Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10484. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\exercise1\ETHYLENE-NEW -MO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 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 -5.18571 1.17143 0. C -3.78571 1.22857 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4012 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.185715 1.171429 0.000000 2 6 0 -3.785714 1.228571 0.000000 --------------------------------------------------------------------- Stoichiometry C2 Framework group D*H[C*(C.C)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 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 0.000000 0.700583 2 6 0 0.000000 0.000000 -0.700583 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.9029264 42.9029264 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 0.000000000000 1.323909772358 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 -1.323909772358 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 There are 2 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 2 symmetry adapted cartesian basis functions of B1U symmetry. There are 1 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 2 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 2 symmetry adapted basis functions of B1U symmetry. There are 1 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 8 basis functions, 48 primitive gaussians, 8 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 14.0456388163 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= 8 RedAO= T EigKep= 1.41D+00 NBF= 2 0 1 1 0 2 1 1 NBsUse= 8 1.00D-06 EigRej= -1.00D+00 NBFU= 2 0 1 1 0 2 1 1 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (SGG) (SGU) (PIU) (PIU) Virtual (SGG) (PIG) (PIG) (SGU) The electronic state of the initial guess is 1-SGG. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=881359. 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=6 I1= 1 I= 5 J= 1 Cut=1.00D-07 Err=1.06D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.385350086240 A.U. after 7 cycles NFock= 6 Conv=0.21D-09 -V/T= 1.1017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (PIU) (PIU) Virtual (SGG) (PIG) (PIG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -0.85981 -0.48602 -0.36769 -0.36769 Alpha virt. eigenvalues -- -0.08719 0.03916 0.03916 0.17928 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (PIU)--O (PIU)--O (SGG)--V Eigenvalues -- -0.85981 -0.48602 -0.36769 -0.36769 -0.08719 1 1 C 1S 0.63879 0.61459 0.00000 0.00000 0.30322 2 1PX 0.00000 0.00000 0.69183 -0.14618 0.00000 3 1PY 0.00000 0.00000 0.14618 0.69183 0.00000 4 1PZ -0.30322 0.34969 0.00000 0.00000 0.63879 5 2 C 1S 0.63879 -0.61459 0.00000 0.00000 0.30322 6 1PX 0.00000 0.00000 0.69183 -0.14618 0.00000 7 1PY 0.00000 0.00000 0.14618 0.69183 0.00000 8 1PZ 0.30322 0.34969 0.00000 0.00000 -0.63879 6 7 8 (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- 0.03916 0.03916 0.17928 1 1 C 1S 0.00000 0.00000 -0.34969 2 1PX 0.66636 0.23657 0.00000 3 1PY -0.23657 0.66636 0.00000 4 1PZ 0.00000 0.00000 0.61459 5 2 C 1S 0.00000 0.00000 0.34969 6 1PX -0.66636 -0.23657 0.00000 7 1PY 0.23657 -0.66636 0.00000 8 1PZ 0.00000 0.00000 0.61459 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.57155 2 1PX 0.00000 1.00000 3 1PY 0.00000 0.00000 1.00000 4 1PZ 0.04244 0.00000 0.00000 0.42845 5 2 C 1S 0.06068 0.00000 0.00000 -0.81722 1.57155 6 1PX 0.00000 1.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 1.00000 0.00000 0.00000 8 1PZ 0.81722 0.00000 0.00000 0.06068 -0.04244 6 7 8 6 1PX 1.00000 7 1PY 0.00000 1.00000 8 1PZ 0.00000 0.00000 0.42845 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.57155 2 1PX 0.00000 1.00000 3 1PY 0.00000 0.00000 1.00000 4 1PZ 0.00000 0.00000 0.00000 0.42845 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.57155 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 6 7 8 6 1PX 1.00000 7 1PY 0.00000 1.00000 8 1PZ 0.00000 0.00000 0.42845 Gross orbital populations: 1 1 1 C 1S 1.57155 2 1PX 1.00000 3 1PY 1.00000 4 1PZ 0.42845 5 2 C 1S 1.57155 6 1PX 1.00000 7 1PY 1.00000 8 1PZ 0.42845 Condensed to atoms (all electrons): 1 2 1 C 4.000000 0.000000 2 C 0.000000 4.000000 Mulliken charges: 1 1 C 0.000000 2 C 0.000000 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= 1.404563881627D+01 E-N=-1.936849465805D+01 KE=-3.789658049877D+00 Symmetry AG KE=-1.508211739551D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 1.630081049908D-17 