Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5420. 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. 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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 17-Nov-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\optimised_e thene_AM1.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. -0.6776 0. H 0.92414 -1.21655 0. H -0.92414 -1.21655 0. C 0. 0.6776 0. H -0.92414 1.21655 0. H 0.92414 1.21655 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0698 estimate D2E/DX2 ! ! R2 R(1,3) 1.0698 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.0698 estimate D2E/DX2 ! ! R5 R(4,6) 1.0698 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.4994 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2503 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.2503 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2503 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.2503 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.4994 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.677600 0.000000 2 1 0 0.924145 -1.216552 0.000000 3 1 0 -0.924145 -1.216552 0.000000 4 6 0 0.000000 0.677600 0.000000 5 1 0 -0.924145 1.216552 0.000000 6 1 0 0.924145 1.216552 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069819 0.000000 3 H 1.069819 1.848289 0.000000 4 C 1.355200 2.107571 2.107571 0.000000 5 H 2.107571 3.055514 2.433104 1.069819 0.000000 6 H 2.107571 2.433104 3.055514 1.069819 1.848289 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 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 0.677600 2 1 0 0.000000 0.924145 1.216552 3 1 0 0.000000 -0.924145 1.216552 4 6 0 0.000000 0.000000 -0.677600 5 1 0 0.000000 -0.924145 -1.216552 6 1 0 0.000000 0.924145 -1.216552 --------------------------------------------------------------------- Rotational constants (GHZ): 146.7885125 29.7531690 24.7387664 Standard basis: VSTO-6G (5D, 7F) There are 3 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 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 2 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 3 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 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 2 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4995501005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 7.07D-01 NBF= 3 0 1 2 0 3 2 1 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 2 0 3 2 1 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (B3G) (AG) (B1U) The electronic state of the initial guess is 1-AG. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884429. 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=3 I1= 1 I= 4 J= 1 Cut=1.00D-07 Err=5.13D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.274711818959E-01 A.U. after 9 cycles NFock= 8 Conv=0.26D-08 -V/T= 1.0039 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B1U) (B2U) (B1U) (AG) (B3G) The electronic state is 1-AG. Alpha occ. eigenvalues -- -0.98647 -0.75309 -0.59944 -0.52012 -0.45490 Alpha occ. eigenvalues -- -0.38744 Alpha virt. eigenvalues -- 0.03711 0.20308 0.20941 0.23192 0.23695 Alpha virt. eigenvalues -- 0.24317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.287274 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856363 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856363 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.287274 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856363 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856363 Mulliken charges: 1 1 C -0.287274 2 H 0.143637 3 H 0.143637 4 C -0.287274 5 H 0.143637 6 H 0.143637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.749955010046D+01 E-N=-4.055528624919D+01 KE=-6.985959356841D+00 Symmetry AG KE=-2.807451280857D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 0.000000000000D+00 Symmetry B3G KE=-8.907205979546D-01 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE=-1.484335073454D+00 Symmetry B2U KE=-1.116560796198D+00 Symmetry B3U KE=-6.868916083782D-01 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 0.000000000 0.040335702 0.000000000 2 1 0.000754307 -0.007948745 0.000000000 3 1 -0.000754307 -0.007948745 0.000000000 4 6 0.000000000 -0.040335702 0.000000000 5 1 -0.000754307 0.007948745 0.000000000 6 1 0.000754307 0.007948745 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.040335702 RMS 0.013962139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024438213 RMS 0.007802639 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 0.37253 R2 0.00000 0.37253 R3 0.00000 