Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2252. 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 12-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\ethene_ optMO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc pm6 geom=connectivity integral=grid=ultrafine pop=full gf print ---------------------------------------------------------------------- 1/10=4,14=-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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-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; ------------ ethene_optMO ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.13622 -1.19195 0. H -1.60306 -2.11966 0. H -3.20622 -1.19195 0. C -1.46095 -0.01697 0. H -1.99411 0.91073 0. H -0.39095 -0.01697 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3552 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.07 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.8865 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.2269 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.8865 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.2269 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 119.8865 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 119.8865 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= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.136223 -1.191950 0.000000 2 1 0 -1.603059 -2.119655 0.000000 3 1 0 -3.206223 -1.191950 0.000000 4 6 0 -1.460949 -0.016973 0.000000 5 1 0 -1.994112 0.910732 0.000000 6 1 0 -0.390949 -0.016973 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 H 2.103938 2.427032 3.050630 1.070000 1.852234 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 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 0.677600 0.000000 2 1 0 0.924521 1.216266 0.000000 3 1 0 -0.927705 1.210764 0.000000 4 6 0 0.000000 -0.677600 0.000000 5 1 0 -0.924521 -1.216266 0.000000 6 1 0 0.927705 -1.210764 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.1648703 29.8053185 24.7569804 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 1.280478430283 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 1.747091117321 2.298410038394 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -1.753108230250 2.288011896018 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 0.000000000000 -1.280478430283 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -1.747091117321 -2.298410038394 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 1.753108230250 -2.288011896018 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 5 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of BG symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 5 symmetry adapted cartesian basis functions of BU symmetry. There are 5 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of BG symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 5 symmetry adapted basis functions of BU symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.5016763226 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= 1.00D+00 NBF= 5 1 1 5 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 5 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (AG) (BU) 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=884413. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=4 I1= 1 I= 8 J= 2 Cut=1.00D-07 Err=2.42D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.276508129639E-01 A.U. after 10 cycles NFock= 9 Conv=0.13D-08 -V/T= 1.0040 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 nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=867435. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. LinEq1: Iter= 0 NonCon= 9 RMS=3.78D-02 Max=1.44D-01 NDo= 9 AX will form 12 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 9 RMS=3.67D-03 Max=1.72D-02 NDo= 12 LinEq1: Iter= 2 NonCon= 9 RMS=2.81D-04 Max=1.19D-03 NDo= 12 LinEq1: Iter= 3 NonCon= 9 RMS=2.40D-05 Max=9.71D-05 NDo= 12 LinEq1: Iter= 4 NonCon= 9 RMS=2.33D-06 Max=7.17D-06 NDo= 12 LinEq1: Iter= 5 NonCon= 8 RMS=2.43D-07 Max=8.50D-07 NDo= 12 LinEq1: Iter= 6 NonCon= 5 RMS=2.60D-08 Max=6.78D-08 NDo= 12 LinEq1: Iter= 7 NonCon= 0 RMS=2.29D-09 Max=8.56D-09 NDo= 12 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. 