Symmetry B3G KE=-1.630081049908D-17 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE=-9.731162439952D-01 Symmetry B2U KE=-6.541650331650D-01 Symmetry B3U KE=-6.541650331650D-01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -0.859810 -0.754106 2 (SGU)--O -0.486015 -0.486558 3 (PIU)--O -0.367693 -0.327083 4 (PIU)--O -0.367693 -0.327083 5 (SGG)--V -0.087189 -0.298771 6 (PIG)--V 0.039159 -0.207641 7 (PIG)--V 0.039159 -0.207641 8 (SGU)--V 0.179276 -0.101839 Total kinetic energy from orbitals=-3.789658049877D+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 0.303637517 0.012393368 0.000000000 2 6 -0.303637517 -0.012393368 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.303637517 RMS 0.175451168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.303890338 RMS 0.303890338 Search for a local minimum. Step number 1 out of a maximum of 20 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 R1 0.45428 ITU= 0 Eigenvalues --- 0.45428 RFO step: Lambda=-1.52256996D-01 EMin= 4.54278927D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.599 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.10000000 Iteration 2 RMS(Cart)= 0.07071068 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64782 -0.30389 0.00000 -0.30000 -0.30000 2.34782 Item Value Threshold Converged? Maximum Force 0.303890 0.000450 NO RMS Force 0.303890 0.000300 NO Maximum Displacement 0.149875 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-7.072455D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.106404 1.174666 0.000000 2 6 0 -3.865025 1.225334 0.000000 --------------------------------------------------------------------- Stoichiometry C2 Framework group D*H[C*(C.C)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 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 0.000000 0.621206 2 6 0 0.000000 0.000000 -0.621206 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 54.5675250 54.5675250 Standard basis: VSTO-6G (5D, 7F) There are 2 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 2 symmetry adapted cartesian basis functions of B1U symmetry. There are 1 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 2 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 2 symmetry adapted basis functions of B1U symmetry. There are 1 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 8 basis functions, 48 primitive gaussians, 8 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 14.5514493431 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= 8 RedAO= T EigKep= 1.41D+00 NBF= 2 0 1 1 0 2 1 1 NBsUse= 8 1.00D-06 EigRej= -1.00D+00 NBFU= 2 0 1 1 0 2 1 1 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\exercise1\ETHYLENE-NEW-MO.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 (SGG) (SGU) (PIU) (PIU) Virtual (SGG) (PIG) (PIG) (SGU) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=881359. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RPM6) = 0.308708458759 A.U. after 7 cycles NFock= 6 Conv=0.36D-11 -V/T= 1.0778 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 0.175636739 0.007168847 0.000000000 2 6 -0.175636739 -0.007168847 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.175636739 RMS 0.101488352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.175782981 RMS 0.175782981 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.66D-02 DEPred=-7.07D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.08D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.42702 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.42702 RFO step: Lambda= 0.00000000D+00 EMin= 4.27024520D-01 Quartic linear search produced a step of 0.55960. Iteration 1 RMS(Cart)= 0.11870932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.78D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34782 -0.17578 -0.16788 0.00000 -0.16788 2.17994 Item Value Threshold Converged? Maximum Force 0.175783 0.000450 NO RMS Force 0.175783 0.000300 NO Maximum Displacement 0.083870 0.001800 NO RMS Displacement 0.118709 0.001200 NO Predicted change in Energy=-2.349292D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.062022 1.176477 0.000000 2 6 0 -3.909407 1.223523 0.000000 --------------------------------------------------------------------- Stoichiometry C2 Framework group D*H[C*(C.C)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 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 0.000000 0.576787 2 6 0 0.000000 0.000000 -0.576787 