0.00000 0.53930 R4 0.00000 0.00000 0.00000 0.37253 R5 0.00000 0.00000 0.00000 0.00000 0.37253 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 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 0 Eigenvalues --- 0.02681 0.02681 0.02681 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.37253 0.37253 0.37253 Eigenvalues --- 0.37253 0.53930 RFO step: Lambda=-2.74173199D-03 EMin= 2.68137464D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01978621 RMS(Int)= 0.00040398 Iteration 2 RMS(Cart)= 0.00041473 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.52D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02166 0.00466 0.00000 0.01241 0.01241 2.03407 R2 2.02166 0.00466 0.00000 0.01241 0.01241 2.03407 R3 2.56096 -0.02444 0.00000 -0.04509 -0.04509 2.51587 R4 2.02166 0.00466 0.00000 0.01241 0.01241 2.03407 R5 2.02166 0.00466 0.00000 0.01241 0.01241 2.03407 A1 2.08566 -0.00874 0.00000 -0.05372 -0.05372 2.03194 A2 2.09876 0.00437 0.00000 0.02686 0.02686 2.12562 A3 2.09876 0.00437 0.00000 0.02686 0.02686 2.12562 A4 2.09876 0.00437 0.00000 0.02686 0.02686 2.12562 A5 2.09876 0.00437 0.00000 0.02686 0.02686 2.12562 A6 2.08566 -0.00874 0.00000 -0.05372 -0.05372 2.03194 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.024438 0.000450 NO RMS Force 0.007803 0.000300 NO Maximum Displacement 0.030526 0.001800 NO RMS Displacement 0.019933 0.001200 NO Predicted change in Energy=-1.386362D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.665671 0.000000 2 1 0 0.914918 -1.232706 0.000000 3 1 0 -0.914918 -1.232706 0.000000 4 6 0 0.000000 0.665671 0.000000 5 1 0 -0.914918 1.232706 0.000000 6 1 0 0.914918 1.232706 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076385 0.000000 3 H 1.076385 1.829836 0.000000 4 C 1.331342 2.107346 2.107346 0.000000 5 H 2.107346 3.070269 2.465412 1.076385 0.000000 6 H 2.107346 2.465412 3.070269 1.076385 1.829836 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 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 0.665671 2 1 0 0.000000 0.914918 1.232706 3 1 0 0.000000 -0.914918 1.232706 4 6 0 0.000000 0.000000 -0.665671 5 1 0 0.000000 -0.914918 -1.232706 6 1 0 0.000000 0.914918 -1.232706 --------------------------------------------------------------------- Rotational constants (GHZ): 149.7640921 30.1527272 25.0993533 Standard basis: VSTO-6G (5D, 7F) There are 3 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 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 2 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 3 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 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 2 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.5404720538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 7.07D-01 NBF= 3 0 1 2 0 3 2 1 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 2 0 3 2 1 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\optimised_ethene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B1U) (B2U) (B1U) (AG) (B3G) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884429. 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=3 I1= 1 I= 4 J= 1 Cut=1.00D-07 Err=2.76D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.256280680964E-01 A.U. after 8 cycles NFock= 7 Conv=0.68D-08 -V/T= 1.0037 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 0.000000000 0.007882699 0.000000000 2 1 0.000104897 -0.004656369 0.000000000 3 1 -0.000104897 -0.004656369 0.000000000 4 6 0.000000000 -0.007882699 0.000000000 5 1 -0.000104897 0.004656369 0.000000000 6 1 0.000104897 0.004656369 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007882699 RMS 0.003424138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005292135 RMS 0.002731477 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= -1.84D-03 DEPred=-1.39D-03 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 5.0454D-01 3.1898D-01 Trust test= 1.33D+00 RLast= 1.06D-01 DXMaxT set to 3.19D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36709 R2 -0.00544 0.36709 R3 0.01153 0.01153 0.68743 R4 -0.00544 -0.00544 0.01153 0.36709 R5 -0.00544 -0.00544 0.01153 -0.00544 0.36709 A1 0.01066 0.01066 -0.02825 0.01066 0.01066 A2 -0.00533 -0.00533 0.01413 -0.00533 -0.00533 A3 -0.00533 -0.00533 0.01413 -0.00533 -0.00533 A4 -0.00533 -0.00533 0.01413 -0.00533 -0.00533 A5 -0.00533 -0.00533 0.01413 -0.00533 -0.00533 A6 0.01066 0.01066 -0.02825 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 A1 A2 A3 A4 A5 A1 0.13926 A2 0.01037 0.15482 A3 0.01037 -0.00518 0.15482 A4 0.01037 -0.00518 -0.00518 0.15482 A5 0.01037 -0.00518 -0.00518 -0.00518 0.15482 A6 -0.02074 0.01037 0.01037 0.01037 0.01037 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 0.13926 D1 0.00000 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02681 0.02681 0.08804 0.16000 Eigenvalues --- 0.16000 0.16000 0.35533 0.37253 0.37253 Eigenvalues --- 0.37253 0.69263 RFO step: Lambda=-5.86824324D-04 EMin= 2.68137464D-02 Quartic linear search produced a step of 0.46634. Iteration 1 RMS(Cart)= 0.02978366 RMS(Int)= 0.00046832 Iteration 2 RMS(Cart)= 0.00047979 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.72D-15 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03407 0.00254 0.00579 0.00672 0.01251 2.04658 R2 2.03407 0.00254 0.00579 0.00672 0.01251 2.04658 R3 2.51587 0.00143 -0.02103 0.01547 -0.00555 2.51032 R4 2.03407 0.00254 0.00579 0.00672 0.01251 2.04658 R5 2.03407 0.00254 0.00579 0.00672 0.01251 2.04658 A1 2.03194 -0.00529 -0.02505 -0.03290 -0.05795 1.97399 A2 2.12562 0.00265 0.01253 0.01645 0.02897 2.15460 A3 2.12562 0.00265 0.01253 0.01645 0.02897 2.15460 A4 2.12562 0.00265 0.01253 0.01645 0.02897 2.15460 A5 2.12562 0.00265 0.01253 0.01645 0.02897 2.15460 A6 2.03194 -0.00529 -0.02505 -0.03290 -0.05795 1.97399 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005292 0.000450 NO RMS Force 0.002731 0.000300 NO Maximum Displacement 0.053754 0.001800 NO RMS Displacement 0.029882 0.001200 NO Predicted change in Energy=-5.495651D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.664201 0.000000 2 1 0 0.903630 -1.261151 0.000000 3 1 0 -0.903630 -1.261151 0.000000 4 6 0 0.000000 0.664201 0.000000 5 1 0 -0.903630 1.261151 0.000000 6 1 0 0.903630 1.261151 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083003 0.000000 3 H 1.083003 1.807259 0.000000 4 C 1.328402 2.126859 2.126859 0.000000 5 H 2.126859 3.102934 2.522303 1.083003 0.000000 6 H 2.126859 2.522303 3.102934 1.083003 1.807259 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 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 0.664201 2 1 0 0.000000 0.903630 1.261151 3 1 0 0.000000 -0.903630 1.261151 4 6 0 0.000000 0.000000 -0.664201 5 1 0 0.000000 -0.903630 -1.261151 6 1 0 0.000000 0.903630 -1.261151 --------------------------------------------------------------------- Rotational constants (GHZ): 153.5292720 29.7286770 24.9059982 Standard basis: VSTO-6G (5D, 7F) There are 3 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 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 2 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 3 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 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 2 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4841710465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 7.07D-01 NBF= 3 0 1 2 0 3 2 1 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 2 0 3 2 1 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\optimised_ethene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (B1U) (AG) (B3G) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884429. 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=3 I1= 1 I= 4 J= 1 Cut=1.00D-07 Err=1.15D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.251171706198E-01 A.U. after 9 cycles NFock= 8 Conv=0.18D-10 -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 0.000000000 0.000952123 0.000000000 2 1 -0.000687370 0.000380995 0.000000000 3 1 0.000687370 0.000380995 0.000000000 4 6 0.000000000 -0.000952123 0.000000000 5 1 0.000687370 -0.000380995 0.000000000 6 1 -0.000687370 -0.000380995 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952123 RMS 0.000487831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001714114 RMS 0.000600812 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -5.11D-04 DEPred=-5.50D-04 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 5.3646D-01 3.1076D-01 Trust test= 9.30D-01 RLast= 1.04D-01 DXMaxT set to 3.19D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37137 R2 -0.00116 0.37137 R3 0.01337 0.01337 0.67504 R4 -0.00116 -0.00116 0.01337 0.37137 R5 -0.00116 -0.00116 0.01337 -0.00116 0.37137 A1 0.00691 0.00691 -0.03581 0.00691 0.00691 A2 -0.00346 -0.00346 0.01790 -0.00346 -0.00346 A3 -0.00346 -0.00346 0.01790 -0.00346 -0.00346 A4 -0.00346 -0.00346 0.01790 -0.00346 -0.00346 A5 -0.00346 -0.00346 0.01790 -0.00346 -0.00346 A6 0.00691 0.00691 -0.03581 0.00691 0.00691 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 0.13976 A2 0.01012 0.15494 A3 0.01012 -0.00506 0.15494 A4 0.01012 -0.00506 -0.00506 0.15494 A5 0.01012 -0.00506 -0.00506 -0.00506 0.15494 