Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1244. 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 14-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\ethene_op 1.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------- 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=1,25=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=2,8=2,9=2,10=2,28=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=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 -4.02477 0.41796 0. H -3.4916 -0.50975 0. H -5.09477 0.41796 0. C -3.34949 1.59293 0. H -2.2795 1.59505 0. H -3.88633 2.51852 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) 120.0 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 120.0 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 120.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.024768 0.417957 0.000000 2 1 0 -3.491604 -0.509748 0.000000 3 1 0 -5.094768 0.417957 0.000000 4 6 0 -3.349493 1.592934 0.000000 5 1 0 -2.279496 1.595053 0.000000 6 1 0 -3.886328 2.518520 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 2.105120 2.428867 3.051445 1.070000 0.000000 6 H 2.105120 3.053885 2.423364 1.070000 1.853294 6 6 H 0.000000 Stoichiometry C2H4 Framework group CS[SG(C2H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000199 0.677486 0.000000 2 1 0 0.924720 1.216152 0.000000 3 1 0 -0.927506 1.210649 0.000000 4 6 0 0.000199 -0.677714 0.000000 5 1 0 0.926846 -1.212714 0.000000 6 1 0 -0.926448 -1.212714 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.0807807 29.8132133 24.7600124 Standard basis: VSTO-6G (5D, 7F) There are 10 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 10 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.5021648007 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= 1.41D+00 NBF= 10 2 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 10 2 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 11 J= 4 Cut=1.00D-07 Err=4.58D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.276777314538E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-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=867411. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 21. LinEq1: Iter= 0 NonCon= 18 RMS=3.78D-02 Max=1.44D-01 NDo= 18 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 18 RMS=3.67D-03 Max=1.72D-02 NDo= 21 LinEq1: Iter= 2 NonCon= 18 RMS=2.81D-04 Max=1.19D-03 NDo= 21 LinEq1: Iter= 3 NonCon= 18 RMS=2.40D-05 Max=9.72D-05 NDo= 21 LinEq1: Iter= 4 NonCon= 18 RMS=2.33D-06 Max=7.17D-06 NDo= 21 LinEq1: Iter= 5 NonCon= 16 RMS=2.43D-07 Max=8.49D-07 NDo= 21 LinEq1: Iter= 6 NonCon= 10 RMS=2.60D-08 Max=6.80D-08 NDo= 21 LinEq1: Iter= 7 NonCon= 0 RMS=2.30D-09 Max=8.57D-09 NDo= 21 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 (A') (A') (A') (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -0.98678 -0.75225 -0.60022 -0.51927 -0.45528 Alpha occ. eigenvalues -- -0.38745 Alpha virt. eigenvalues -- 0.03709 0.20268 0.20973 0.23202 0.23652 Alpha virt. eigenvalues -- 0.24334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.287806 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856053 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856307 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.287584 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856137 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856113 Mulliken charges: 1 1 C -0.287806 2 H 0.143947 3 H 0.143693 4 C -0.287584 5 H 0.143863 6 H 0.143887 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000166 4 C 0.000166 APT charges: 1 1 C -0.287806 2 H 0.143947 3 H 0.143693 4 C -0.287584 5 H 0.143863 6 H 0.143887 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000166 4 C 0.000166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0017 