Entering Link 1 = C:\G09W\l1.exe PID= 8868. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevC.01 23-Sep-2011 07-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Yr3 Comp Lab\E1\E1 ethene opt-frq-MO PM6.chk ---------------------------------------------------------------------- # pop=full gfprint opt=calcfc freq pm6 geom=connectivity int=grid=ultr afine ---------------------------------------------------------------------- 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=-5/1,2,3; 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=1,7=6,13=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=15/3(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=15/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.85779 -1.04966 0. C 2.1837 -1.04966 0. H 0.2642 -0.12562 0. H 0.26417 -1.97368 -0.00002 H 2.77729 -1.9737 -0.00002 H 2.77732 -0.12565 0.00003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0983 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0983 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0983 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.7159 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.718 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 114.5661 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 122.7159 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 122.718 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 114.5661 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -179.9988 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0016 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -0.0002 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -179.9998 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 0.857788 -1.049661 0.000000 2 6 0 2.183704 -1.049661 0.000000 3 1 0 0.264203 -0.125623 0.000000 4 1 0 0.264172 -1.973675 -0.000022 5 1 0 2.777289 -1.973699 -0.000019 6 1 0 2.777320 -0.125647 0.000026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 1.098263 2.130353 1.848052 0.000000 5 H 2.130336 1.098267 3.119453 2.513117 0.000000 6 H 2.130353 1.098263 2.513117 3.119474 1.848052 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662958 0.000000 -0.000001 2 6 0 0.662958 0.000000 -0.000001 3 1 0 -1.256543 -0.924038 -0.000001 4 1 0 -1.256574 0.924014 0.000021 5 1 0 1.256543 0.924038 0.000018 6 1 0 1.256574 -0.924014 -0.000027 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8262404 29.8802187 24.8276164 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.252809057606 0.000000463528 -0.000001771618 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.252809057606 -0.000000463528 -0.000001771618 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 -2.374522790265 -1.746177877828 -0.000001771618 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -2.374580079651 1.746134281525 0.000039802357 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 11 - 11 2.374522790265 1.746177877828 0.000034133178 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 2.374580079651 -1.746134281525 -0.000050904498 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 12 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4063487320 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F NBF= 12 NBsUse= 12 1.00D-04 NBFU= 12 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. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=875096. SCF Done: E(RPM6) = 0.257754102802E-01 A.U. after 10 cycles Convg = 0.2090D-08 -V/T = 1.0037 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=800613. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 18 RMS=3.81D-02 Max=1.63D-01 AX will form 18 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 18 RMS=3.63D-03 Max=1.71D-02 LinEq1: Iter= 2 NonCon= 18 RMS=2.66D-04 Max=1.05D-03 LinEq1: Iter= 3 NonCon= 18 RMS=2.63D-05 Max=9.77D-05 LinEq1: Iter= 4 NonCon= 10 RMS=2.55D-06 Max=7.76D-06 LinEq1: Iter= 5 NonCon= 0 RMS=2.62D-07 Max=8.98D-07 Linear equations converged to 1.000D-06 1.000D-05 after 5 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -0.98071 -0.74598 -0.58762 -0.52561 -0.44072 Alpha occ. eigenvalues -- -0.39125 Alpha virt. eigenvalues -- 0.04411 0.19861 0.20856 0.23061 0.23354 Alpha virt. eigenvalues -- 0.23689 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.98071 -0.74598 -0.58762 -0.52561 -0.44072 1 1 C 1S 0.60141 0.44668 0.00000 -0.00574 0.00000 2 1PX 0.19046 -0.32623 0.00000 0.61201 0.00001 3 1PY 0.00000 0.00000 0.55927 -0.00001 0.50383 4 1PZ 