A6 -0.02024 0.01012 0.01012 0.01012 0.01012 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 0.13976 D1 0.00000 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02681 0.02681 0.09012 0.16000 Eigenvalues --- 0.16000 0.16000 0.36861 0.37253 0.37253 Eigenvalues --- 0.37253 0.68349 RFO step: Lambda=-1.06640484D-05 EMin= 2.68137464D-02 Quartic linear search produced a step of -0.01452. Iteration 1 RMS(Cart)= 0.00146323 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.35D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04658 -0.00078 -0.00018 -0.00179 -0.00197 2.04461 R2 2.04658 -0.00078 -0.00018 -0.00179 -0.00197 2.04461 R3 2.51032 -0.00171 0.00008 -0.00266 -0.00258 2.50774 R4 2.04658 -0.00078 -0.00018 -0.00179 -0.00197 2.04461 R5 2.04658 -0.00078 -0.00018 -0.00179 -0.00197 2.04461 A1 1.97399 -0.00008 0.00084 -0.00206 -0.00121 1.97278 A2 2.15460 0.00004 -0.00042 0.00103 0.00061 2.15520 A3 2.15460 0.00004 -0.00042 0.00103 0.00061 2.15520 A4 2.15460 0.00004 -0.00042 0.00103 0.00061 2.15520 A5 2.15460 0.00004 -0.00042 0.00103 0.00061 2.15520 A6 1.97399 -0.00008 0.00084 -0.00206 -0.00121 1.97278 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001714 0.000450 NO RMS Force 0.000601 0.000300 NO Maximum Displacement 0.002326 0.001800 NO RMS Displacement 0.001463 0.001200 NO Predicted change in Energy=-5.444301D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.663520 0.000000 2 1 0 0.902399 -1.260443 0.000000 3 1 0 -0.902399 -1.260443 0.000000 4 6 0 0.000000 0.663520 0.000000 5 1 0 -0.902399 1.260443 0.000000 6 1 0 0.902399 1.260443 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081962 0.000000 3 H 1.081962 1.804797 0.000000 4 C 1.327039 2.125078 2.125078 0.000000 5 H 2.125078 3.100349 2.520887 1.081962 0.000000 6 H 2.125078 2.520887 3.100349 1.081962 1.804797 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 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 0.663520 2 1 0 0.000000 0.902399 1.260443 3 1 0 0.000000 -0.902399 1.260443 4 6 0 0.000000 0.000000 -0.663520 5 1 0 0.000000 -0.902399 -1.260443 6 1 0 0.000000 0.902399 -1.260443 --------------------------------------------------------------------- Rotational constants (GHZ): 153.9484399 29.7793356 24.9525813 Standard basis: VSTO-6G (5D, 7F) There are 3 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 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 2 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 3 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 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 2 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4969522014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 7.07D-01 NBF= 3 0 1 2 0 3 2 1 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 2 0 3 2 1 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\optimised_ethene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (B1U) (B3G) (AG) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884429. 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=3 I1= 1 I= 4 J= 1 Cut=1.00D-07 Err=2.70D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.251116587628E-01 A.U. after 7 cycles NFock= 6 Conv=0.29D-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 0.000000000 -0.000528586 0.000000000 2 1 -0.000134010 0.000045176 0.000000000 3 1 0.000134010 0.000045176 0.000000000 4 6 0.000000000 0.000528586 0.000000000 5 1 0.000134010 -0.000045176 0.000000000 6 1 -0.000134010 -0.000045176 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000528586 RMS 0.000188385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000438233 RMS 0.000135183 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.51D-06 DEPred=-5.44D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.15D-03 DXNew= 5.3646D-01 1.5458D-02 Trust test= 1.01D+00 RLast= 5.15D-03 DXMaxT set to 3.19D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35468 R2 -0.01785 0.35468 R3 0.01747 0.01747 0.83851 R4 -0.01785 -0.01785 0.01747 0.35468 R5 -0.01785 -0.01785 0.01747 -0.01785 0.35468 A1 0.00253 0.00253 -0.03997 0.00253 0.00253 A2 -0.00127 -0.00127 0.01998 -0.00127 -0.00127 A3 -0.00127 -0.00127 0.01998 -0.00127 -0.00127 A4 -0.00127 -0.00127 0.01998 -0.00127 -0.00127 A5 -0.00127 -0.00127 0.01998 -0.00127 -0.00127 A6 0.00253 0.00253 -0.03997 0.00253 0.00253 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 0.13876 A2 0.01062 0.15469 A3 0.01062 -0.00531 0.15469 A4 0.01062 -0.00531 -0.00531 0.15469 A5 0.01062 -0.00531 -0.00531 -0.00531 0.15469 A6 -0.02124 0.01062 0.01062 0.01062 0.01062 