Y= 0.0008 Z= 0.0000 Tot= 0.0019 N-N= 2.750216480075D+01 E-N=-4.056090313459D+01 KE=-6.985571114916D+00 Symmetry A' KE=-6.298673672708D+00 Symmetry A" KE=-6.868974422083D-01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 7.847 0.007 20.942 0.000 0.000 2.238 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 0.019864048 0.035035134 0.000000000 2 1 -0.003665205 -0.007224109 0.000000000 3 1 -0.004671279 -0.007146138 0.000000000 4 6 -0.019918057 -0.035243452 0.000000000 5 1 0.004544627 0.007101498 0.000000000 6 1 0.003845865 0.007477068 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.035243452 RMS 0.014026092 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023660744 RMS 0.007797153 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 0.27748 R3 0.03178 0.03196 0.69231 R4 0.00116 0.00119 0.03190 0.27743 R5 0.00119 0.00116 0.03189 0.01213 0.27742 A1 0.00114 0.00109 -0.03538 -0.00074 -0.00074 A2 0.01907 -0.02032 0.01750 -0.00135 0.00207 A3 -0.02021 0.01923 0.01788 0.00208 -0.00133 A4 -0.00134 0.00208 0.01768 0.01918 -0.02026 A5 0.00208 -0.00134 0.01775 -0.02027 0.01917 A6 -0.00074 -0.00074 -0.03543 0.00109 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 0.05931 A2 -0.02949 0.07740 A3 -0.02982 -0.04791 0.07773 A4 -0.00154 -0.00168 0.00322 0.07763 A5 -0.00156 0.00321 -0.00165 -0.04799 0.07765 A6 0.00310 -0.00153 -0.00157 -0.02964 -0.02966 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 0.02700 D2 0.00000 0.00505 0.03569 D3 0.00000 0.00514 -0.02551 0.03575 D4 0.00000 -0.01681 0.00514 0.00510 0.02705 ITU= 0 Eigenvalues --- 0.02043 0.04383 0.06123 0.08425 0.08714 Eigenvalues --- 0.11220 0.11797 0.27372 0.27778 0.28252 Eigenvalues --- 0.28726 0.70818 RFO step: Lambda=-5.00601282D-03 EMin= 2.04262803D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04943555 RMS(Int)= 0.00184455 Iteration 2 RMS(Cart)= 0.00188221 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.60D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00444 0.00000 0.02146 0.02146 2.04347 R2 2.02201 0.00467 0.00000 0.02156 0.02156 2.04356 R3 2.56096 -0.02366 0.00000 -0.05555 -0.05555 2.50541 R4 2.02201 0.00456 0.00000 0.02150 0.02150 2.04351 R5 2.02201 0.00454 0.00000 0.02150 0.02150 2.04351 A1 2.09241 -0.00938 0.00000 -0.11516 -0.11516 1.97725 A2 2.09836 0.00432 0.00000 0.05492 0.05492 2.15328 A3 2.09241 0.00507 0.00000 0.06024 0.06024 2.15265 A4 2.09440 0.00479 0.00000 0.05855 0.05855 2.15295 A5 2.09440 0.00476 0.00000 0.05851 0.05851 2.15290 A6 2.09440 -0.00955 0.00000 -0.11706 -0.11706 1.97734 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.023661 0.000450 NO RMS Force 0.007797 0.000300 NO Maximum Displacement 0.096920 0.001800 NO RMS Displacement 0.049922 0.001200 NO Predicted change in Energy=-2.616635D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.018435 0.430933 0.000000 2 1 0 -3.532640 -0.535163 0.000000 3 1 0 -5.097930 0.366669 0.000000 4 6 0 -3.356912 1.579908 0.000000 5 1 0 -2.277463 1.644486 0.000000 6 1 0 -3.843076 2.545839 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081359 0.000000 3 H 1.081407 1.806497 0.000000 4 C 1.325804 2.122359 2.122050 0.000000 5 H 2.122191 2.515221 3.096426 1.081379 0.000000 6 H 2.122164 3.096602 2.514646 1.081378 1.806539 6 6 H 0.000000 Stoichiometry C2H4 Framework group CS[SG(C2H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000027 0.662897 0.000000 2 1 0 0.903071 1.257749 0.000000 3 1 0 -0.903426 1.257214 0.000000 4 6 0 0.000027 -0.662907 0.000000 5 1 0 0.903284 -1.257473 0.000000 6 1 0 -0.903255 -1.257432 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 153.6552557 29.8671016 25.0064199 Standard basis: VSTO-6G (5D, 7F) There are 10 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 10 