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) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (BU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -0.98672 -0.75235 -0.60012 -0.51938 -0.45522 Alpha occ. eigenvalues -- -0.38745 Alpha virt. eigenvalues -- 0.03710 0.20273 0.20969 0.23200 0.23657 Alpha virt. eigenvalues -- 0.24332 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (BU)--O (AG)--O (AG)--O Eigenvalues -- -0.98672 -0.75235 -0.60012 -0.51938 -0.45522 1 1 C 1S 0.59638 0.45410 0.00015 -0.00151 0.00064 2 1PX -0.00020 -0.00034 0.55453 0.00238 0.50611 3 1PY -0.18007 0.31559 0.00052 0.62150 -0.00351 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.23629 0.31188 0.30990 0.24092 0.34761 6 3 H 1S 0.23681 0.31133 -0.31058 0.23599 -0.35072 7 4 C 1S 0.59638 -0.45410 -0.00015 -0.00151 0.00064 8 1PX 0.00020 -0.00034 0.55453 -0.00238 -0.50611 9 1PY 0.18007 0.31559 0.00052 -0.62150 0.00351 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.23629 -0.31188 -0.30990 0.24092 0.34761 12 6 H 1S 0.23681 -0.31133 0.31058 0.23599 -0.35072 6 7 8 9 10 (AU)--O (BG)--V (BU)--V (BU)--V (BU)--V Eigenvalues -- -0.38745 0.03710 0.20273 0.20969 0.23200 1 1 C 1S 0.00000 0.00000 -0.13356 0.00146 0.52531 2 1PX 0.00000 0.00000 -0.01270 0.43854 -0.00431 3 1PY 0.00000 0.00000 0.62207 0.01647 -0.11469 4 1PZ 0.70711 0.70711 0.00000 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 -0.20709 -0.40078 -0.32122 6 3 H 1S 0.00000 0.00000 -0.22834 0.38313 -0.32816 7 4 C 1S 0.00000 0.00000 0.13356 -0.00146 -0.52531 8 1PX 0.00000 0.00000 -0.01270 0.43854 -0.00431 9 1PY 0.00000 0.00000 0.62207 0.01647 -0.11469 10 1PZ 0.70711 -0.70711 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.20709 0.40078 0.32122 12 6 H 1S 0.00000 0.00000 0.22834 -0.38313 0.32816 11 12 (AG)--V (AG)--V Eigenvalues -- 0.23657 0.24332 1 1 C 1S 0.37991 0.00155 2 1PX -0.00254 0.49380 3 1PY 0.28513 0.00201 4 1PZ 0.00000 0.00000 5 2 H 1S -0.36909 -0.35925 6 3 H 1S -0.37166 0.35650 7 4 C 1S 0.37991 0.00155 8 1PX 0.00254 -0.49380 9 1PY -0.28513 -0.00201 10 1PZ 0.00000 0.00000 11 5 H 1S -0.36909 -0.35925 12 6 H 1S -0.37166 0.35650 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12375 2 1PX 0.00026 1.12731 3 1PY 0.06997 -0.00017 1.03659 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.56490 0.69640 0.40909 0.00000 0.85604 6 3 H 1S 0.56395 -0.69864 0.40670 0.00000 -0.01651 7 4 C 1S 0.29892 0.00055 -0.50327 0.00000 -0.00178 8 1PX -0.00055 0.10269 0.00089 0.00000 -0.00943 9 1PY 0.50327 0.00089 -0.63820 0.00000 -0.01475 10 1PZ 0.00000 0.00000 0.00000 1.00000 0.00000 11 5 H 1S -0.00178 0.00943 0.01475 0.00000 0.08281 12 6 H 1S -0.00137 -0.00931 0.01433 0.00000 -0.01991 6 7 8 9 10 6 3 H 1S 0.85632 7 4 C 1S -0.00137 1.12375 8 1PX 0.00931 -0.00026 1.12731 9 1PY -0.01433 -0.06997 -0.00017 1.03659 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00000 11 5 H 1S -0.01991 0.56490 -0.69640 -0.40909 0.00000 12 6 H 1S 0.08277 0.56395 0.69864 -0.40670 0.00000 11 12 11 5 H 1S 0.85604 12 6 H 1S -0.01651 0.85632 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12375 2 1PX 0.00000 1.12731 3 1PY 0.00000 0.00000 1.03659 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85604 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85632 7 4 C 1S 0.00000 1.12375 8 1PX 0.00000 0.00000 1.12731 9 1PY 0.00000 0.00000 0.00000 1.03659 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 11 5 H 1S 0.85604 12 6 H 1S 0.00000 0.85632 Gross orbital populations: 1 1 1 C 1S 1.12375 2 1PX 1.12731 3 1PY 1.03659 4 1PZ 1.00000 5 2 H 1S 0.85604 6 3 H 1S 0.85632 7 4 C 1S 1.12375 8 1PX 1.12731 9 1PY 1.03659 10 1PZ 1.00000 11 5 H 1S 0.85604 12 6 H 1S 0.85632 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.287646 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856038 