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 0.13876 D1 0.00000 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 1 1 1 0 Eigenvalues --- 0.02681 0.02681 0.02681 0.08919 0.16000 Eigenvalues --- 0.16000 0.16000 0.29968 0.37253 0.37253 Eigenvalues --- 0.37253 0.84703 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.67394729D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01180 -0.01180 Iteration 1 RMS(Cart)= 0.00031240 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.24D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04461 -0.00014 -0.00002 -0.00046 -0.00048 2.04413 R2 2.04461 -0.00014 -0.00002 -0.00046 -0.00048 2.04413 R3 2.50774 0.00044 -0.00003 0.00056 0.00053 2.50827 R4 2.04461 -0.00014 -0.00002 -0.00046 -0.00048 2.04413 R5 2.04461 -0.00014 -0.00002 -0.00046 -0.00048 2.04413 A1 1.97278 -0.00005 -0.00001 -0.00023 -0.00024 1.97253 A2 2.15520 0.00002 0.00001 0.00011 0.00012 2.15533 A3 2.15520 0.00002 0.00001 0.00011 0.00012 2.15533 A4 2.15520 0.00002 0.00001 0.00011 0.00012 2.15533 A5 2.15520 0.00002 0.00001 0.00011 0.00012 2.15533 A6 1.97278 -0.00005 -0.00001 -0.00023 -0.00024 1.97253 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000438 0.000450 YES RMS Force 0.000135 0.000300 YES Maximum Displacement 0.000537 0.001800 YES RMS Displacement 0.000312 0.001200 YES Predicted change in Energy=-2.644915D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.082 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.082 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.327 -DE/DX = 0.0004 ! ! R4 R(4,5) 1.082 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.082 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 113.0319 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4841 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.4841 -DE/DX = 0.0 ! ! A4 A(1,4,5) 123.4841 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.4841 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.0319 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.663520 0.000000 2 1 0 0.902399 -1.260443 0.000000 3 1 0 -0.902399 -1.260443 0.000000 4 6 0 0.000000 0.663520 0.000000 5 1 0 -0.902399 1.260443 0.000000 6 1 0 0.902399 1.260443 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081962 0.000000 3 H 1.081962 1.804797 0.000000 4 C 1.327039 2.125078 2.125078 0.000000 5 H 2.125078 3.100349 2.520887 1.081962 0.000000 6 H 2.125078 2.520887 3.100349 1.081962 1.804797 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 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 0.663520 2 1 0 0.000000 0.902399 1.260443 3 1 0 0.000000 -0.902399 1.260443 4 6 0 0.000000 0.000000 -0.663520 5 1 0 0.000000 -0.902399 -1.260443 6 1 0 0.000000 0.902399 -1.260443 --------------------------------------------------------------------- Rotational constants (GHZ): 153.9484399 29.7793356 24.9525813 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (B1U) (B3G) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -0.98718 -0.75679 -0.58860 -0.53143 -0.44256 Alpha occ. eigenvalues -- -0.39232 Alpha virt. eigenvalues -- 0.04262 0.20062 0.21093 0.23164 0.23856 Alpha virt. eigenvalues -- 0.23902 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286492 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856754 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856754 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.286492 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856754 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856754 Mulliken charges: 1 1 C -0.286492 2 H 0.143246 3 H 0.143246 4 C -0.286492 5 H 0.143246 6 H 0.143246 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.749695220136D+01 E-N=-4.056090953045D+01 KE=-6.984986863772D+00 Symmetry AG KE=-2.829699029568D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 0.000000000000D+00 Symmetry B3G KE=-8.749296541442D-01 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE=-1.490601010285D+00 Symmetry B2U KE=-1.096107803293D+00 Symmetry B3U KE=-6.936493664825D-01 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RPM6|ZDO|C2H4|JD2613|17-Nov-2015|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,0.,-0.6635195609,0.|H,0.9023985415,-1.2604434825,0.|H ,-0.9023985415,-1.2604434825,0.|C,0.,0.6635195609,0.|H,-0.9023985415,1 .2604434825,0.|H,0.9023985415,1.2604434825,0.||Version=EM64W-G09RevD.0 1|State=1-AG|HF=0.0251117|RMSD=2.908e-009|RMSF=1.884e-004|Dipole=0.,0. ,0.|PG=D02H [C2"(C1.C1),SG(H4)]||@ IN THE WOODS WE RETURN TO REASON AND FAITH. -- EMERSON Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 17 17:48:47 2015. 