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.5085566483 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= 1.41D+00 NBF= 10 2 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 10 2 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\ethene_op1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000271 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 11 J= 4 Cut=1.00D-07 Err=5.22D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.251197939749E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-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 -0.001008941 -0.001663408 0.000000000 2 1 -0.000232202 -0.000386471 0.000000000 3 1 -0.000216494 -0.000428468 0.000000000 4 6 0.000988067 0.001663210 0.000000000 5 1 0.000218514 0.000416239 0.000000000 6 1 0.000251057 0.000398897 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001663408 RMS 0.000683306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002875100 RMS 0.000791471 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= -2.56D-03 DEPred=-2.62D-03 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 5.0454D-01 6.3920D-01 Trust test= 9.78D-01 RLast= 2.13D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.27700 R2 0.01177 0.27709 R3 0.03049 0.03056 0.72002 R4 0.00078 0.00080 0.03056 0.27704 R5 0.00081 0.00077 0.03057 0.01174 0.27703 A1 0.00163 0.00160 -0.03112 -0.00024 -0.00023 A2 0.01886 -0.02054 0.01542 -0.00156 0.00186 A3 -0.02049 0.01894 0.01570 0.00179 -0.00162 A4 -0.00158 0.00182 0.01549 0.01892 -0.02052 A5 0.00183 -0.00160 0.01559 -0.02052 0.01892 A6 -0.00024 -0.00022 -0.03108 0.00160 0.00160 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 0.05885 A2 -0.02932 0.07734 A3 -0.02953 -0.04802 0.07755 A4 -0.00131 -0.00176 0.00307 0.07751 A5 -0.00133 0.00313 -0.00180 -0.04810 0.07753 A6 0.00264 -0.00137 -0.00128 -0.02941 -0.02943 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 0.02700 D2 0.00000 0.00505 0.03569 D3 0.00000 0.00514 -0.02551 0.03575 D4 0.00000 -0.01681 0.00514 0.00510 0.02705 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02043 0.04383 0.06123 0.08425 0.08735 Eigenvalues --- 0.11220 0.11797 0.27372 0.27778 0.28235 Eigenvalues --- 0.28726 0.73293 RFO step: Lambda=-1.72358020D-05 EMin= 2.04262803D-02 Quartic linear search produced a step of 0.01001. Iteration 1 RMS(Cart)= 0.00336713 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.75D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04347 0.00024 0.00021 0.00034 0.00056 2.04403 R2 2.04356 0.00024 0.00022 0.00026 0.00047 2.04404 R3 2.50541 0.00288 -0.00056 0.00385 0.00329 2.50870 R4 2.04351 0.00024 0.00022 0.00031 0.00052 2.04403 R5 2.04351 0.00024 0.00022 0.00031 0.00052 2.04403 A1 1.97725 -0.00054 -0.00115 -0.00358 -0.00473 1.97253 A2 2.15328 0.00024 0.00055 0.00153 0.00208 2.15536 A3 2.15265 0.00031 0.00060 0.00204 0.00265 2.15530 A4 2.15295 0.00027 0.00059 0.00180 0.00239 2.15534 A5 2.15290 0.00028 0.00059 0.00184 0.00242 2.15533 A6 1.97734 -0.00055 -0.00117 -0.00364 -0.00481 1.97252 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002875 0.000450 NO RMS Force 0.000791 0.000300 NO Maximum Displacement 0.006595 0.001800 NO RMS Displacement 0.003367 0.001200 NO Predicted change in Energy=-8.925991D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.018978 0.430226 0.000000 2 1 0 -3.535145 -0.537183 0.000000 3 1 0 -5.098556 0.363179 0.000000 4 6 0 -3.356494 1.580656 0.000000 5 1 0 -2.276922 1.647744 0.000000 6 1 0 -3.840361 2.548050 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081653 0.000000 3 H 1.081658 1.804136 0.000000 4 C 1.327545 2.125361 2.125331 0.000000 5 H 2.125350 2.521315 3.100279 1.081655 0.000000 6 H 2.125343 3.100293 2.521253 1.081655 1.804133 6 6 H 0.000000 Stoichiometry C2H4 Framework group