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856316 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.287646 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856038 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856316 Mulliken charges: 1 1 C -0.287646 2 H 0.143962 3 H 0.143684 4 C -0.287646 5 H 0.143962 6 H 0.143684 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 -0.287646 2 H 0.143962 3 H 0.143684 4 C -0.287646 5 H 0.143962 6 H 0.143684 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= 2.750167632263D+01 E-N=-4.056000424673D+01 KE=-6.985576530055D+00 Symmetry AG KE=-3.697708922413D+00 Symmetry BG KE= 0.000000000000D+00 Symmetry AU KE=-6.868965101444D-01 Symmetry BU KE=-2.600971097498D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -0.986724 -0.959098 2 (BU)--O -0.752349 -0.741516 3 (BU)--O -0.600115 -0.558970 4 (AG)--O -0.519378 -0.444155 5 (AG)--O -0.455221 -0.445602 6 (AU)--O -0.387448 -0.343448 7 (BG)--V 0.037099 -0.213763 8 (BU)--V 0.202728 -0.118603 9 (BU)--V 0.209686 -0.195492 10 (BU)--V 0.232003 -0.204214 11 (AG)--V 0.236572 -0.193282 12 (AG)--V 0.243317 -0.156823 Total kinetic energy from orbitals=-6.985576530055D+00 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 7.842 0.013 20.949 0.000 0.000 2.237 Calling FoFJK, ICntrl= 100147 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 0.019656085 0.035259348 0.000000000 2 1 -0.003659199 -0.007206458 0.000000000 3 1 -0.004679284 -0.007146453 0.000000000 4 6 -0.019656085 -0.035259348 0.000000000 5 1 0.003659199 0.007206458 0.000000000 6 1 0.004679284 0.007146453 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.035259348 RMS 0.014015363 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023765552 RMS 0.007797601 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 -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.27736 R2 0.01215 0.27749 R3 0.03177 0.03196 0.69224 R4 0.00119 0.00116 0.03177 0.27736 R5 0.00116 0.00119 0.03196 0.01215 0.27749 A1 0.00114 0.00109 -0.03538 -0.00074 -0.00074 A2 0.01907 -0.02033 0.01753 0.00207 -0.00135 A3 -0.02021 0.01923 0.01784 -0.00133 0.00209 A4 0.00207 -0.00135 0.01753 0.01907 -0.02033 A5 -0.00133 0.00209 0.01784 -0.02021 0.01923 A6 -0.00074 -0.00074 -0.03538 0.00114 0.00109 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 0.05930 A2 -0.02950 0.07740 A3 -0.02981 -0.04791 0.07771 A4 -0.00154 0.00321 -0.00167 0.07740 A5 -0.00155 -0.00167 0.00322 -0.04791 0.07771 A6 0.00310 -0.00154 -0.00155 -0.02950 -0.02981 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 0.05930 D1 0.00000 0.03562 D2 0.00000 0.00508 0.02699 D3 0.00000 0.00508 -0.01678 0.02699 D4 0.00000 -0.02547 0.00514 0.00514 0.03574 ITU= 0 Eigenvalues --- 0.02043 0.04377 0.06115 0.08426 0.08714 Eigenvalues --- 0.11211 0.11790 0.27370 0.27776 0.28254 Eigenvalues --- 0.28728 0.70809 RFO step: Lambda=-4.95729534D-03 EMin= 2.04272470D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04898578 RMS(Int)= 0.00181660 Iteration 2 RMS(Cart)= 0.00185528 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.28D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00442 0.00000 0.02147 0.02147 2.04348 R2 2.02201 0.00468 0.00000 0.02156 0.02156 2.04357 R3 2.56096 -0.02377 0.00000 -0.05556 -0.05556 2.50539 R4 2.02201 0.00442 0.00000 0.02147 0.02147 2.04348 R5 2.02201 0.00468 0.00000 0.02156 0.02156 2.04357 A1 2.09241 -0.00938 0.00000 -0.11523 -0.11523 1.97719 A2 2.09836 0.00430 0.00000 0.05493 0.05493 2.15329 A3 2.09241 0.00507 0.00000 0.06030 0.06030 2.15271 A4 2.09836 0.00430 0.00000 0.05493 0.05493 2.15329 A5 2.09241 0.00507 0.00000 0.06030 0.06030 2.15271 A6 2.09241 -0.00938 0.00000 -0.11523 -0.11523 1.97719 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 0.023766 0.000450 NO RMS Force 0.007798 0.000300 NO Maximum Displacement 0.094907 0.001800 NO RMS Displacement 0.049467 0.001200 NO Predicted change in Energy=-2.589690D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.129793 -1.178689 0.000000 2 1 0 -1.644761 -2.145169 0.000000 3 1 0 -3.209338 -1.242173 0.000000 4 6 0 -1.467379 -0.030235 0.000000 5 1 0 -1.952411 0.936246 0.000000 6 1 0 -0.387833 0.033249 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081360 0.000000 3 H 1.081411 1.806462 0.000000 4 C 1.325797 2.122360 2.122078 0.000000 5 H 2.122360 3.096735 2.515030 1.081360 0.000000 6 H 2.122078 2.515030 3.096384 1.081411 1.806462 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 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 0.662899 0.000000 2 1 0 0.903039 1.257761 0.000000 3 1 0 -0.903423 1.257269 0.000000 4 6 0 0.000000 -0.662899 0.000000 5 1 0 -0.903039 -1.257761 0.000000 6 1 0 0.903423 -1.257269 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 153.6647977 29.8664371 25.0062068 Standard basis: VSTO-6G (5D, 7F) There are 5 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of BG symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 5 symmetry adapted cartesian basis functions of BU symmetry. There are 5 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of BG symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 5 symmetry adapted basis functions of BU symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.5085098386 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= 1.00D+00 NBF= 5 1 1 5 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 5 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\ethene_optMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000543 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (BU) (AG) (AG) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884413. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=4 I1= 1 I= 8 J= 3 Cut=1.00D-07 Err=3.33D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.251196555607E-01 A.U. after 9 cycles NFock= 8 Conv=0.16D-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 -0.001036489 -0.001655782 0.000000000 2 1 -0.000229372 -0.000383800 0.000000000 3 1 -0.000215846 -0.000423075 0.000000000 4 6 0.001036489 0.001655782 0.000000000 5 1 0.000229372 0.000383800 0.000000000 6 1 0.000215846 0.000423075 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001655782 RMS 0.000686490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002873554 RMS 0.000789698 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.53D-03 DEPred=-2.59D-03 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 2.12D-01 DXNew= 5.0454D-01 6.3498D-01 Trust test= 9.77D-01 RLast= 2.12D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.27699 R2 0.01177 0.27709 R3 0.03049 0.03056 0.72022 R4 0.00082 0.00077 0.03049 0.27699 R5 0.00077 0.00079 0.03056 0.01177 0.27709 A1 0.00163 0.00161 -0.03110 -0.00024 -0.00022 A2 0.01886 -0.02054 0.01546 0.00186 -0.00157 A3 -0.02049 0.01894 0.01564 -0.00162 0.00179 A4 0.00186 -0.00157 0.01546 0.01886 -0.02054 A5 -0.00162 0.00179 0.01564 -0.02049 0.01894 A6 -0.00024 -0.00022 -0.03110 0.00163 0.00161 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 0.05884 A2 -0.02933 0.07734 A3 -0.02952 -0.04802 0.07753 A4 -0.00137 0.00315 -0.00178 0.07734 A5 -0.00127 -0.00178 0.00305 -0.04802 0.07753 A6 0.00264 -0.00137 -0.00127 -0.02933 -0.02952 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 0.05884 D1 0.00000 0.03562 D2 0.00000 0.00508 0.02699 D3 0.00000 0.00508 -0.01678 0.02699 D4 0.00000 -0.02547 0.00514 0.00514 0.03574 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02043 0.04377 0.06115 0.08426 0.08735 Eigenvalues --- 0.11211 0.11789 0.27370 0.27775 0.28236 Eigenvalues --- 0.28728 0.73311 RFO step: Lambda=-1.70516405D-05 EMin= 2.04272470D-02 Quartic linear search produced a step of 0.00917. Iteration 1 RMS(Cart)= 0.00331520 RMS(Int)= 0.00000294 Iteration 2 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.57D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04348 0.00024 0.00020 0.00036 0.00055 2.04403 R2 2.04357 0.00024 0.00020 0.00027 0.00047 2.04404 R3 2.50539 0.00287 -0.00051 0.00381 0.00330 2.50870 R4 2.04348 0.00024 0.00020 0.00036 0.00055 2.04403 R5 2.04357 0.00024 0.00020 