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=1,25=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=2,8=2,9=2,10=2,18=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: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\optimised_ethene_AM1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,-0.6635195609,0. H,0,0.9023985415,-1.2604434825,0. H,0,-0.9023985415,-1.2604434825,0. C,0,0.,0.6635195609,0. H,0,-0.9023985415,1.2604434825,0. H,0,0.9023985415,1.2604434825,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.082 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.082 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.327 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.082 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.082 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.0319 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.4841 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.4841 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 123.4841 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 123.4841 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 113.0319 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.663520 0.000000 2 1 0 0.902399 -1.260443 0.000000 3 1 0 -0.902399 -1.260443 0.000000 4 6 0 0.000000 0.663520 0.000000 5 1 0 -0.902399 1.260443 0.000000 6 1 0 0.902399 1.260443 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081962 0.000000 3 H 1.081962 1.804797 0.000000 4 C 1.327039 2.125078 2.125078 0.000000 5 H 2.125078 3.100349 2.520887 1.081962 0.000000 6 H 2.125078 2.520887 3.100349 1.081962 1.804797 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 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 0.663520 2 1 0 0.000000 0.902399 1.260443 3 1 0 0.000000 -0.902399 1.260443 4 6 0 0.000000 0.000000 -0.663520 5 1 0 0.000000 -0.902399 -1.260443 6 1 0 0.000000 0.902399 -1.260443 --------------------------------------------------------------------- Rotational constants (GHZ): 153.9484399 29.7793356 24.9525813 Standard basis: VSTO-6G (5D, 7F) There are 3 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 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 2 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 3 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 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 2 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4969522014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 7.07D-01 NBF= 3 0 1 2 0 3 2 1 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 2 0 3 2 1 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\optimised_ethene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (B1U) (B3G) (AG) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884429. 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) = 0.251116587627E-01 A.U. after 2 cycles NFock= 1 Conv=0.40D-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=867567. 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=8.33D-03 Max=2.84D-02 NDo= 9 LinEq1: Iter= 3 NonCon= 8 RMS=7.36D-04 Max=4.25D-03 NDo= 9 LinEq1: Iter= 4 NonCon= 8 RMS=4.45D-05 Max=2.00D-04 NDo= 9 LinEq1: Iter= 5 NonCon= 7 RMS=5.16D-06 Max=2.22D-05 NDo= 9 LinEq1: Iter= 6 NonCon= 4 RMS=1.86D-07 Max=9.50D-07 NDo= 9 LinEq1: Iter= 7 NonCon= 0 RMS=2.05D-09 Max=7.69D-09 NDo= 9 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. Isotropic polarizability for W= 0.000000 14.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (B1U) (B3G) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -0.98718 -0.75679 -0.58860 -0.53143 -0.44256 Alpha occ. eigenvalues -- -0.39232 Alpha virt. eigenvalues -- 0.04262 0.20062 0.21093 0.23164 0.23856 Alpha virt. eigenvalues -- 0.23902 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286492 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856754 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856754 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.286492 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856754 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856754 Mulliken charges: 1 1 C -0.286492 2 H 0.143246 3 H 0.143246 4 C -0.286492 5 H 0.143246 6 H 0.143246 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 APT charges: 1 1 C -0.339232 2 H 0.169616 3 H 0.169616 4 C -0.339232 5 H 0.169616 6 H 0.169616 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.749695220136D+01 E-N=-4.056090952963D+01 KE=-6.984986863958D+00 Symmetry AG KE=-2.829699029617D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 1.652733212534D-17 