CS[SG(C2H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000003 0.663773 0.000000 2 1 0 0.902051 1.260667 0.000000 3 1 0 -0.902085 1.260616 0.000000 4 6 0 0.000003 -0.663772 0.000000 5 1 0 0.902065 -1.260648 0.000000 6 1 0 -0.902067 -1.260637 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0616110 29.7616644 24.9431415 Standard basis: VSTO-6G (5D, 7F) There are 10 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 10 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4965139562 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= 1.41D+00 NBF= 10 2 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 10 2 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\ethene_op1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000029 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 11 J= 5 Cut=1.00D-07 Err=3.30D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.251114028277E-01 A.U. after 8 cycles NFock= 7 Conv=0.97D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125103 0.000225358 0.000000000 2 1 0.000006254 0.000003482 0.000000000 3 1 0.000000248 0.000003994 0.000000000 4 6 -0.000126976 -0.000224330 0.000000000 5 1 0.000000278 -0.000006035 0.000000000 6 1 -0.000004907 -0.000002467 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225358 RMS 0.000085964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267445 RMS 0.000069151 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= -8.39D-06 DEPred=-8.93D-06 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 8.97D-03 DXNew= 8.4853D-01 2.6895D-02 Trust test= 9.40D-01 RLast= 8.97D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.27683 R2 0.01160 0.27693 R3 0.03201 0.03212 0.77810 R4 0.00061 0.00063 0.03206 0.27687 R5 0.00064 0.00060 0.03205 0.01157 0.27685 A1 0.00187 0.00184 -0.03605 0.00001 0.00002 A2 0.01881 -0.02059 0.01820 -0.00161 0.00180 A3 -0.02068 0.01875 0.01785 0.00160 -0.00182 A4 -0.00170 0.00171 0.01809 0.01881 -0.02063 A5 0.00170 -0.00173 0.01802 -0.02066 0.01878 A6 0.00000 0.00001 -0.03611 0.00185 0.00185 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 0.05861 A2 -0.02933 0.07740 A3 -0.02927 -0.04807 0.07734 A4 -0.00121 -0.00174 0.00295 0.07747 A5 -0.00119 0.00313 -0.00193 -0.04816 0.07745 A6 0.00240 -0.00138 -0.00102 -0.02931 -0.02929 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 0.02700 D2 0.00000 0.00505 0.03569 D3 0.00000 0.00514 -0.02551 0.03575 D4 0.00000 -0.01681 0.00514 0.00510 0.02705 ITU= 1 1 0 Eigenvalues --- 0.02043 0.04383 0.06123 0.08425 0.08545 Eigenvalues --- 0.11218 0.11796 0.27372 0.27777 0.28205 Eigenvalues --- 0.28726 0.79179 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.17758040D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94734 0.05266 Iteration 1 RMS(Cart)= 0.00008720 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.50D-14 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 -0.00002 0.00006 0.00003 2.04407 R3 2.50870 -0.00027 -0.00017 -0.00019 -0.00036 2.50834 R4 2.04403 0.00000 -0.00003 0.00007 0.00004 2.04407 R5 2.04403 0.00000 -0.00003 0.00007 0.00004 2.04407 A1 1.97253 0.00001 0.00025 -0.00031 -0.00006 1.97247 A2 2.15536 -0.00001 -0.00011 0.00011 0.00000 2.15536 A3 2.15530 0.00000 -0.00014 0.00020 0.00006 2.15536 A4 2.15534 0.00000 -0.00013 0.00015 0.00002 2.15536 A5 2.15533 0.00000 -0.00013 0.00016 0.00003 2.15536 A6 1.97252 0.00001 0.00025 -0.00031 -0.00006 1.97246 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.000167 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-4.731595D-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) 113.0174 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.493 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.4896 -DE/DX = 0.0 ! ! A4 A(1,4,5) 123.4918 