0.00000 0.00000 0.00001 0.00000 -0.00001 5 2 C 1S 0.60141 -0.44668 0.00000 -0.00574 0.00000 6 1PX -0.19046 -0.32623 0.00000 -0.61201 -0.00001 7 1PY 0.00000 0.00000 0.55927 0.00001 -0.50383 8 1PZ 0.00000 0.00000 0.00001 0.00000 -0.00002 9 3 H 1S 0.22586 0.31148 -0.30596 -0.25040 -0.35084 10 4 H 1S 0.22586 0.31149 0.30595 -0.25042 0.35082 11 5 H 1S 0.22586 -0.31148 0.30596 -0.25040 -0.35084 12 6 H 1S 0.22586 -0.31149 -0.30595 -0.25042 0.35082 6 7 8 9 10 O V V V V Eigenvalues -- -0.39125 0.04411 0.19861 0.20856 0.23061 1 1 C 1S 0.00000 0.00000 0.00002 -0.03008 0.54733 2 1PX 0.00000 0.00000 0.00006 0.55280 0.29663 3 1PY 0.00000 -0.00001 0.43269 -0.00004 -0.00002 4 1PZ 0.70711 0.70711 0.00000 0.00000 0.00000 5 2 C 1S 0.00000 0.00000 -0.00002 0.03008 -0.54733 6 1PX 0.00000 0.00000 0.00006 0.55280 0.29663 7 1PY -0.00002 0.00002 0.43269 -0.00004 -0.00002 8 1PZ 0.70711 -0.70711 0.00001 0.00000 0.00000 9 3 H 1S -0.00001 0.00000 0.39549 0.31101 -0.23712 10 4 H 1S 0.00001 0.00000 -0.39544 0.31110 -0.23710 11 5 H 1S -0.00001 0.00000 -0.39549 -0.31101 0.23712 12 6 H 1S 0.00001 0.00000 0.39544 -0.31110 0.23710 11 12 V V Eigenvalues -- 0.23354 0.23689 1 1 C 1S 0.37185 0.00006 2 1PX -0.29860 -0.00006 3 1PY -0.00009 0.49615 4 1PZ 0.00001 0.00001 5 2 C 1S 0.37185 0.00006 6 1PX 0.29860 0.00006 7 1PY 0.00009 -0.49615 8 1PZ 0.00000 -0.00001 9 3 H 1S -0.36922 0.35620 10 4 H 1S -0.36911 -0.35632 11 5 H 1S -0.36922 0.35620 12 6 H 1S -0.36911 -0.35632 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12251 2 1PX -0.06937 1.03453 3 1PY 0.00000 0.00000 1.13325 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 C 1S 0.32441 0.51352 0.00000 0.00000 1.12251 6 1PX -0.51352 -0.60881 0.00000 0.00000 0.06937 7 1PY 0.00000 0.00000 0.11789 -0.00002 0.00000 8 1PZ 0.00000 0.00000 -0.00001 1.00000 0.00000 9 3 H 1S 0.55281 -0.42369 -0.69574 -0.00001 -0.00372 10 4 H 1S 0.55282 -0.42371 0.69573 0.00002 -0.00373 11 5 H 1S -0.00372 -0.01723 -0.01129 0.00000 0.55281 12 6 H 1S -0.00373 -0.01724 0.01129 0.00000 0.55282 6 7 8 9 10 6 1PX 1.03453 7 1PY 0.00000 1.13325 8 1PZ 0.00000 0.00000 1.00000 9 3 H 1S 0.01723 0.01129 0.00000 0.85486 10 4 H 1S 0.01724 -0.01129 0.00000 -0.01189 0.85486 11 5 H 1S 0.42369 0.69574 0.00001 0.09233 -0.02555 12 6 H 1S 0.42371 -0.69573 -0.00002 -0.02555 0.09233 11 12 11 5 H 1S 0.85486 12 6 H 1S -0.01189 0.85486 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12251 2 1PX 0.00000 1.03453 3 1PY 0.00000 0.00000 1.13325 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12251 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.03453 7 1PY 0.00000 1.13325 8 1PZ 0.00000 0.00000 1.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.85486 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85486 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 0.85486 12 6 H 1S 0.00000 0.85486 Gross orbital populations: 1 1 1 C 1S 1.12251 2 1PX 1.03453 3 1PY 1.13325 4 1PZ 1.00000 5 2 C 1S 1.12251 6 1PX 1.03453 7 1PY 1.13325 8 1PZ 1.00000 9 3 H 1S 0.85486 10 4 H 1S 0.85486 11 5 H 1S 0.85486 12 6 H 1S 0.85486 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.290283 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.290283 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.854859 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.854858 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854859 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854858 Mulliken atomic charges: 1 1 C -0.290283 2 C -0.290283 3 H 0.145141 4 H 0.145142 5 H 0.145141 6 H 0.145142 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.290283 2 C -0.290283 3 H 0.145141 4 H 0.145142 5 H 0.145141 6 H 0.145142 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.740634873203D+01 E-N=-4.046175724407D+01 KE=-6.955624109267D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.980712 -0.952224 2 O -0.745982 -0.736763 3 O -0.587617 -0.549422 4 O -0.525606 -0.454187 5 O -0.440717 -0.438305 6 O -0.391248 -0.346912 7 V 0.044106 -0.210345 8 V 0.198608 -0.206154 9 V 0.208561 -0.149839 10 V 0.230613 -0.172985 11 V 0.233545 -0.194873 12 V 0.236889 -0.161712 Total kinetic energy from orbitals=-6.955624109267D+00 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 20.716 0.000 8.220 0.000 0.000 2.152 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 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 -0.007134307 0.000004534 -0.000001993 2 6 0.007134307 -0.000004534 0.000000865 3 1 0.003105142 -0.008419116 0.000000874 