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 63.2958030 63.2958030 Standard basis: VSTO-6G (5D, 7F) There are 2 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 2 symmetry adapted cartesian basis functions of B1U symmetry. There are 1 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 2 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 2 symmetry adapted basis functions of B1U symmetry. There are 1 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 8 basis functions, 48 primitive gaussians, 8 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 14.8916520410 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= 8 RedAO= T EigKep= 1.41D+00 NBF= 2 0 1 1 0 2 1 1 NBsUse= 8 1.00D-06 EigRej= -1.00D+00 NBFU= 2 0 1 1 0 2 1 1 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\exercise1\ETHYLENE-NEW-MO.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 (SGG) (SGU) (PIU) (PIU) Virtual (SGG) (PIG) (PIG) (SGU) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=881359. 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=6 I1= 1 I= 5 J= 1 Cut=1.00D-07 Err=1.41D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.292830155533 A.U. after 7 cycles NFock= 6 Conv=0.00D+00 -V/T= 1.0718 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 -0.003892022 -0.000158858 0.000000000 2 6 0.003892022 0.000158858 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003892022 RMS 0.002248931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003895262 RMS 0.003895262 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.59D-02 DEPred=-2.35D-02 R= 6.76D-01 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 8.4853D-01 5.0364D-01 Trust test= 6.76D-01 RLast= 1.68D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 1.07028 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.07028 RFO step: Lambda= 0.00000000D+00 EMin= 1.07027576D+00 Quartic linear search produced a step of -0.01672. Iteration 1 RMS(Cart)= 0.00198440 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.17994 0.00390 0.00281 0.00000 0.00281 2.18275 Item Value Threshold Converged? Maximum Force 0.003895 0.000450 NO RMS Force 0.003895 0.000300 NO Maximum Displacement 0.001402 0.001800 YES RMS Displacement 0.001984 0.001200 NO Predicted change in Energy=-6.716950D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.062764 1.176447 0.000000 2 6 0 -3.908665 1.223553 0.000000 --------------------------------------------------------------------- Stoichiometry C2 Framework group D*H[C*(C.C)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 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 0.000000 0.577530 2 6 0 0.000000 0.000000 -0.577530 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 63.1331483 63.1331483 Standard basis: VSTO-6G (5D, 7F) There are 2 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 2 symmetry adapted cartesian basis functions of B1U symmetry. There are 1 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 2 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 2 symmetry adapted basis functions of B1U symmetry. There are 1 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 8 basis functions, 48 primitive gaussians, 8 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 14.8855351678 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= 8 RedAO= T EigKep= 1.41D+00 NBF= 2 0 1 1 0 2 1 1 NBsUse= 8 1.00D-06 EigRej= -1.00D+00 NBFU= 2 0 1 1 0 2 1 1 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\exercise1\ETHYLENE-NEW-MO.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 (SGG) (SGU) (PIU) (PIU) Virtual (SGG) (PIG) (PIG) (SGU) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=881359. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RPM6) = 0.292824724129 A.U. after 5 cycles NFock= 4 Conv=0.29D-08 -V/T= 1.0718 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 0.000018588 0.000000759 0.000000000 2 6 -0.000018588 -0.000000759 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018588 RMS 0.000010741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000018604 RMS 0.000018604 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -5.43D-06 DEPred=-6.72D-06 R= 8.09D-01 TightC=F SS= 1.41D+00 RLast= 2.81D-03 DXNew= 8.4853D-01 8.4191D-03 Trust test= 8.09D-01 RLast= 2.81D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 1.39464 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.39464 RFO step: Lambda= 0.00000000D+00 EMin= 1.39463918D+00 Quartic linear search