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.4911 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.0172 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.018978 0.430226 0.000000 2 1 0 -3.535145 -0.537183 0.000000 3 1 0 -5.098556 0.363179 0.000000 4 6 0 -3.356494 1.580656 0.000000 5 1 0 -2.276922 1.647744 0.000000 6 1 0 -3.840361 2.548050 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081653 0.000000 3 H 1.081658 1.804136 0.000000 4 C 1.327545 2.125361 2.125331 0.000000 5 H 2.125350 2.521315 3.100279 1.081655 0.000000 6 H 2.125343 3.100293 2.521253 1.081655 1.804133 6 6 H 0.000000 Stoichiometry C2H4 Framework group CS[SG(C2H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000003 0.663773 0.000000 2 1 0 0.902051 1.260667 0.000000 3 1 0 -0.902085 1.260616 0.000000 4 6 0 0.000003 -0.663772 0.000000 5 1 0 0.902065 -1.260648 0.000000 6 1 0 -0.902067 -1.260637 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0616110 29.7616644 24.9431415 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. 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 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 4.286400 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856800 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 -0.286400 5 H 0.143200 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= 2.749651395618D+01 E-N=-4.055957333315D+01 KE=-6.985149131683D+00 Symmetry A' KE=-6.291624845255D+00 Symmetry A" KE=-6.935242864280D-01 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RPM6|ZDO|C2H4|AR3015|14-Nov-2017|0 ||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine||Tit le Card Required||0,1|C,-4.018978267,0.4302258111,0.|H,-3.5351452219,- 0.5371825706,0.|H,-5.0985564327,0.3631787566,0.|C,-3.35649381,1.580656 2679,0.|H,-2.2769215113,1.6477436037,0.|H,-3.8403609571,2.5480499312,0 .||Version=EM64W-G09RevD.01|State=1-A'|HF=0.0251114|RMSD=9.722e-009|RM SF=8.596e-005|Dipole=-0.0000095,0.0000056,0.|PG=CS [SG(C2H4)]||@ IF AT FIRST YOU DON'T SUCCEED, TRY LOOKING IN THE WASTEBASKET FOR THE DIRECTIONS. Job cpu time: 0 days 0 hours 1 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 13:00:56 2017. 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\ethene_op1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.018978267,0.4302258111,0. H,0,-3.5351452219,-0.5371825706,0. H,0,-5.0985564327,0.3631787566,0. C,0,-3.35649381,1.5806562679,0. H,0,-2.2769215113,1.6477436037,0. H,0,-3.8403609571,2.5480499312,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0817 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0817 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3275 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0817 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0817 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.0174 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.493 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.4896 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 123.4918 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 123.4911 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 113.0172 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.018978 0.430226 0.000000 2 1 0 -3.535145 -0.537183 0.000000 3 1 0 -5.098556 0.363179 0.000000 4 6 0 -3.356494 1.580656 0.000000 5 1 0 -2.276922 1.647744 0.000000 6 1 0 -3.840361 2.548050 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081653 0.000000 3 H 1.081658 1.804136 0.000000 4 C 1.327545 2.125361 2.125331 0.000000 5 H 2.125350 2.521315 3.100279 1.081655 0.000000 6 H 2.125343 3.100293 2.521253 1.081655 1.804133 6 6 H 0.000000 Stoichiometry C2H4 Framework group CS[SG(C2H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000003 0.663773 0.000000 2 1 0 0.902051 1.260667 0.000000 3 