4 1 0.003107033 0.008417847 0.000000479 5 1 -0.003105142 0.008419116 0.000000390 6 1 -0.003107033 -0.008417847 -0.000000616 ------------------------------------------------------------------- Cartesian Forces: Max 0.008419116 RMS 0.004852669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008761760 RMS 0.004686602 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 0.79024 R2 0.03106 0.26083 R3 0.03106 0.01177 0.26083 R4 0.03106 0.00112 0.00102 0.26083 R5 0.03106 0.00102 0.00112 0.01177 0.26083 A1 0.01660 0.01871 -0.02017 0.00204 -0.00139 A2 0.01659 -0.02017 0.01871 -0.00139 0.00204 A3 -0.03319 0.00146 0.00146 -0.00065 -0.00065 A4 0.01660 0.00204 -0.00139 0.01871 -0.02017 A5 0.01659 -0.00139 0.00204 -0.02017 0.01871 A6 -0.03319 -0.00065 -0.00065 0.00146 0.00146 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 0.07359 A2 -0.04413 0.07359 A3 -0.02945 -0.02945 0.05891 A4 0.00325 -0.00182 -0.00143 0.07359 A5 -0.00182 0.00325 -0.00143 -0.04413 0.07359 A6 -0.00143 -0.00143 0.00285 -0.02945 -0.02945 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 0.05891 D1 0.00000 0.03291 D2 0.00000 0.00523 0.02455 D3 0.00000 0.00523 -0.01410 0.02455 D4 0.00000 -0.02246 0.00523 0.00523 0.03291 ITU= 0 Eigenvalues --- 0.02091 0.03865 0.05537 0.08401 0.08771 Eigenvalues --- 0.10399 0.10993 0.25762 0.26201 0.26773 Eigenvalues --- 0.27054 0.80219 RFO step: Lambda=-1.33854719D-03 EMin= 2.09106860D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02201824 RMS(Int)= 0.00020936 Iteration 2 RMS(Cart)= 0.00023305 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 0.00092 0.00000 0.00278 0.00278 2.50840 R2 2.07542 -0.00876 0.00000 -0.03193 -0.03193 2.04349 R3 2.07542 -0.00876 0.00000 -0.03193 -0.03193 2.04349 R4 2.07542 -0.00876 0.00000 -0.03193 -0.03193 2.04349 R5 2.07542 -0.00876 0.00000 -0.03193 -0.03193 2.04349 A1 2.14180 0.00134 0.00000 0.01351 0.01351 2.15531 A2 2.14183 0.00134 0.00000 0.01347 0.01347 2.15531 A3 1.99956 -0.00268 0.00000 -0.02698 -0.02698 1.97257 A4 2.14180 0.00134 0.00000 0.01351 0.01351 2.15531 A5 2.14183 0.00134 0.00000 0.01347 0.01347 2.15531 A6 1.99956 -0.00268 0.00000 -0.02698 -0.02698 1.97257 D1 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D2 0.00003 0.00000 0.00000 -0.00003 -0.00003 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 0.008762 0.000450 NO RMS Force 0.004687 0.000300 NO Maximum Displacement 0.041924 0.001800 NO RMS Displacement 0.021973 0.001200 NO Predicted change in Energy=-6.734697D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.857052 -1.049654 -0.000006 2 6 0 2.184440 -1.049669 0.000001 3 1 0 0.260374 -0.147805 0.000007 4 1 0 0.260354 -1.951490 -0.000025 5 1 0 2.781118 -1.951518 -0.000013 6 1 0 2.781138 -0.147833 0.000021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327388 0.000000 3 H 1.081368 2.124944 0.000000 4 H 1.081368 2.124945 1.803685 0.000000 5 H 2.124944 1.081368 3.099601 2.520764 0.000000 6 H 2.124945 1.081368 2.520764 3.099602 1.803685 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663694 0.000000 0.000003 2 6 0 0.663694 0.000000 -0.000003 3 1 0 -1.260382 -0.901843 -0.000009 4 1 0 -1.260382 0.901842 0.000023 5 1 0 1.260382 0.901843 0.000010 6 1 0 1.260382 -0.901842 -0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 154.1383717 29.7706762 24.9514834 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4991837823 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F NBF= 12 NBsUse= 12 1.00D-04 NBFU= 12 Initial guess read from the read-write file. 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=875096. SCF Done: E(RPM6) = 0.251115476517E-01 A.U. after 9 cycles Convg = 0.3176D-08 -V/T = 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000148887 0.000000036 -0.000000089 2 6 -0.000148887 -0.000000036 0.000000041 3 1 -0.000094177 0.000135400 0.000000050 4 1 -0.000094131 -0.000135383 0.000000008 5 1 0.000094177 -0.000135400 0.000000011 6 1 0.000094131 0.000135383 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148887 RMS 0.000092231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000164888 RMS 0.000085775 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= -6.64D-04 DEPred=-6.73D-04 R= 9.86D-01 SS= 1.41D+00 RLast= 7.92D-02 DXNew= 5.0454D-01 2.3755D-01 Trust test= 9.86D-01 RLast= 7.92D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.79018 R2 0.03128 0.26231 R3 0.03128 0.01325 0.26231 R4 0.03128 0.00260 0.00250 0.26231 R5 0.03128 0.00250 0.00259 0.01325 0.26231 A1 0.01655 