Symmetry B3G KE=-8.749296542149D-01 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE=-1.490601010308D+00 Symmetry B2U KE=-1.096107803336D+00 Symmetry B3U KE=-6.936493664825D-01 Exact polarizability: 3.424 0.000 11.813 0.000 0.000 28.967 Approx polarizability: 2.129 0.000 7.630 0.000 0.000 20.759 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 --- -19.7030 -0.0004 -0.0002 -0.0001 2.3325 45.4083 Low frequencies --- 838.6540 869.9244 1049.3429 Diagonal vibrational polarizability: 3.3552880 1.2541628 0.8704370 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 B2U AU B2G Frequencies -- 838.6540 869.9244 1049.3427 Red. masses -- 1.0540 1.0078 1.5403 Frc consts -- 0.4368 0.4494 0.9993 IR Inten -- 22.5158 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 1 0.00 0.27 -0.42 0.50 0.00 0.00 -0.49 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 6 0.00 -0.05 0.00 0.00 0.00 0.00 -0.16 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 B3U B3G AG Frequencies -- 1068.4653 1131.7372 1324.0356 Red. masses -- 1.1607 1.5969 1.0103 Frc consts -- 0.7807 1.2051 1.0435 IR Inten -- 142.3369 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 1 0.50 0.00 0.00 0.00 -0.19 0.45 0.00 -0.27 0.42 3 1 0.50 0.00 0.00 0.00 -0.19 -0.45 0.00 0.27 0.42 4 6 -0.08 0.00 0.00 0.00 -0.16 0.00 0.00 0.00 -0.01 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 B1U AG B3G Frequencies -- 1334.0382 1779.2241 2708.2498 Red. masses -- 1.1038 7.6085 1.0828 Frc consts -- 1.1573 14.1909 4.6794 IR Inten -- 26.2440 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 1 0.00 0.31 -0.39 0.00 0.30 0.11 0.00 0.40 0.30 3 1 0.00 -0.31 -0.39 0.00 -0.30 0.11 0.00 0.40 -0.30 4 6 0.00 0.00 0.07 0.00 0.00 -0.55 0.00 0.06 0.00 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 B2U AG B1U Frequencies -- 2742.2236 2782.8121 2787.7171 Red. masses -- 1.1050 1.0565 1.0551 Frc consts -- 4.8957 4.8204 4.8311 IR Inten -- 109.7220 0.0000 136.7614 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 1 0.00 -0.40 -0.30 0.00 -0.42 -0.27 0.00 0.42 0.28 3 1 0.00 -0.40 0.30 0.00 0.42 -0.27 0.00 -0.42 0.28 4 6 0.00 0.07 0.00 0.00 0.00 -0.05 0.00 0.00 -0.05 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 28.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 11.72302 60.60381 72.32683 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) 7.38835 1.42918 1.19753 Rotational constants (GHZ): 153.94844 29.77934 24.95258 Zero-point vibrational energy 122117.3 (Joules/Mol) 29.18674 (Kcal/Mol) Vibrational temperatures: 1206.63 1251.63 1509.77 1537.28 1628.32 (Kelvin) 1904.99 1919.38 2559.90 3896.56 3945.44 4003.84 4010.90 Zero-point correction= 0.046512 (Hartree/Particle) Thermal correction to Energy= 0.049575 Thermal correction to Enthalpy= 0.050519 Thermal correction to Gibbs Free Energy= 0.025650 Sum of electronic and zero-point Energies= 0.071624 Sum of electronic and thermal Energies= 0.074687 Sum of electronic and thermal Enthalpies= 0.075631 Sum of electronic and thermal Free Energies= 0.050761 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.109 8.280 52.343 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 15.826 Vibrational 29.331 2.318 0.590 Q Log10(Q) Ln(Q) Total Bot 0.159211D-11 -11.798026 -27.165959 Total V=0 0.394439D+10 9.595980 22.095560 Vib (Bot) 0.425450D-21 -21.371152 -49.208896 Vib (V=0) 0.105403D+01 0.022854 0.052623 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.641514D+03 2.807206 6.463831 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000528586 0.000000000 2 1 -0.000134010 0.000045176 0.000000000 3 1 0.000134010 0.000045176 0.000000000 4 6 0.000000000 0.000528586 0.000000000 5 1 0.000134010 -0.000045176 0.000000000 6 1 -0.000134010 -0.000045176 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000528586 RMS 0.000188385 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000438233 RMS 0.000135183 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 0.27135 R2 0.01305 0.27135 R3 0.03153 0.03153 0.78902 R4 0.00117 0.00098 0.03153 0.27135 R5 0.00098 0.00117 0.03153 0.01305 0.27135 A1 0.00213 0.00213 -0.03313 -0.00064 -0.00064 A2 0.01856 -0.02069 0.01656 0.00207 -0.00143 A3 -0.02069 0.01856 0.01656 -0.00143 0.00207 A4 0.00207 -0.00143 0.01656 0.01856 -0.02069 A5 -0.00143 0.00207 0.01656 -0.02069 0.01856 A6 -0.00064 -0.00064 -0.03313 0.00213 0.00213 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.05945 A2 -0.02972 0.07327 A3 -0.02972 -0.04355 0.07327 A4 -0.00138 0.00342 -0.00203 0.07327 A5 -0.00138 -0.00203 0.00342 -0.04355 0.07327 A6 0.00276 -0.00138 -0.00138 -0.02972 -0.02972 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.05945 D1 0.00000 0.03230 D2 0.00000 0.00523 0.02422 D3 0.00000 0.00523 -0.01375 0.02422 D4 0.00000 -0.02183 0.00523 0.00523 0.03230 ITU= 0 Eigenvalues --- 0.02093 0.03797 0.05413 0.08491 0.08830 Eigenvalues --- 0.10312 0.10997 0.26635 0.27079 0.27924 Eigenvalues --- 0.28236 0.80134 Angle between quadratic step and forces= 30.