 (B3)--V 0.238577 -0.160124 12 (A)--V 0.239074 -0.189504 Total kinetic energy from orbitals=-6.985003996808D+00 Exact polarizability: 3.424 0.000 11.802 0.000 0.000 28.985 Approx polarizability: 2.129 0.000 7.623 0.000 0.000 20.774 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 --- -0.0004 -0.0001 -0.0001 14.5197 17.5087 28.6365 Low frequencies --- 838.0356 869.2699 1049.0013 Diagonal vibrational polarizability: 3.3569663 1.2551782 0.8706544 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 B2 A B2 Frequencies -- 838.0356 869.2699 1049.0013 Red. masses -- 1.0540 1.0078 1.5401 Frc consts -- 0.4361 0.4487 0.9985 IR Inten -- 22.5127 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 0.00 0.00 0.16 0.00 0.00 2 6 0.00 -0.05 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 3 1 0.00 0.27 -0.42 0.50 0.00 0.00 -0.49 0.00 0.00 4 1 0.00 0.27 0.42 -0.50 0.00 0.00 0.49 0.00 0.00 5 1 0.00 0.27 0.42 -0.50 0.00 0.00 -0.49 0.00 0.00 6 1 0.00 0.27 -0.42 0.50 0.00 0.00 0.49 0.00 0.00 4 5 6 B3 B3 A Frequencies -- 1068.0561 1131.5088 1323.8246 Red. masses -- 1.1607 1.5964 1.0103 Frc consts -- 0.7801 1.2042 1.0432 IR Inten -- 142.2991 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.00 0.00 0.16 0.00 0.00 0.00 0.01 2 6 0.08 0.00 0.00 0.00 -0.16 0.00 0.00 0.00 -0.01 3 1 -0.50 0.00 0.00 0.00 -0.19 0.45 0.00 -0.27 0.42 4 1 -0.50 0.00 0.00 0.00 0.19 0.45 0.00 -0.27 -0.42 5 1 -0.50 0.00 0.00 0.00 -0.19 -0.45 0.00 0.27 0.42 6 1 -0.50 0.00 0.00 0.00 0.19 -0.45 0.00 0.27 -0.42 7 8 9 B1 A B3 Frequencies -- 1333.8136 1777.3101 2708.7232 Red. masses -- 1.1038 7.6136 1.0829 Frc consts -- 1.1570 14.1699 4.6812 IR Inten -- 26.2364 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 0.55 0.00 -0.06 0.00 2 6 0.00 0.00 0.07 0.00 0.00 -0.55 0.00 0.06 0.00 3 1 0.00 0.31 -0.39 0.00 0.30 0.11 0.00 0.40 0.30 4 1 0.00 -0.31 -0.39 0.00 0.30 -0.11 0.00 -0.40 0.30 5 1 0.00 -0.31 -0.39 0.00 -0.30 0.11 0.00 0.40 -0.30 6 1 0.00 0.31 -0.39 0.00 -0.30 -0.11 0.00 -0.40 -0.30 10 11 12 B2 A B1 Frequencies -- 2742.6399 2783.3309 2788.2551 Red. masses -- 1.1050 1.0564 1.0551 Frc consts -- 4.8972 4.8216 4.8329 IR Inten -- 109.7164 0.0000 136.8716 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 0.00 -0.05 0.00 0.00 0.05 2 6 0.00 0.07 0.00 0.00 0.00 0.05 0.00 0.00 0.05 3 1 0.00 -0.40 -0.30 0.00 0.42 0.27 0.00 -0.42 -0.28 4 1 0.00 -0.40 0.30 0.00 0.42 -0.27 0.00 0.42 -0.28 5 1 0.00 -0.40 0.30 0.00 -0.42 0.27 0.00 0.42 -0.28 6 1 0.00 -0.40 -0.30 0.00 -0.42 -0.27 0.00 -0.42 -0.28 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 28.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 11.71778 60.63323 72.35101 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 4. Rotational temperatures (Kelvin) 7.39165 1.42849 1.19713 Rotational constants (GHZ): 154.01728 29.76489 24.94424 Zero-point vibrational energy 122101.5 (Joules/Mol) 29.18295 (Kcal/Mol) Vibrational temperatures: 1205.74 1250.68 1509.28 1536.69 1627.99 (Kelvin) 1904.69 1919.06 2557.15 3897.24 3946.04 4004.59 4011.67 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= 0.025643 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= 0.050755 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.105 8.283 52.344 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 15.826 Vibrational 29.328 2.322 0.591 Q Log10(Q) Ln(Q) Total Bot 0.160286D-11 -11.795105 -27.159233 Total V=0 0.394565D+10 