0.01859 -0.02029 0.00193 -0.00151 A2 0.01655 -0.02029 0.01859 -0.00151 0.00193 A3 -0.03310 0.00170 0.00170 -0.00041 -0.00041 A4 0.01655 0.00193 -0.00151 0.01859 -0.02029 A5 0.01655 -0.00151 0.00193 -0.02029 0.01859 A6 -0.03310 -0.00041 -0.00041 0.00170 0.00170 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 0.07359 A2 -0.04413 0.07359 A3 -0.02946 -0.02946 0.05892 A4 0.00325 -0.00182 -0.00143 0.07359 A5 -0.00182 0.00325 -0.00143 -0.04413 0.07359 A6 -0.00143 -0.00143 0.00286 -0.02946 -0.02946 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 0.05892 D1 0.00000 0.03291 D2 0.00000 0.00523 0.02455 D3 0.00000 0.00523 -0.01410 0.02455 D4 0.00000 -0.02246 0.00523 0.00523 0.03291 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02091 0.03865 0.05537 0.08401 0.08770 Eigenvalues --- 0.10399 0.10993 0.25762 0.26201 0.27054 Eigenvalues --- 0.27353 0.80227 RFO step: Lambda=-8.47194630D-08 EMin= 2.09106860D-02 Quartic linear search produced a step of -0.01479. Iteration 1 RMS(Cart)= 0.00029885 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50840 0.00004 -0.00004 -0.00002 -0.00006 2.50834 R2 2.04349 0.00016 0.00047 0.00011 0.00059 2.04408 R3 2.04349 0.00016 0.00047 0.00011 0.00059 2.04408 R4 2.04349 0.00016 0.00047 0.00011 0.00059 2.04408 R5 2.04349 0.00016 0.00047 0.00011 0.00059 2.04408 A1 2.15531 0.00000 -0.00020 0.00026 0.00006 2.15536 A2 2.15531 0.00000 -0.00020 0.00026 0.00006 2.15536 A3 1.97257 -0.00001 0.00040 -0.00051 -0.00011 1.97246 A4 2.15531 0.00000 -0.00020 0.00026 0.00006 2.15536 A5 2.15531 0.00000 -0.00020 0.00026 0.00006 2.15536 A6 1.97257 -0.00001 0.00040 -0.00051 -0.00011 1.97246 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 0.000165 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.000426 0.001800 YES RMS Displacement 0.000299 0.001200 YES Predicted change in Energy=-1.954960D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3274 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0814 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.0814 -DE/DX = 0.0002 ! ! R4 R(2,5) 1.0814 -DE/DX = 0.0002 ! ! R5 R(2,6) 1.0814 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 123.4899 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4899 -DE/DX = 0.0 ! ! A3 A(3,1,4) 113.0202 -DE/DX = 0.0 ! ! A4 A(1,2,5) 123.4899 -DE/DX = 0.0 ! ! A5 A(1,2,6) 123.4899 -DE/DX = 0.0 ! ! A6 A(5,2,6) 113.0202 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 180.0001 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0001 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.857052 -1.049654 -0.000006 2 6 0 2.184440 -1.049669 0.000001 3 1 0 0.260374 -0.147805 0.000007 4 1 0 0.260354 -1.951490 -0.000025 5 1 0 2.781118 -1.951518 -0.000013 6 1 0 2.781138 -0.147833 0.000021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327388 0.000000 3 H 1.081368 2.124944 0.000000 4 H 1.081368 2.124945 1.803685 0.000000 5 H 2.124944 1.081368 3.099601 2.520764 0.000000 6 H 2.124945 1.081368 2.520764 3.099602 1.803685 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663694 0.000000 0.000003 2 6 0 0.663694 0.000000 -0.000003 3 1 0 -1.260382 -0.901843 -0.000009 4 1 0 -1.260382 0.901842 0.000023 5 1 0 1.260382 0.901843 0.000010 6 1 0 1.260382 -0.901842 -0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 154.1383717 29.7706762 24.9514834 ********************************************************************** 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 -- -0.98731 -0.75713 -0.58867 -0.53155 -0.44271 Alpha occ. eigenvalues -- -0.39230 Alpha virt. eigenvalues -- 0.04252 0.20075 0.21094 0.23166 0.23864 Alpha virt. eigenvalues -- 0.23918 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.98731 -0.75713 -0.58867 -0.53155 -0.44271 1 1 C 1S 0.60026 0.44483 0.00000 0.00211 0.00000 2 1PX 0.18409 -0.32482 0.00000 0.61370 0.00000 3 1PY 0.00000 0.00000 0.56013 0.00000 0.50518 4 1PZ 0.00000 0.00000 0.00001 0.00000 0.00001 5 2 C 1S 0.60026 -0.44483 0.00000 0.00211 0.00000 6 1PX -0.18409 -0.32482 0.00000 -0.61370 0.00000 7 1PY 0.00000 0.00000 0.56013 0.00000 -0.50518 8 1PZ 0.00000 0.00000 0.00001 0.00000 -0.00001 9 3 H 1S 0.22999 0.31354 -0.30516 -0.24836 -0.34985 10 4 H 1S 0.22999 0.31354 0.30516 -0.24837 0.34985 11 5 H 1S 0.22999 -0.31354 0.30516 -0.24836 -0.34985 12 6 H 1S 0.22999 -0.31354 -0.30516 -0.24837 0.34985 6 7 8 9 10 O V V V V Eigenvalues -- -0.39230 0.04252 0.20075 0.21094 0.23166 1 1 C 1S 0.00000 0.00000 0.00000 0.06116 0.54624 2 1PX 0.00000 0.00000 0.00000 