0.00027 0.00047 2.04404 A1 1.97719 -0.00054 -0.00106 -0.00361 -0.00467 1.97252 A2 2.15329 0.00023 0.00050 0.00157 0.00207 2.15536 A3 2.15271 0.00030 0.00055 0.00204 0.00260 2.15531 A4 2.15329 0.00023 0.00050 0.00157 0.00207 2.15536 A5 2.15271 0.00030 0.00055 0.00204 0.00260 2.15531 A6 1.97719 -0.00054 -0.00106 -0.00361 -0.00467 1.97252 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 0.002874 0.000450 NO RMS Force 0.000790 0.000300 NO Maximum Displacement 0.006324 0.001800 NO RMS Displacement 0.003315 0.001200 NO Predicted change in Energy=-8.785846D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.130323 -1.179391 0.000000 2 1 0 -1.647318 -2.147215 0.000000 3 1 0 -3.209957 -1.245519 0.000000 4 6 0 -1.466849 -0.029532 0.000000 5 1 0 -1.949853 0.938291 0.000000 6 1 0 -0.387214 0.036596 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081654 0.000000 3 H 1.081658 1.804133 0.000000 4 C 1.327544 2.125358 2.125336 0.000000 5 H 2.125358 3.100302 2.521287 1.081654 0.000000 6 H 2.125336 2.521287 3.100274 1.081658 1.804133 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 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 0.663772 0.000000 2 1 0 0.902050 1.260664 0.000000 3 1 0 -0.902082 1.260624 0.000000 4 6 0 0.000000 -0.663772 0.000000 5 1 0 -0.902050 -1.260664 0.000000 6 1 0 0.902082 -1.260624 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0618290 29.7616570 24.9431420 Standard basis: VSTO-6G (5D, 7F) There are 5 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of BG symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 5 symmetry adapted cartesian basis functions of BU symmetry. There are 5 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of BG symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 5 symmetry adapted basis functions of BU symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4965120127 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= 1.00D+00 NBF= 5 1 1 5 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 5 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\ethene_optMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000057 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (BU) (AG) (AG) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884413. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=4 I1= 1 I= 8 J= 3 Cut=1.00D-07 Err=3.20D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.251114025443E-01 A.U. after 7 cycles NFock= 6 Conv=0.17D-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 0.000123008 0.000225062 0.000000000 2 1 0.000006275 0.000003546 0.000000000 3 1 0.000000351 0.000004606 0.000000000 4 6 -0.000123008 -0.000225062 0.000000000 5 1 -0.000006275 -0.000003546 0.000000000 6 1 -0.000000351 -0.000004606 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225062 RMS 0.000085542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266787 RMS 0.000068992 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.25D-06 DEPred=-8.79D-06 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 8.81D-03 DXNew= 8.4853D-01 2.6424D-02 Trust test= 9.39D-01 RLast= 8.81D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.27682 R2 0.01160 0.27692 R3 0.03200 0.03211 0.77871 R4 0.00065 0.00060 0.03200 0.27682 R5 0.00060 0.00063 0.03211 0.01160 0.27692 A1 0.00188 0.00184 -0.03602 0.00000 0.00001 A2 0.01880 -0.02060 0.01816 0.00180 -0.00162 A3 -0.02068 0.01876 0.01786 -0.00180 0.00161 A4 0.00180 -0.00162 0.01816 0.01880 -0.02060 A5 -0.00180 0.00161 0.01786 -0.02068 0.01876 A6 0.00000 0.00001 -0.03602 0.00188 0.00184 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.05860 A2 -0.02932 0.07739 A3 -0.02928 -0.04806 0.07734 A4 -0.00137 0.00320 -0.00183 0.07739 A5 -0.00103 -0.00183 0.00286 -0.04806 0.07734 A6 0.00240 -0.00137 -0.00103 -0.02932 -0.02928 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 0.05860 D1 0.00000 0.03562 D2 0.00000 0.00508 0.02699 D3 0.00000 0.00508 -0.01678 0.02699 D4 0.00000 -0.02547 0.00514 0.00514 0.03574 ITU= 1 1 0 Eigenvalues --- 0.02043 0.04377 0.06115 0.08426 0.08548 Eigenvalues --- 0.11211 0.11784 0.27370 0.27775 0.28208 Eigenvalues --- 0.28728 0.79237 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.13209796D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94644 0.05356 Iteration 1 RMS(Cart)= 0.00008713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.54D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04403 0.00000 -0.00003 0.00007 0.00004 2.04407 R2 2.04404 0.00000 -0.00003 0.00006 0.00003 2.04407 R3 2.50870 -0.00027 -0.00018 -0.00018 -0.00036 2.50834 R4 2.04403 0.00000 -0.00003 0.00007 0.00004 2.04407 R5 2.04404 0.00000 -0.00003 0.00006 0.00003 2.04407 A1 1.97252 0.00001 0.00025 -0.00030 -0.00005 1.97247 A2 2.15536 -0.00001 -0.00011 0.00012 0.00001 2.15536 A3 2.15531 0.00000 -0.00014 0.00019 0.00005 2.15536 A4 2.15536 -0.00001 -0.00011 0.00012 0.00001 2.15536 A5 2.15531 0.00000 -0.00014 0.00019 0.00005 2.15536 A6 1.97252 0.00001 0.00025 -0.00030 -0.00005 1.97247 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 0.000267 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.000163 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-4.696863D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0817 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0817 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3275 -DE/DX = -0.0003 ! ! R4 R(4,5) 1.0817 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0817 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.0171 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4928 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.4901 -DE/DX = 0.0 ! ! A4 A(1,4,5) 123.4928 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.4901 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.0171 -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 -2.130323 -1.179391 0.000000 2 1 0 -1.647318 -2.147215 0.000000 3 1 0 -3.209957 -1.245519 0.000000 4 6 0 -1.466849 -0.029532 0.000000 5 1 0 -1.949853 0.938291 0.000000 6 1 0 -0.387214 0.036596 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081654 0.000000 3 H 1.081658 1.804133 0.000000 4 C 1.327544 2.125358 2.125336 0.000000 5 H 2.125358 3.100302 2.521287 1.081654 0.000000 6 H 2.125336 2.521287 3.100274 1.081658 1.804133 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 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 0.663772 0.000000 2 1 0 0.902050 1.260664 0.000000 3 1 0 -0.902082 1.260624 0.000000 4 6 0 0.000000 -0.663772 0.000000 5 1 0 -0.902050 -1.260664 0.000000 6 1 0 0.902082 -1.260624 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0618290 29.7616570 24.9431420 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (BU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -0.98709 -0.75699 -0.58857 -0.53150 -0.44266 Alpha occ. eigenvalues -- -0.39224 Alpha virt. eigenvalues -- 0.04252 0.20069 0.21093 0.23159 0.23859 Alpha virt. eigenvalues -- 0.23911 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (BU)--O (AG)--O (AG)--O Eigenvalues -- -0.98709 -0.75699 -0.58857 -0.53150 -0.44266 1 1 C 1S 0.60029 0.44486 0.00000 -0.00206 0.00000 2 1PX 0.00000 0.00000 0.56013 0.00001 0.50517 3 1PY -0.18413 0.32481 0.00000 0.61367 -0.00002 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.22994 0.31353 0.30517 0.24841 0.34985 6 3 H 1S 0.22994 0.31352 -0.30517 0.24838 -0.34987 7 4 C 1S 0.60029 -0.44486 0.00000 -0.00206 0.00000 8 1PX 0.00000 0.00000 0.56013 -0.00001 -0.50517 9 1PY 0.18413 0.32481 0.00000 -0.61367 0.00002 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.22994 -0.31353 -0.30517 0.24841 0.34985 12 6 H 1S 0.22994 -0.31352 0.30517 0.24838 -0.34987 6 7 8 9 10 (AU)--O (BG)--V (BU)--V (BU)--V (BU)--V Eigenvalues -- -0.39224 0.04252 0.20069 0.21093 0.23159 1 1 C 1S 0.00000 0.00000 0.00003 -0.06027 0.54632 2 1PX 0.00000 0.00000 0.43158 0.00006 -0.00002 3 1PY 0.00000 0.00000 -0.00010 0.59581 -0.19876 4 1PZ 0.70711 0.70711 0.00000 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 -0.39604 -0.26593 -0.28462 