1 0 -0.902085 1.260616 0.000000 4 6 0 0.000003 -0.663772 0.000000 5 1 0 0.902065 -1.260648 0.000000 6 1 0 -0.902067 -1.260637 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0616110 29.7616644 24.9431415 Standard basis: VSTO-6G (5D, 7F) There are 10 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 10 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4965139562 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= 1.41D+00 NBF= 10 2 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 10 2 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\ethene_op1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884447. 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) = 0.251114028278E-01 A.U. after 2 cycles NFock= 1 Conv=0.36D-09 -V/T= 1.0036 Range of M.O.s used for correlation: 1 12 NBasis= 12 NAE= 6 NBE= 6 NFC= 0 NFV= 0 NROrb= 12 NOA= 6 NOB= 6 NVA= 6 NVB= 6 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=867423. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 21. LinEq1: Iter= 0 NonCon= 21 RMS=5.41D-01 Max=2.89D+00 NDo= 21 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=4.94D-02 Max=1.77D-01 NDo= 21 LinEq1: Iter= 2 NonCon= 21 RMS=8.34D-03 Max=2.84D-02 NDo= 21 LinEq1: Iter= 3 NonCon= 20 RMS=7.37D-04 Max=4.25D-03 NDo= 21 LinEq1: Iter= 4 NonCon= 20 RMS=4.47D-05 Max=2.01D-04 NDo= 21 LinEq1: Iter= 5 NonCon= 18 RMS=5.18D-06 Max=2.24D-05 NDo= 21 LinEq1: Iter= 6 NonCon= 11 RMS=1.86D-07 Max=9.52D-07 NDo= 21 LinEq1: Iter= 7 NonCon= 0 RMS=2.05D-09 Max=7.71D-09 NDo= 21 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. Isotropic polarizability for W= 0.000000 14.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. 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 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 4.286400 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856800 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 -0.286400 5 H 0.143200 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 APT charges: 1 1 C -0.339231 2 H 0.169619 3 H 0.169612 4 C -0.339232 5 H 0.169616 6 H 0.169615 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C -0.000001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.749651395618D+01 E-N=-4.055957333379D+01 KE=-6.985149131585D+00 Symmetry A' KE=-6.291624845157D+00 Symmetry A" KE=-6.935242864280D-01 Exact polarizability: 11.796 0.000 28.988 0.000 0.000 3.424 Approx polarizability: 7.619 0.000 20.777 0.000 0.000 2.129 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.6092 -0.0004 -0.0002 -0.0001 15.6569 17.4481 Low frequencies --- 837.6263 868.8693 1048.7512 Diagonal vibrational polarizability: 1.2560686 0.8707488 3.3583460 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 A' A" A" Frequencies -- 837.6263 868.8693 1048.7512 Red. masses -- 1.0540 1.0078 1.5401 Frc consts -- 0.4357 0.4483 0.9980 IR Inten -- 22.5165 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.16 2 1 0.27 -0.42 0.00 0.00 0.00 0.50 0.00 0.00 -0.49 3 1 0.27 0.42 0.00 0.00 0.00 -0.50 0.00 0.00 -0.49 4 6 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 5 1 0.27 0.42 0.00 0.00 0.00 -0.50 0.00 0.00 0.49 6 1 0.27 -0.42 0.00 0.00 0.00 0.50 0.00 0.00 0.49 4 5 6 A" A' A' Frequencies -- 1067.7778 1131.3382 1323.7025 Red. masses -- 1.1607 1.5962 1.0103 Frc consts -- 0.7797 1.2037 1.0430 IR Inten -- 142.2834 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.16 0.00 0.00 0.00 0.01 0.00 2 1 0.00 0.00 0.50 -0.19 0.45 0.00 -0.27 0.42 0.00 3 1 0.00 0.00 0.50 -0.19 -0.45 0.00 0.27 0.42 0.00 4 6 0.00 0.00 -0.08 -0.16 0.00 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 0.50 0.19 0.45 0.00 -0.27 -0.42 0.00 6 1 0.00 0.00 0.50 0.19 -0.45 0.00 0.27 -0.42 0.00 7 8 9 A' A' A' Frequencies -- 1333.6685 1776.8484 2709.0664 Red. masses -- 1.1038 7.6157 1.0829 Frc consts -- 1.1567 14.1664 4.6825 IR Inten -- 26.2408 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 0.55 0.00 -0.06 0.00 0.00 2 1 0.31 -0.39 0.00 0.30 0.11 0.00 0.40 0.30 0.00 3 1 -0.31 -0.39 0.00 -0.30 0.11 0.00 0.40 -0.30 0.00 4 6 0.00 0.07 0.00 0.00 -0.55 0.00 0.06 0.00 0.00 5 1 -0.31 -0.39 0.00 0.30 -0.11 0.00 -0.40 0.30 0.00 6 1 0.31 -0.39 0.00 -0.30 -0.11 0.00 -0.40 -0.30 0.00 10 11 12 A' A' A' Frequencies -- 2742.9656 2783.7236 2788.6554 Red. masses -- 1.1050 1.0563 1.0551 Frc consts -- 4.8984 4.8228 4.8343 IR Inten -- 109.7153 0.0000 136.8941 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 2 1 -0.40 -0.30 0.00 0.42 0.27 0.00 -0.42 -0.28 0.00 3 1 -0.40 0.30 0.00 -0.42 0.27 0.00 0.42 -0.28 0.00 4 6 0.07 0.00 0.00 0.00 0.05 0.00 0.00 0.05 0.00 5 1 -0.40 0.30 0.00 0.42 -0.27 0.00 0.42 -0.28 0.00 6 1 -0.40 -0.30 0.00 -0.42 -0.27 0.00 -0.42 -0.28 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 28.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 11.71441 60.63979 72.35421 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 7.39378 1.42833 1.19708 Rotational constants (GHZ): 154.06161 29.76166 24.94314 Zero-point vibrational energy 122096.8 (Joules/Mol) 29.18184 (Kcal/Mol) Vibrational temperatures: 1205.16 1250.11 1508.92 1536.29 1627.74 (Kelvin) 1904.51 1918.85 2556.49 3897.74 3946.51 4005.15 4012.25 Zero-point correction= 0.046504 (Hartree/Particle) Thermal correction to Energy= 0.049568 Thermal correction to Enthalpy= 0.050512 Thermal correction to Gibbs Free Energy= 0.024333 Sum of electronic and zero-point Energies= 0.071616 Sum of electronic and thermal Energies= 0.074679 Sum of electronic and thermal Enthalpies= 0.075624 Sum of electronic and thermal Free Energies= 0.049444 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.104 8.285 55.100 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 18.581 Vibrational 29.327 2.324 0.592 Q Log10(Q) Ln(Q) Total Bot 0.642356D-11 -11.192224 -25.771048 Total V=0 0.157829D+11 10.198187 23.482193 Vib (Bot) 0.429080D-21 -21.367461 -49.200398 Vib (V=0) 0.105426D+01 0.022949 0.052843 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.256636D+04 3.409317 7.850243 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125103 0.000225358 0.000000000 2 1 0.000006254 0.000003482 0.000000000 3 1 0.000000248 0.000003994 0.000000000 4 6 -0.000126976 -0.000224331 0.000000000 5 1 0.000000278 -0.000006036 0.000000000 6 1 -0.000004907 -0.000002467 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225358 RMS 0.000085965 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000267445 RMS 0.000069151 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 0.27151 R2 0.01307 0.27151 R3 0.03150 0.03150 0.78702 R4 0.00098 0.00117 0.03150 0.27151 R5 0.00117 0.00098 0.03150 0.01307 0.27151 A1 0.00215 0.00215 -0.03311 -0.00064 -0.00064 A2 0.01854 -0.02069 0.01655 -0.00143 0.00207 A3 -0.02069 0.01855 0.01656 0.00207 -0.00143 A4 -0.00143 0.00207 0.01656 0.01854 -0.02069 A5 0.00207 -0.00143 0.01656 -0.02069 0.01854 A6 -0.00064 -0.00064 -0.03311 0.00215 0.00215 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 0.07325 A3 -0.02972 -0.04353 0.07325 A4 -0.00138 -0.00204 0.00342 0.07325 A5 -0.00138 0.00342 -0.00204 -0.04353 0.07325 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 0.02420 D2 0.00000 0.00523 0.03227 D3 0.00000 0.00523 -0.02182 0.03228 D4 0.00000 -0.01374 0.00523 0.00523 0.02420 ITU= 0 Eigenvalues --- 0.02092 0.03795 0.05409 0.08491 0.08828 Eigenvalues --- 0.10308 0.10996 0.26648 0.27092 0.27941 Eigenvalues --- 0.28255 0.79937 Angle between quadratic step and forces= 19.