produced a step of -0.00477. Iteration 1 RMS(Cart)= 0.00000948 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18275 -0.00002 -0.00001 0.00000 -0.00001 2.18273 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000007 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-1.240825D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1551 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.062764 1.176447 0.000000 2 6 0 -3.908665 1.223553 0.000000 --------------------------------------------------------------------- Stoichiometry C2 Framework group D*H[C*(C.C)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 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 0.000000 0.577530 2 6 0 0.000000 0.000000 -0.577530 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 63.1331483 63.1331483 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (PIU) (PIU) Virtual (SGG) (PIG) (PIG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -1.00057 -0.50385 -0.44248 -0.44248 Alpha virt. eigenvalues -- -0.07274 0.06120 0.06120 0.22575 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (PIU)--O (PIU)--O (SGG)--V Eigenvalues -- -1.00057 -0.50385 -0.44248 -0.44248 -0.07274 1 1 C 1S 0.63060 0.53443 0.00000 0.00000 0.31992 2 1PX 0.00000 0.00000 0.00852 0.70706 0.00000 3 1PY 0.00000 0.00000 0.70706 -0.00852 0.00000 4 1PZ -0.31992 0.46301 0.00000 0.00000 0.63060 5 2 C 1S 0.63060 -0.53443 0.00000 0.00000 0.31992 6 1PX 0.00000 0.00000 0.00852 0.70706 0.00000 7 1PY 0.00000 0.00000 0.70706 -0.00852 0.00000 8 1PZ 0.31992 0.46301 0.00000 0.00000 -0.63060 6 7 8 (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- 0.06120 0.06120 0.22575 1 1 C 1S 0.00000 0.00000 -0.46301 2 1PX -0.13390 0.69431 0.00000 3 1PY 0.69431 0.13390 0.00000 4 1PZ 0.00000 0.00000 0.53443 5 2 C 1S 0.00000 0.00000 0.46301 6 1PX 0.13390 -0.69431 0.00000 7 1PY -0.69431 -0.13390 0.00000 8 1PZ 0.00000 0.00000 0.53443 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.36654 2 1PX 0.00000 1.00000 3 1PY 0.00000 0.00000 1.00000 4 1PZ 0.09142 0.00000 0.00000 0.63346 5 2 C 1S 0.22406 0.00000 0.00000 -0.89838 1.36654 6 1PX 0.00000 1.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 1.00000 0.00000 0.00000 8 1PZ 0.89838 0.00000 0.00000 0.22406 -0.09142 6 7 8 6 1PX 1.00000 7 1PY 0.00000 1.00000 8 1PZ 0.00000 0.00000 0.63346 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.36654 2 1PX 0.00000 1.00000 3 1PY 0.00000 0.00000 1.00000 4 1PZ 0.00000 0.00000 0.00000 0.63346 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.36654 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 6 7 8 6 1PX 1.00000 7 1PY 0.00000 1.00000 8 1PZ 0.00000 0.00000 0.63346 Gross orbital populations: 1 1 1 C 1S 1.36654 2 1PX 1.00000 3 1PY 1.00000 4 1PZ 0.63346 5 2 C 1S 1.36654 6 1PX 1.00000 7 1PY 1.00000 8 1PZ 0.63346 Condensed to atoms (all electrons): 1 2 1 C 4.000000 0.000000 2 C 0.000000 4.000000 Mulliken charges: 1 1 C 0.000000 2 C 0.000000 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= 1.488553516782D+01 E-N=-2.032980451753D+01 KE=-4.076879403526D+00 Symmetry AG KE=-1.693577896191D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 0.000000000000D+00 Symmetry B3G KE=-1.392167521193D-17 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE=-9.441598303816D-01 Symmetry B2U KE=-7.195708384769D-01 Symmetry B3U KE=-7.195708384769D-01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -1.000566 -0.846789 2 (SGU)--O -0.503847 -0.472080 3 (PIU)--O -0.442478 -0.359785 4 (PIU)--O -0.442478 -0.359785 5 (SGG)--V -0.072743 -0.271929 6 (PIG)--V 0.061195 -0.177336 7 (PIG)--V 0.061195 -0.177336 8 (SGU)--V 0.225745 -0.056036 Total kinetic energy from orbitals=-4.076879403526D+00 1|1| IMPERIAL COLLEGE-CHWS-283|FOpt|RPM6|ZDO|C2|WL5015|12-Feb-2018|0|| # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull||Title Card Required||0,1|C,-5.0627636234,1.176446954,0.|C,-3.9086 653566,1.223553006,0.||Version=EM64W-G09RevD.01|State=1-SGG|HF=0.29282 47|RMSD=2.895e-009|RMSF=1.074e-005|Dipole=0.,0.,0.|PG=D*H [C*(C1.C1)]| |@ DEPRESSION IS WAITING FOR YOUR SHIP TO COME IN, AND FINDING OUT IT'S THE TITANIC. Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 12 21:00:57 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: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\exercise1\ETHYLENE-NEW-MO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.0627636234,1.176446954,0. C,0,-3.9086653566,1.223553006,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1551 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 -5.062764 1.176447 0.000000 2 6 0 -3.908665 1.223553 0.000000 --------------------------------------------------------------------- Stoichiometry C2 Framework group D*H[C*(C.C)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 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 0.000000 0.577530 2 6 0 0.000000 0.000000 -0.577530 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 63.1331483 63.1331483 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 0.000000000000 1.091372791626 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 -1.091372791626 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 There are 2 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 2 symmetry adapted cartesian basis functions of B1U symmetry. There are 1 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 2 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 2 symmetry adapted basis functions of B1U symmetry. There are 1 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 8 basis functions, 48 primitive gaussians, 8 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 14.8855351678 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= 8 RedAO= T EigKep= 1.41D+00 NBF= 2 0 1 1 0 2 1 1 NBsUse= 8 1.00D-06 EigRej= -1.00D+00 NBFU= 2 0 1 1 0 2 1 1 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\exercise1\ETHYLENE-NEW-MO.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 (SGG) (SGU) (PIU) (PIU) Virtual (SGG) (PIG) (PIG) (SGU) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=881359. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RPM6) = 0.292824724129 A.U. after 2 cycles NFock= 1 Conv=0.24D-13 -V/T= 1.0718 Range of M.O.s used for correlation: 1 8 NBasis= 8 NAE= 4 NBE= 4 NFC= 0 NFV= 0 NROrb= 8 NOA= 4 NOB= 4 NVA= 4 NVB= 4 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 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=11 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=862669. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. LinEq1: Iter= 0 NonCon= 6 RMS=1.27D+00 Max=4.04D+00 NDo= 6 AX will form 6 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 6 RMS=1.31D-01 Max=3.65D-01 NDo= 6 LinEq1: Iter= 2 NonCon= 1 RMS=2.83D-02 Max=8.10D-02 NDo= 6 LinEq1: Iter= 3 NonCon= 0 RMS=3.41D-17 Max=8.96D-17 NDo= 6 Linear equations converged to 1.000D-08 1.000D-07 after 3 iterations. Isotropic polarizability for W= 0.000000 20.23 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 (SGG) (SGU) (PIU) (PIU) Virtual (SGG) (PIG) (PIG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -1.00057 -0.50385 -0.44248 -0.44248 Alpha virt. eigenvalues -- -0.07274 0.06120 0.06120 0.22575 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (PIU)--O (PIU)--O (SGG)--V Eigenvalues -- -1.00057 -0.50385 -0.44248 -0.44248 -0.07274 1 1 C 1S 0.63060 0.53443 0.00000 0.00000 0.31992 2 1PX 0.00000 0.00000 0.31696 0.63209 0.00000 3 1PY 0.00000 0.00000 0.63209 -0.31696 0.00000 4 1PZ -0.31992 0.46301 0.00000 0.00000 0.63060 5 2 C 1S 0.63060 -0.53443 0.00000 0.00000 0.31992 6 1PX 0.00000 0.00000 0.31696 0.63209 0.00000 7 1PY 0.00000 0.00000 0.63209 -0.31696 0.00000 8 1PZ 0.31992 0.46301 0.00000 0.00000 -0.63060 6 7 8 (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- 0.06120 0.06120 0.22575 1 1 C 1S 0.00000 0.00000 -0.46301 2 1PX 0.51347 -0.48616 0.00000 3 1PY 0.48616 0.51347 0.00000 4 1PZ 0.00000 0.00000 0.53443 5 2 C 1S 0.00000 0.00000 0.46301 6 1PX -0.51347 0.48616 0.00000 7 1PY -0.48616 -0.51347 0.00000 8 1PZ 0.00000 0.00000 0.53443 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.36654 2 1PX 0.00000 1.00000 3 1PY 0.00000 0.00000 1.00000 4 1PZ 0.09142 0.00000 0.00000 0.63346 5 2 C 1S 0.22406 0.00000 0.00000 -0.89838 1.36654 6 1PX 0.00000 1.