9.596119 22.095880 Vib (Bot) 0.428241D-21 -21.368312 -49.202357 Vib (V=0) 0.105417D+01 0.022912 0.052756 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.641633D+03 2.807287 6.464017 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042309 -0.000073276 0.000000060 2 6 0.000042309 0.000073276 -0.000000060 3 1 0.000032153 -0.000050763 0.000000053 4 1 0.000060038 -0.000002467 0.000000010 5 1 -0.000060038 0.000002467 -0.000000013 6 1 -0.000032153 0.000050763 -0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073276 RMS 0.000039973 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000140381 RMS 0.000047755 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 0.78739 R2 0.03150 0.27144 R3 0.03150 0.01307 0.27144 R4 0.03150 0.00098 0.00117 0.27144 R5 0.03150 0.00117 0.00098 0.01307 0.27144 A1 0.01656 0.01855 -0.02069 -0.00143 0.00207 A2 0.01656 -0.02069 0.01855 0.00207 -0.00143 A3 -0.03311 0.00214 0.00214 -0.00064 -0.00064 A4 0.01656 -0.00143 0.00207 0.01855 -0.02069 A5 0.01656 0.00207 -0.00143 -0.02069 0.01855 A6 -0.03311 -0.00064 -0.00064 0.00214 0.00214 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.07325 A2 -0.04353 0.07325 A3 -0.02972 -0.02972 0.05944 A4 -0.00204 0.00342 -0.00138 0.07325 A5 0.00342 -0.00204 -0.00138 -0.04353 0.07325 A6 -0.00138 -0.00138 0.00276 -0.02972 -0.02972 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.05944 D1 0.00000 0.02421 D2 0.00000 0.00523 0.03228 D3 0.00000 0.00523 -0.02182 0.03228 D4 0.00000 -0.01375 0.00523 0.00523 0.02421 ITU= 0 Eigenvalues --- 0.02092 0.03795 0.05410 0.08491 0.08829 Eigenvalues --- 0.10309 0.10996 0.26642 0.27086 0.27934 Eigenvalues --- 0.28247 0.79973 Angle between quadratic step and forces= 35.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013107 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.16D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50851 -0.00014 0.00000 -0.00017 -0.00017 2.50835 R2 2.04426 -0.00006 0.00000 -0.00019 -0.00019 2.04407 R3 2.04426 -0.00006 0.00000 -0.00019 -0.00019 2.04407 R4 2.04426 -0.00006 0.00000 -0.00019 -0.00019 2.04407 R5 2.04426 -0.00006 0.00000 -0.00019 -0.00019 2.04407 A1 2.15528 0.00000 0.00000 0.00007 0.00007 2.15535 A2 2.15528 0.00000 0.00000 0.00007 0.00007 2.15535 A3 1.97262 -0.00001 0.00000 -0.00014 -0.00014 1.97248 A4 2.15528 0.00000 0.00000 0.00007 0.00007 2.15535 A5 2.15528 0.00000 0.00000 0.00007 0.00007 2.15535 A6 1.97262 -0.00001 0.00000 -0.00014 -0.00014 1.97248 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.000239 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-3.603993D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3274 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0818 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0818 -DE/DX = -0.0001 ! ! R4 R(2,4) 1.0818 -DE/DX = -0.0001 ! ! R5 R(2,6) 1.0818 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 123.4885 -DE/DX = 0.0 ! ! A2 A(2,1,5) 123.4885 -DE/DX = 0.0 ! ! A3 A(3,1,5) 113.0229 -DE/DX = 0.0 ! ! A4 A(1,2,4) 123.4885 -DE/DX = 0.0 ! ! A5 A(1,2,6) 123.4885 -DE/DX = 0.0 ! ! A6 A(4,2,6) 113.0229 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 180.0 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) 180.0 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RPM6|ZDO|C2H4|TYY15|20-Feb-2018|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.6589385323,4.3451438284,-3.9648206973|C,-2.322 6925064,3.1955589891,-3.9638730214|H,-2.1417926143,5.3131775968,-3.965 7834705|H,-3.4024652748,3.1297629063,-3.9639834875|H,-0.579165764,4.41 09399112,-3.9647101758|H,-1.8398384245,2.2275252207,-3.9629103037||Ver sion=EM64W-G09RevD.01|State=1-A|HF=0.0251114|RMSD=7.623e-011|RMSF=3.99 7e-005|ZeroPoint=0.046506|Thermal=0.0495695|Dipole=0.,0.,0.