0.59614 0.19777 3 1PY -0.00001 -0.00001 0.43157 0.00000 0.00000 4 1PZ 0.70711 0.70711 0.00001 0.00000 0.00000 5 2 C 1S 0.00000 0.00000 0.00000 -0.06116 -0.54624 6 1PX 0.00000 0.00000 0.00000 0.59614 0.19777 7 1PY -0.00001 0.00001 0.43157 0.00000 0.00000 8 1PZ 0.70711 -0.70711 0.00001 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.39607 0.26540 -0.28505 10 4 H 1S 0.00000 0.00000 -0.39607 0.26541 -0.28505 11 5 H 1S 0.00000 0.00000 -0.39607 -0.26540 0.28505 12 6 H 1S 0.00000 0.00000 0.39607 -0.26541 0.28505 11 12 V V Eigenvalues -- 0.23864 0.23918 1 1 C 1S 0.00000 0.37373 2 1PX 0.00000 -0.29914 3 1PY 0.49476 0.00000 4 1PZ 0.00001 0.00000 5 2 C 1S 0.00000 0.37373 6 1PX 0.00000 0.29914 7 1PY -0.49476 0.00000 8 1PZ -0.00001 0.00000 9 3 H 1S 0.35721 -0.36800 10 4 H 1S -0.35722 -0.36799 11 5 H 1S 0.35721 -0.36800 12 6 H 1S -0.35722 -0.36799 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11640 2 1PX -0.06538 1.03205 3 1PY 0.00000 0.00000 1.13792 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 C 1S 0.32489 0.51258 0.00000 0.00000 1.11640 6 1PX -0.51258 -0.61001 0.00000 0.00001 0.06538 7 1PY 0.00000 0.00000 0.11708 -0.00002 0.00000 8 1PZ 0.00000 0.00001 -0.00002 1.00000 0.00000 9 3 H 1S 0.55401 -0.42385 -0.69534 -0.00001 -0.00388 10 4 H 1S 0.55401 -0.42385 0.69534 0.00001 -0.00388 11 5 H 1S -0.00388 -0.01647 -0.01161 0.00000 0.55401 12 6 H 1S -0.00388 -0.01647 0.01161 0.00000 0.55401 6 7 8 9 10 6 1PX 1.03205 7 1PY 0.00000 1.13792 8 1PZ 0.00000 0.00000 1.00000 9 3 H 1S 0.01647 0.01161 0.00000 0.85682 10 4 H 1S 0.01647 -0.01161 0.00000 -0.00526 0.85682 11 5 H 1S 0.42385 0.69534 0.00001 0.09109 -0.02599 12 6 H 1S 0.42385 -0.69534 -0.00001 -0.02599 0.09109 11 12 11 5 H 1S 0.85682 12 6 H 1S -0.00526 0.85682 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11640 2 1PX 0.00000 1.03205 3 1PY 0.00000 0.00000 1.13792 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11640 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.03205 7 1PY 0.00000 1.13792 8 1PZ 0.00000 0.00000 1.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.85682 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85682 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 0.85682 12 6 H 1S 0.00000 0.85682 Gross orbital populations: 1 1 1 C 1S 1.11640 2 1PX 1.03205 3 1PY 1.13792 4 1PZ 1.00000 5 2 C 1S 1.11640 6 1PX 1.03205 7 1PY 1.13792 8 1PZ 1.00000 9 3 H 1S 0.85682 10 4 H 1S 0.85682 11 5 H 1S 0.85682 12 6 H 1S 0.85682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286362 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.286362 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856819 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856819 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856819 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856819 Mulliken atomic charges: 1 1 C -0.286362 2 C -0.286362 3 H 0.143181 4 H 0.143181 5 H 0.143181 6 H 0.143181 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.749918378235D+01 E-N=-4.056300049776D+01 KE=-6.985817222168D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.987313 -0.958344 2 O -0.757126 -0.745568 3 O -0.588672 -0.548052 4 O -0.531550 -0.456663 5 O -0.442707 -0.437498 6 O -0.392296 -0.346783 7 V 0.042518 -0.210569 8 V 0.200746 -0.203982 9 V 0.210940 -0.126750 10 V 0.231659 -0.191188 11 V 0.238638 -0.160068 12 V 0.239184 -0.189400 Total kinetic energy from orbitals=-6.985817222168D+00 1|1|UNPC-DESKTOP-EMLSBA0|FOpt|RPM6|ZDO|C2H4|50412|07-Feb-2018|0||# pop =full gfprint opt=calcfc freq pm6 geom=connectivity int=grid=ultrafine ||Title Card Required||0,1|C,0.8570516289,-1.0496541556,-0.0000055833| C,2.1844398911,-1.0496686044,0.0000008099|H,0.2603737704,-0.1478051263 ,0.0000070293|H,0.2603536495,-1.951489916,-0.0000250003|H,2.7811177497 ,-1.9515176336,-0.0000128087|H,2.7811378704,-0.147832844,0.0000205531| |Version=IA32W-G09RevC.01|State=1-A|HF=0.0251115|RMSD=3.176e-009|RMSF= 9.223e-005|Dipole=0.,0.,-0.0000002|PG=C01 [X(C2H4)]||@ In the race for quality, there is no finish line. -- David T. Kearns Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 15:28:12 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: H:\Yr3 Comp Lab\E1\E1 ethene opt-frq-MO PM6.