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 1.00000 0.00000 0.00000 8 1PZ 0.89838 0.00000 0.00000 0.22406 -0.09142 6 7 8 6 1PX 1.00000 7 1PY 0.00000 1.00000 8 1PZ 0.00000 0.00000 0.63346 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.36654 2 1PX 0.00000 1.00000 3 1PY 0.00000 0.00000 1.00000 4 1PZ 0.00000 0.00000 0.00000 0.63346 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.36654 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 6 7 8 6 1PX 1.00000 7 1PY 0.00000 1.00000 8 1PZ 0.00000 0.00000 0.63346 Gross orbital populations: 1 1 1 C 1S 1.36654 2 1PX 1.00000 3 1PY 1.00000 4 1PZ 0.63346 5 2 C 1S 1.36654 6 1PX 1.00000 7 1PY 1.00000 8 1PZ 0.63346 Condensed to atoms (all electrons): 1 2 1 C 4.000000 0.000000 2 C 0.000000 4.000000 Mulliken charges: 1 1 C 0.000000 2 C 0.000000 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 0.000000 2 C 0.000000 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= 1.488553516782D+01 E-N=-2.032980451753D+01 KE=-4.076879403526D+00 Symmetry AG KE=-1.693577896191D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 0.000000000000D+00 Symmetry B3G KE= 0.000000000000D+00 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE=-9.441598303815D-01 Symmetry B2U KE=-7.195708384769D-01 Symmetry B3U KE=-7.195708384769D-01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -1.000566 -0.846789 2 (SGU)--O -0.503847 -0.472080 3 (PIU)--O -0.442478 -0.359785 4 (PIU)--O -0.442478 -0.359785 5 (SGG)--V -0.072743 -0.271929 6 (PIG)--V 0.061195 -0.177336 7 (PIG)--V 0.061195 -0.177336 8 (SGU)--V 0.225745 -0.056036 Total kinetic energy from orbitals=-4.076879403526D+00 Exact polarizability: 10.914 0.000 10.914 0.000 0.000 38.870 Approx polarizability: 3.553 0.000 3.553 0.000 0.000 47.317 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 --- 0.0000 0.0000 0.0000 6.1267 6.1267 2472.7451 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 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 SGG Frequencies -- 2472.7451 Red. masses -- 12.0000 Frc consts -- 43.2305 IR Inten -- 0.0000 Atom AN X Y Z 1 6 0.00 0.00 0.71 2 6 0.00 0.00 -0.71 ------------------- - 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 Molecular mass: 24.00000 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 28.58627 28.58627 X 0.00000 0.34430 0.93886 Y 0.00000 0.93886 -0.34430 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 3.02991 Rotational constant (GHZ): 63.133148 Zero-point vibrational energy 14790.3 (Joules/Mol) 3.53497 (Kcal/Mol) Vibrational temperatures: 3557.72 (Kelvin) Zero-point correction= 0.005633 (Hartree/Particle) Thermal correction to Energy= 0.007994 Thermal correction to Enthalpy= 0.008938 Thermal correction to Gibbs Free Energy= -0.012535 Sum of electronic and zero-point Energies= 0.298458 Sum of electronic and thermal Energies= 0.300819 Sum of electronic and thermal Enthalpies= 0.301763 Sum of electronic and thermal Free Energies= 0.280290 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.016 4.970 45.193 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.464 Rotational 0.592 1.987 9.729 Vibrational 3.535 0.002 0.000 Q Log10(Q) Ln(Q) Total Bot 0.582914D+06 5.765605 13.275795 Total V=0 0.227379D+09 8.356750 19.242128 Vib (Bot) 0.256364D-02 -2.591143 -5.966326 Vib (V=0) 0.100001D+01 0.000003 0.000007 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.462138D+07 6.664772 15.346205 Rotational 0.492011D+02 1.691975 3.895917 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018588 0.000000759 0.000000000 2 6 -0.000018588 -0.000000759 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018588 RMS 0.000010741 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018604 RMS 0.000018604 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 R1 1.38836 ITU= 0 Eigenvalues --- 1.38836 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000948 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18275 -0.00002 0.00000 -0.00001 -0.00001 2.18273 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000007 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-1.246464D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1551 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-283|Freq|RPM6|ZDO|C2|WL5015|12-Feb-2018|0|| #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title C ard Required||0,1|C,-5.0627636234,1.176446954,0.|C,-3.9086653566,1.223 553006,0.||Version=EM64W-G09RevD.01|State=1-SGG|HF=0.2928247|RMSD=2.37 9e-014|RMSF=1.074e-005|ZeroPoint=0.0056333|Thermal=0.0079939|Dipole=0. ,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.|Polar=38.8232777,1.1391396,10.9608533,0.,0.,10.9143578|HyperPolar=0 .,0.,0.,0.,0.,0.,0.,0.,0.,0.|PG=D*H [C*(C1.C1)]|NImag=0||1.38604870,0. 05657307,0.00231763,0.,0.,0.00000852,-1.38604870,-0.05657307,0.,1.3860 4870,-0.05657307,-0.00231763,0.,0.05657307,0.00231763,0.,0.,-0.0000085 2,0.,0.,0.00000852||-0.00001859,-0.00000076,0.,0.00001859,0.00000076,0 .|||@ DEPRESSION IS WAITING FOR YOUR SHIP TO COME IN, AND FINDING OUT IT'S THE TITANIC. Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 12 21:01:09 2018.