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036348 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.97D-15 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04461 -0.00014 0.00000 -0.00054 -0.00054 2.04407 R2 2.04461 -0.00014 0.00000 -0.00054 -0.00054 2.04407 R3 2.50774 0.00044 0.00000 0.00060 0.00060 2.50834 R4 2.04461 -0.00014 0.00000 -0.00054 -0.00054 2.04407 R5 2.04461 -0.00014 0.00000 -0.00054 -0.00054 2.04407 A1 1.97278 -0.00005 0.00000 -0.00030 -0.00030 1.97248 A2 2.15520 0.00002 0.00000 0.00015 0.00015 2.15535 A3 2.15520 0.00002 0.00000 0.00015 0.00015 2.15535 A4 2.15520 0.00002 0.00000 0.00015 0.00015 2.15535 A5 2.15520 0.00002 0.00000 0.00015 0.00015 2.15535 A6 1.97278 -0.00005 0.00000 -0.00030 -0.00030 1.97248 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000438 0.000450 YES RMS Force 0.000135 0.000300 YES Maximum Displacement 0.000619 0.001800 YES RMS Displacement 0.000363 0.001200 YES Predicted change in Energy=-3.024607D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.082 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.082 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.327 -DE/DX = 0.0004 ! ! R4 R(4,5) 1.082 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.082 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 113.0319 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4841 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.4841 -DE/DX = 0.0 ! ! A4 A(1,4,5) 123.4841 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.4841 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.0319 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RPM6|ZDO|C2H4|JD2613|17-Nov-2015|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,0.,-0.6635195609,0.|H,0.9023985415,-1.2604434825 ,0.|H,-0.9023985415,-1.2604434825,0.|C,0.,0.6635195609,0.|H,-0.9023985 415,1.2604434825,0.|H,0.9023985415,1.2604434825,0.||Version=EM64W-G09R evD.01|State=1-AG|HF=0.0251117|RMSD=3.993e-011|RMSF=1.884e-004|ZeroPoi nt=0.046512|Thermal=0.0495751|Dipole=0.,0.,0.|DipoleDeriv=-0.3360159,0 .,0.,0.,-0.3267355,0.,0.,0.,-0.3549439,0.1680081,-0.1046739,0.,-0.0347 658,0.1633674,0.,0.,0.,0.1774719,0.1680081,0.1046739,0.,0.0347658,0.16 33674,0.,0.,0.,0.1774719,-0.3360159,0.,0.,0.,-0.3267355,0.,0.,0.,-0.35 49439,0.1680081,-0.1046739,0.,-0.0347658,0.1633674,0.,0.,0.,0.1774719, 0.1680081,0.1046739,0.,0.0347658,0.1633674,0.,0.,0.,0.1774719|Polar=11 .8127264,0.,28.9668596,0.,0.,3.4235709|HyperPolar=0.,0.,0.,0.,0.,0.,0. ,0.,0.,0.|PG=D02H [C2"(C1.C1),SG(H4)]|NImag=0||0.41438446,0.,0.8948887 7,0.,0.,0.13142745,-0.16945454,0.08728543,0.,0.19535437,0.08418592,-0. 09059855,0.,-0.10682570,0.12202643,0.,0.,-0.04347560,0.,0.,0.02309699, -0.16945454,-0.08728543,0.,-0.02483809,-0.00665542,0.,0.19535437,-0.08 418592,-0.09059855,0.,0.00665542,0.00623622,0.,0.10682570,0.12202643,0 .,0.,-0.04347560,0.,0.,0.00862623,0.,0.,0.02309699,-0.07126560,0.,0.,- 0.00210493,0.02913738,0.,-0.00210493,-0.02913738,0.,0.41438446,0.,-0.6 4553065,0.,0.01289631,-0.03408054,0.,-0.01289631,-0.03408054,0.,0.,0.8 9488877,0.,0.,-0.05686911,0.,0.,0.00619647,0.,0.,0.00619647,0.,0.,0.13 142745,-0.00210493,0.01289631,0.,-0.00024909,0.00007316,0.,0.00129230, -0.00008465,0.,-0.16945454,0.08728543,0.,0.19535437,0.02913738,-0.0340 8054,0.,0.00007316,-0.00306149,0.,0.00008465,-0.00052205,0.,0.08418592 ,-0.09059855,0.,-0.10682570,0.12202643,0.,0.,0.00619647,0.,0.,0.009973 99,0.,0.,-0.00441813,0.,0.,-0.04347560,0.,0.,0.02309699,-0.00210493,-0 .01289631,0.,0.00129230,0.00008465,0.,-0.00024909,-0.00007316,0.,-0.16 945454,-0.08728543,0.,-0.02483809,-0.00665542,0.,0.19535437,-0.0291373 8,-0.03408054,0.,-0.00008465,-0.00052205,0.,-0.00007316,-0.00306149,0. ,-0.08418592,-0.09059855,0.,0.00665542,0.00623622,0.,0.10682570,0.1220 2643,0.,0.,0.00619647,0.,0.,-0.00441813,0.,0.,0.00997399,0.,0.,-0.0434 7560,0.,0.,0.00862623,0.,0.,0.02309699||0.,0.00052859,0.,0.00013401,-0 .00004518,0.,-0.00013401,-0.00004518,0.,0.,-0.00052859,0.,-0.00013401, 0.00004518,0.,0.00013401,0.00004518,0.|||@ IN THE WOODS WE RETURN TO REASON AND FAITH. -- EMERSON 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 Nov 17 17:48:51 2015.