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.8570516289,-1.0496541556,-0.0000055833 C,0,2.1844398911,-1.0496686044,0.0000008099 H,0,0.2603737704,-0.1478051263,0.0000070293 H,0,0.2603536495,-1.951489916,-0.0000250003 H,0,2.7811177497,-1.9515176336,-0.0000128087 H,0,2.7811378704,-0.147832844,0.0000205531 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3274 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0814 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0814 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0814 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0814 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.4899 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.4899 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 113.0202 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 123.4899 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 123.4899 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 113.0202 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -179.9999 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0001 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.857052 -1.049654 -0.000006 2 6 0 2.184440 -1.049669 0.000001 3 1 0 0.260374 -0.147805 0.000007 4 1 0 0.260354 -1.951490 -0.000025 5 1 0 2.781118 -1.951518 -0.000013 6 1 0 2.781138 -0.147833 0.000021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327388 0.000000 3 H 1.081368 2.124944 0.000000 4 H 1.081368 2.124945 1.803685 0.000000 5 H 2.124944 1.081368 3.099601 2.520764 0.000000 6 H 2.124945 1.081368 2.520764 3.099602 1.803685 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663694 0.000000 0.000003 2 6 0 0.663694 0.000000 -0.000003 3 1 0 -1.260382 -0.901843 -0.000009 4 1 0 -1.260382 0.901842 0.000023 5 1 0 1.260382 0.901843 0.000010 6 1 0 1.260382 -0.901842 -0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 154.1383717 29.7706762 24.9514834 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.254200143863 -0.000000026555 0.000005960471 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.254200143834 0.000000026578 -0.000006121059 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 -2.381776400774 -1.704235455254 -0.000017873900 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -2.381777394215 1.704234827570 0.000042653177 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 11 - 11 2.381776400965 1.704235455086 0.000019614498 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 2.381777394199 -1.704234827543 -0.000043430246 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 12 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4991837823 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F NBF= 12 NBsUse= 12 1.00D-04 NBFU= 12 Initial guess read from the checkpoint file: H:\Yr3 Comp Lab\E1\E1 ethene opt-frq-MO PM6.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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=875096. SCF Done: E(RPM6) = 0.251115476517E-01 A.U. after 2 cycles Convg = 0.3456D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=800613. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 21 RMS=5.41D-01 Max=2.88D+00 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=4.94D-02 Max=1.77D-01 LinEq1: Iter= 2 NonCon= 21 RMS=8.34D-03 Max=2.84D-02 LinEq1: Iter= 3 NonCon= 20 RMS=7.37D-04 Max=4.25D-03 LinEq1: Iter= 4 NonCon= 20 RMS=4.47D-05 Max=2.01D-04 LinEq1: Iter= 5 NonCon= 18 RMS=5.18D-06 Max=2.24D-05 LinEq1: Iter= 6 NonCon= 11 RMS=1.86D-07 Max=9.51D-07 LinEq1: Iter= 7 NonCon= 0 RMS=2.05D-09 Max=7.70D-09 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. Isotropic polarizability for W= 0.000000 14.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -0.98731 -0.75713 -0.58867 -0.53155 -0.44271 Alpha occ. eigenvalues -- -0.39230 Alpha virt. eigenvalues -- 0.04252 0.20075 0.21094 0.23166 0.23864 Alpha virt. eigenvalues -- 0.23918 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.98731 -0.75713 -0.58867 -0.53155 -0.44271 1 1 C 1S 0.60026 0.44483 0.00000 0.00211 0.00000 2 1PX 0.18409 -0.32482 0.00000 0.61370 0.00000 3 1PY 0.00000 0.00000 0.56013 0.00000 0.50518 4 1PZ 0.00000 0.00000 0.00001 0.00000 0.00001 5 2 C 1S 0.60026 -0.44483 0.00000 0.00211 0.00000 6 1PX -0.18409 -0.32482 0.00000 -0.61370 0.00000 7 1PY 0.00000 0.00000 0.56013 0.00000 -0.50518 8 1PZ 0.00000 0.00000 0.00001 0.00000 -0.00001 9 3 H 1S 0.22999 0.31354 -0.30516 -0.24836 -0.34985 10 4 H 1S 0.22999 0.31354 0.30516 -0.24837 0.34985 11 5 H 1S 0.22999 -0.31354 0.30516 -0.24836 -0.34985 12 6 H 1S 0.22999 -0.31354 -0.30516 -0.24837 0.34985 6 7 8 9 10 O V V V V Eigenvalues -- -0.39230 0.04252 0.20075 0.21094 0.23166 1 1 C 1S 0.00000 0.00000 0.00000 0.06116 0.54624 2 1PX 0.00000 0.00000 