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.33D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04403 0.00000 0.00000 0.00004 0.00004 2.04407 R2 2.04404 0.00000 0.00000 0.00003 0.00003 2.04407 R3 2.50870 -0.00027 0.00000 -0.00035 -0.00035 2.50835 R4 2.04403 0.00000 0.00000 0.00004 0.00004 2.04407 R5 2.04403 0.00000 0.00000 0.00004 0.00004 2.04407 A1 1.97253 0.00001 0.00000 -0.00004 -0.00004 1.97248 A2 2.15536 -0.00001 0.00000 -0.00001 -0.00001 2.15535 A3 2.15530 0.00000 0.00000 0.00005 0.00005 2.15535 A4 2.15534 0.00000 0.00000 0.00001 0.00001 2.15535 A5 2.15533 0.00000 0.00000 0.00003 0.00003 2.15535 A6 1.97252 0.00001 0.00000 -0.00004 -0.00004 1.97248 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.000165 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-4.657058D-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) 113.0174 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.493 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.4896 -DE/DX = 0.0 ! ! A4 A(1,4,5) 123.4918 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.4911 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.0172 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RPM6|ZDO|C2H4|AR3015|14-Nov-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-4.018978267,0.4302258111,0.|H,-3.5351452219,-0. 5371825706,0.|H,-5.0985564327,0.3631787566,0.|C,-3.35649381,1.58065626 79,0.|H,-2.2769215113,1.6477436037,0.|H,-3.8403609571,2.5480499312,0.| |Version=EM64W-G09RevD.01|State=1-A'|HF=0.0251114|RMSD=3.631e-010|RMSF =8.596e-005|ZeroPoint=0.0465042|Thermal=0.0495681|Dipole=-0.0000095,0. 0000056,0.|DipoleDeriv=-0.3337176,0.0039771,0.,0.0039843,-0.3290977,0. ,0.,0.,-0.3548769,0.1065211,-0.0720103,0.,-0.0020029,0.2248955,0.,0.,0 .,0.1774394,0.2271941,0.0680301,0.,-0.0019822,0.1042051,0.,0.,0.,0.177 4377,-0.3337155,0.0039829,0.,0.0039805,-0.329102,0.,0.,0.,-0.3548774,0 .2271985,0.0680326,0.,-0.0019771,0.1042106,0.,0.,0.,0.1774392,0.106519 4,-0.0720133,0.,-0.0020036,0.2248874,0.,0.,0.,0.177438|Polar=16.0775,7 .4345995,24.7067657,0.,0.,3.4240295|HyperPolar=-0.0006077,0.0005778,-0 .0001919,-0.0001938,0.,0.,0.,0.000049,-0.000002,0.|PG=CS [SG(C2H4)]|NI mag=0||0.53385969,0.20680379,0.77390782,0.,0.,0.13153956,-0.07563290,0 .07876788,0.,0.08469734,0.07565590,-0.18454010,0.,-0.08541694,0.232804 55,0.,0.,-0.04341660,0.,0.,0.02303558,-0.22413991,-0.01051815,0.,-0.01 712327,0.00680047,0.,0.26965454,-0.00740687,-0.03603039,0.,0.02010897, -0.00150828,0.,0.02190987,0.04784761,0.,0.,-0.04341700,0.,0.,0.0086398 4,0.,0.,0.02303553,-0.21397757,-0.24740211,0.,0.00810682,0.00483950,0. ,-0.02821838,-0.03249178,0.,0.53386776,-0.24740127,-0.50113261,0.,-0.0 1141245,-0.04426251,0.,-0.01624063,-0.00794015,0.,0.20680867,0.7739001 7,0.,0.,-0.05707704,0.,0.,0.00618523,0.,0.,0.00618593,0.,0.,0.13153936 ,-0.02821627,-0.01623991,0.,0.00084058,-0.00069891,0.,-0.00101353,-0.0 0125257,0.,-0.22414095,-0.01052549,0.,0.26965437,-0.03249156,-0.007940 42,0.,-0.00086740,-0.00006841,0.,-0.00125262,-0.00230026,0.,-0.0074137 6,-0.03603105,0.,0.02191679,0.04784770,0.,0.,0.00618563,0.,0.,-0.00442 062,0.,0.,0.00997654,0.,0.,-0.04341696,0.,0.,0.02303547,0.00810690,-0. 01141150,0.,-0.00088857,-0.00118002,0.,0.00084061,-0.00086762,0.,-0.07 563774,0.07877118,0.,-0.01712415,0.02010855,0.,0.08470296,0.00484002,- 0.04426436,0.,-0.00118007,-0.00242520,0.,-0.00069892,-0.00006851,0.,0. 07565948,-0.18453391,0.,0.00680010,-0.00150755,0.,-0.08542061,0.232799 57,0.,0.,0.00618552,0.,0.,0.00997653,0.,0.,-0.00442088,0.,0.,-0.043416 44,0.,0.,0.00863989,0.,0.,0.02303535||-0.00012510,-0.00022536,0.,-0.00 000625,-0.00000348,0.,-0.00000025,-0.00000399,0.,0.00012698,0.00022433 ,0.,-0.00000028,0.00000604,0.,0.00000491,0.00000247,0.|||@ A MAN BEGINS CUTTING HIS WISDOM TEETH THE 1ST TIME HE BITES OFF MORE THAN HE CAN CHEW. Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 13:01:23 2017.