6 3 H 1S 0.00000 0.00000 0.39610 -0.26581 -0.28465 7 4 C 1S 0.00000 0.00000 -0.00003 0.06027 -0.54632 8 1PX 0.00000 0.00000 0.43158 0.00006 -0.00002 9 1PY 0.00000 0.00000 -0.00010 0.59581 -0.19876 10 1PZ 0.70711 -0.70711 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.39604 0.26593 0.28462 12 6 H 1S 0.00000 0.00000 -0.39610 0.26581 0.28465 11 12 (AG)--V (AG)--V Eigenvalues -- 0.23859 0.23911 1 1 C 1S -0.00052 0.37369 2 1PX 0.49478 0.00069 3 1PY -0.00041 0.29917 4 1PZ 0.00000 0.00000 5 2 H 1S -0.35669 -0.36851 6 3 H 1S 0.35773 -0.36750 7 4 C 1S -0.00052 0.37369 8 1PX -0.49478 -0.00069 9 1PY 0.00041 -0.29917 10 1PZ 0.00000 0.00000 11 5 H 1S -0.35669 -0.36851 12 6 H 1S 0.35773 -0.36750 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11652 2 1PX 0.00000 1.13788 3 1PY 0.06540 0.00000 1.03200 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.55400 0.69534 0.42387 0.00000 0.85680 6 3 H 1S 0.55399 -0.69535 0.42385 0.00000 -0.00532 7 4 C 1S 0.32490 0.00000 -0.51258 0.00000 -0.00391 8 1PX 0.00000 0.11709 0.00001 0.00000 -0.01161 9 1PY 0.51258 0.00001 -0.61000 0.00000 -0.01652 10 1PZ 0.00000 0.00000 0.00000 1.00000 0.00000 11 5 H 1S -0.00391 0.01161 0.01652 0.00000 0.09110 12 6 H 1S -0.00391 -0.01161 0.01652 0.00000 -0.02600 6 7 8 9 10 6 3 H 1S 0.85680 7 4 C 1S -0.00391 1.11652 8 1PX 0.01161 0.00000 1.13788 9 1PY -0.01652 -0.06540 0.00000 1.03200 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00000 11 5 H 1S -0.02600 0.55400 -0.69534 -0.42387 0.00000 12 6 H 1S 0.09110 0.55399 0.69535 -0.42385 0.00000 11 12 11 5 H 1S 0.85680 12 6 H 1S -0.00532 0.85680 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11652 2 1PX 0.00000 1.13788 3 1PY 0.00000 0.00000 1.03200 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85680 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85680 7 4 C 1S 0.00000 1.11652 8 1PX 0.00000 0.00000 1.13788 9 1PY 0.00000 0.00000 0.00000 1.03200 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 11 5 H 1S 0.85680 12 6 H 1S 0.00000 0.85680 Gross orbital populations: 1 1 1 C 1S 1.11652 2 1PX 1.13788 3 1PY 1.03200 4 1PZ 1.00000 5 2 H 1S 0.85680 6 3 H 1S 0.85680 7 4 C 1S 1.11652 8 1PX 1.13788 9 1PY 1.03200 10 1PZ 1.00000 11 5 H 1S 0.85680 12 6 H 1S 0.85680 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286399 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856799 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856801 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.286399 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856799 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856801 Mulliken charges: 1 1 C -0.286399 2 H 0.143201 3 H 0.143199 4 C -0.286399 5 H 0.143201 6 H 0.143199 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= 2.749651201273D+01 E-N=-4.055957109062D+01 KE=-6.985148587746D+00 Symmetry AG KE=-3.704675699808D+00 Symmetry BG KE= 0.000000000000D+00 Symmetry AU KE=-6.935244781398D-01 Symmetry BU KE=-2.586948409798D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -0.987092 -0.958160 2 (BU)--O -0.756987 -0.745473 3 (BU)--O -0.588569 -0.548001 4 (AG)--O -0.531496 -0.456674 5 (AG)--O -0.442661 -0.437504 6 (AU)--O -0.392235 -0.346762 7 (BG)--V 0.042522 -0.210585 8 (BU)--V 0.200693 -0.204035 9 (BU)--V 0.210931 -0.126956 10 (BU)--V 0.231586 -0.191094 11 (AG)--V 0.238591 -0.160114 12 (AG)--V 0.239109 -0.189471 Total kinetic energy from orbitals=-6.985148587746D+00 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|C2H4|FHT14|12-Feb-2018|0| |# opt=calcfc pm6 geom=connectivity integral=grid=ultrafine pop=full g fprint||ethene_optMO||0,1|C,-2.1303225155,-1.179391495,0.|H,-1.6473182 805,-2.1472145031,0.|H,-3.209957448,-1.2455194413,0.|C,-1.4668489558,- 0.029532105,0.|H,-1.9498531907,0.9382909031,0.|H,-0.3872140233,0.03659 58413,0.||Version=EM64W-G09RevD.01|State=1-AG|HF=0.0251114|RMSD=1.672e -009|RMSF=8.554e-005|Dipole=0.,0.,0.|PG=C02H [SGH(C2H4)]||@ THE MOLECULE ALSO HAS A BODY. WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 12 10:33:14 2018.