0.00000 0.59614 0.19777 3 1PY -0.00001 -0.00001 0.43157 0.00000 0.00000 4 1PZ 0.70711 0.70711 0.00001 0.00000 0.00000 5 2 C 1S 0.00000 0.00000 0.00000 -0.06116 -0.54624 6 1PX 0.00000 0.00000 0.00000 0.59614 0.19777 7 1PY -0.00001 0.00001 0.43157 0.00000 0.00000 8 1PZ 0.70711 -0.70711 0.00001 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.39607 0.26540 -0.28505 10 4 H 1S 0.00000 0.00000 -0.39607 0.26541 -0.28505 11 5 H 1S 0.00000 0.00000 -0.39607 -0.26540 0.28505 12 6 H 1S 0.00000 0.00000 0.39607 -0.26541 0.28505 11 12 V V Eigenvalues -- 0.23864 0.23918 1 1 C 1S 0.00000 0.37373 2 1PX 0.00000 -0.29914 3 1PY 0.49476 0.00000 4 1PZ 0.00001 0.00000 5 2 C 1S 0.00000 0.37373 6 1PX 0.00000 0.29914 7 1PY -0.49476 0.00000 8 1PZ -0.00001 0.00000 9 3 H 1S 0.35721 -0.36800 10 4 H 1S -0.35722 -0.36799 11 5 H 1S 0.35721 -0.36800 12 6 H 1S -0.35722 -0.36799 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11640 2 1PX -0.06538 1.03205 3 1PY 0.00000 0.00000 1.13792 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 C 1S 0.32489 0.51258 0.00000 0.00000 1.11640 6 1PX -0.51258 -0.61001 0.00000 0.00001 0.06538 7 1PY 0.00000 0.00000 0.11708 -0.00002 0.00000 8 1PZ 0.00000 0.00001 -0.00002 1.00000 0.00000 9 3 H 1S 0.55401 -0.42385 -0.69534 -0.00001 -0.00388 10 4 H 1S 0.55401 -0.42385 0.69534 0.00001 -0.00388 11 5 H 1S -0.00388 -0.01647 -0.01161 0.00000 0.55401 12 6 H 1S -0.00388 -0.01647 0.01161 0.00000 0.55401 6 7 8 9 10 6 1PX 1.03205 7 1PY 0.00000 1.13792 8 1PZ 0.00000 0.00000 1.00000 9 3 H 1S 0.01647 0.01161 0.00000 0.85682 10 4 H 1S 0.01647 -0.01161 0.00000 -0.00526 0.85682 11 5 H 1S 0.42385 0.69534 0.00001 0.09109 -0.02599 12 6 H 1S 0.42385 -0.69534 -0.00001 -0.02599 0.09109 11 12 11 5 H 1S 0.85682 12 6 H 1S -0.00526 0.85682 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11640 2 1PX 0.00000 1.03205 3 1PY 0.00000 0.00000 1.13792 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11640 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.03205 7 1PY 0.00000 1.13792 8 1PZ 0.00000 0.00000 1.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.85682 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85682 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 0.85682 12 6 H 1S 0.00000 0.85682 Gross orbital populations: 1 1 1 C 1S 1.11640 2 1PX 1.03205 3 1PY 1.13792 4 1PZ 1.00000 5 2 C 1S 1.11640 6 1PX 1.03205 7 1PY 1.13792 8 1PZ 1.00000 9 3 H 1S 0.85682 10 4 H 1S 0.85682 11 5 H 1S 0.85682 12 6 H 1S 0.85682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286362 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.286362 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856819 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856819 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856819 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856819 Mulliken atomic charges: 1 1 C -0.286362 2 C -0.286362 3 H 0.143181 4 H 0.143181 5 H 0.143181 6 H 0.143181 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.339252 2 C -0.339252 3 H 0.169626 4 H 0.169626 5 H 0.169626 6 H 0.169626 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.749918378235D+01 E-N=-4.056300049983D+01 KE=-6.985817221696D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.987313 -0.958344 2 O -0.757126 -0.745568 3 O -0.588672 -0.548052 4 O -0.531550 -0.456663 5 O -0.442707 -0.437498 6 O -0.392296 -0.346783 7 V 0.042518 -0.210569 8 V 0.200746 -0.203982 9 V 0.210940 -0.126750 10 V 0.231659 -0.191188 11 V 0.238638 -0.160068 12 V 0.239184 -0.189400 Total kinetic energy from orbitals=-6.985817221696D+00 Exact polarizability: 28.975 0.000 11.786 0.000 0.000 3.423 Approx polarizability: 20.767 0.000 7.612 0.000 0.000 2.129 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -45.6236 -23.0136 -15.0346 -0.0004 -0.0002 -0.0001 Low frequencies --- 836.7064 867.9839 1048.0777 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 -- 836.7064 867.9839 1048.0775 Red. masses -- 1.0540 1.0078 1.5400 Frc consts -- 0.4347 0.4474 0.9967 IR Inten -- 22.5335 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.16 2 6 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 3 1 0.42 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 -0.49 4 1 -0.42 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 -0.49 5 1 0.42 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 0.49 6 1 -0.42 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 0.49 4 5 6 A A A Frequencies -- 1067.0538 1130.9309 1323.4706 Red. masses -- 