|DipoleDeri v=-0.3336997,0.0039936,-0.0000003,0.0039936,-0.3290888,-0.000023,-0.00 00003,-0.000023,-0.3548967,-0.3336997,0.0039936,-0.0000003,0.0039936,- 0.3290888,-0.000023,-0.0000003,-0.000023,-0.3548967,0.106434,-0.071871 ,0.0000546,-0.0018767,0.22496,-0.0000438,-0.0000095,-0.0000549,0.17744 84,0.2272657,0.0678769,-0.0000543,-0.0021174,0.1041284,0.0000668,0.000 0098,0.0000779,0.1774483,0.2272657,0.0678769,-0.0000543,-0.0021174,0.1 041284,0.0000668,0.0000098,0.0000779,0.1774483,0.106434,-0.071871,0.00 00546,-0.0018767,0.22496,-0.0000438,-0.0000095,-0.0000549,0.1774484|Po lar=16.0982587,7.4404843,24.688724,-0.0048089,-0.0182947,3.4241152|Hyp erPolar=0.,0.,0.,0.,0.0000003,0.0000002,-0.0000003,0.,0.,0.|PG=D02 [C2 (C1.C1),X(H4)]|NImag=0||0.53434665,0.20727777,0.77366065,-0.00012610,- 0.00055520,0.13153774,-0.21460191,-0.24791246,0.00020209,0.53434665,-0 .24791246,-0.50083130,0.00036717,0.20727777,0.77366065,0.00020209,0.00 036717,-0.05703631,-0.00012611,-0.00055519,0.13153774,-0.07547156,0.07 861245,-0.00007705,0.00809896,-0.01146696,0.00001080,0.08450809,0.0755 0494,-0.18465546,0.00014125,0.00478075,-0.04425896,0.00004695,-0.08521 532,0.23294011,-0.00007420,0.00014174,-0.04343778,-0.00000408,0.000044 38,0.00618701,0.00008775,-0.00020566,0.02306043,-0.02827687,-0.0162182 7,0.00000940,-0.22409533,-0.01029251,-0.00001914,0.00083875,-0.0007002 0,0.00000147,0.26963322,-0.03246599,-0.00788316,0.00000775,-0.00718501 ,-0.03603183,-0.00000792,-0.00086896,-0.00006710,-0.00000412,0.0216536 2,0.04781516,0.00002428,0.00001032,0.00618705,-0.00002198,-0.00000841, -0.04343763,0.00000163,-0.00000410,-0.00441932,0.00001916,-0.00001924, 0.02306025,-0.22409533,-0.01029251,-0.00001915,-0.02827687,-0.01621827 ,0.00000940,-0.01708362,0.00681138,-0.00001030,-0.00101610,-0.00125399 ,-0.00000059,0.26963322,-0.00718501,-0.03603183,-0.00000792,-0.0324659 9,-0.00788316,0.00000775,0.02012034,-0.00153647,0.00001250,-0.00125399 ,-0.00229659,0.00001104,0.02165362,0.04781516,-0.00002199,-0.00000841, -0.04343763,0.00002428,0.00001032,0.00618705,-0.00002249,0.00001039,0. 00863485,-0.00000059,0.00001104,0.00997476,0.00001917,-0.00001924,0.02 306025,0.00809896,-0.01146696,0.00001080,-0.07547156,0.07861245,-0.000 07705,-0.00089061,-0.00118155,-0.00000064,-0.01708362,0.02012034,-0.00 002249,0.00083875,-0.00086896,0.00000163,0.08450809,0.00478075,-0.0442 5896,0.00004695,0.07550494,-0.18465546,0.00014124,-0.00118155,-0.00242 208,0.00001116,0.00681138,-0.00153647,0.00001039,-0.00070020,-0.000067 10,-0.00000410,-0.08521532,0.23294011,-0.00000407,0.00004438,0.0061870 1,-0.00007420,0.00014173,-0.04343778,-0.00000064,0.00001116,0.00997476 ,-0.00001030,0.00001249,0.00863485,0.00000147,-0.00000412,-0.00441932, 0.00008774,-0.00020565,0.02306043||0.00004231,0.00007328,-0.00000006,- 0.00004231,-0.00007328,0.00000006,-0.00003215,0.00005076,-0.00000005,- 0.00006004,0.00000247,-0.00000001,0.00006004,-0.00000247,0.00000001,0. 00003215,-0.00005076,0.00000005|||@ There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 10:53:57 2018.