1.1607 1.5962 1.0102 Frc consts -- 0.7787 1.2028 1.0425 IR Inten -- 142.2842 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.16 0.00 0.01 0.00 0.00 2 6 0.00 0.00 0.08 0.00 -0.16 0.00 -0.01 0.00 0.00 3 1 0.00 0.00 -0.50 0.45 -0.19 0.00 0.42 -0.27 0.00 4 1 0.00 0.00 -0.50 -0.45 -0.19 0.00 0.42 0.27 0.00 5 1 0.00 0.00 -0.50 -0.45 0.19 0.00 -0.42 0.27 0.00 6 1 0.00 0.00 -0.50 0.45 0.19 0.00 -0.42 -0.27 0.00 7 8 9 A A A Frequencies -- 1333.3384 1777.6006 2710.0206 Red. masses -- 1.1038 7.6193 1.0829 Frc consts -- 1.1562 14.1851 4.6857 IR Inten -- 26.2627 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.55 0.00 0.00 0.00 -0.06 0.00 2 6 0.07 0.00 0.00 -0.55 0.00 0.00 0.00 0.06 0.00 3 1 -0.39 0.31 0.00 0.11 0.30 0.00 0.30 0.40 0.00 4 1 -0.39 -0.31 0.00 0.11 -0.30 0.00 -0.30 0.40 0.00 5 1 -0.39 0.31 0.00 -0.11 -0.30 0.00 -0.30 -0.40 0.00 6 1 -0.39 -0.31 0.00 -0.11 0.30 0.00 0.30 -0.40 0.00 10 11 12 A A A Frequencies -- 2743.9347 2784.7550 2789.6969 Red. masses -- 1.1050 1.0563 1.0551 Frc consts -- 4.9019 4.8264 4.8379 IR Inten -- 109.7438 0.0000 136.8315 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 2 6 0.00 0.07 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 3 1 -0.30 -0.40 0.00 -0.27 -0.42 0.00 0.28 0.42 0.00 4 1 0.30 -0.40 0.00 -0.27 0.42 0.00 0.28 -0.42 0.00 5 1 -0.30 -0.40 0.00 0.27 0.42 0.00 0.28 0.42 0.00 6 1 0.30 -0.40 0.00 0.27 -0.42 0.00 0.28 -0.42 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 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 28.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 11.70858 60.62144 72.33002 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00002 Z 0.00000 0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 7.39747 1.42877 1.19748 Rotational constants (GHZ): 154.13837 29.77068 24.95148 Zero-point vibrational energy 122100.3 (Joules/Mol) 29.18266 (Kcal/Mol) Vibrational temperatures: 1203.83 1248.83 1507.95 1535.25 1627.16 (Kelvin) 1904.18 1918.37 2557.57 3899.11 3947.91 4006.64 4013.75 Zero-point correction= 0.046506 (Hartree/Particle) Thermal correction to Energy= 0.049570 Thermal correction to Enthalpy= 0.050514 Thermal correction to Gibbs Free Energy= 0.024334 Sum of electronic and zero-point Energies= 0.071617 Sum of electronic and thermal Energies= 0.074682 Sum of electronic and thermal Enthalpies= 0.075626 Sum of electronic and thermal Free Energies= 0.049446 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.106 8.290 55.100 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 18.580 Vibrational 29.328 2.328 0.594 Q Log10(Q) Ln(Q) Total Bot 0.641228D-11 -11.192988 -25.772807 Total V=0 0.157771D+11 10.198026 23.481824 Vib (Bot) 0.428570D-21 -21.367979 -49.201589 Vib (V=0) 0.105447D+01 0.023035 0.053041 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.256490D+04 3.409071 7.849676 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148887 0.000000036 -0.000000090 2 6 -0.000148887 -0.000000036 0.000000042 3 1 -0.000094177 0.000135400 0.000000050 4 1 -0.000094131 -0.000135383 0.000000008 5 1 0.000094177 -0.000135401 0.000000011 6 1 0.000094131 0.000135383 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148887 RMS 0.000092231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000164888 RMS 0.000085775 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 0.78776 R2 0.03153 0.27171 R3 0.03153 0.01309 0.27171 R4 0.03153 0.00117 0.00098 0.27171 R5 0.03153 0.00098 0.00117 0.01309 0.27171 A1 0.01657 0.01855 -0.02071 0.00207 -0.00143 A2 0.01657 -0.02071 0.01855 -0.00143 0.00207 A3 -0.03313 0.00215 0.00215 -0.00064 -0.00064 A4 0.01657 0.00207 -0.00143 0.01855 -0.02071 A5 0.01657 -0.00143 0.00207 -0.02071 0.01855 A6 -0.03313 -0.00064 -0.00064 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 0.07328 A2 -0.04355 0.07328 A3 -0.02973 -0.02973 0.05946 A4 0.00342 -0.00204 -0.00138 0.07328 A5 -0.00204 0.00342 -0.00138 -0.04355 0.07328 A6 -0.00138 -0.00138 0.00276 -0.02973 -0.02973 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 0.05946 D1 0.00000 0.03229 D2 0.00000 0.00523 0.02422 D3 0.00000 0.00523 -0.01375 0.02422 D4 0.00000 -0.02183 0.00523 0.00523 0.03229 ITU= 0 Eigenvalues --- 0.02092 0.03797 0.05411 0.08493 0.08831 Eigenvalues --- 0.10313 0.11000 0.26666 0.27110 0.27962 Eigenvalues --- 0.28277 0.80012 Angle between quadratic step and forces= 11.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029497 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50840 0.00004 0.00000 -0.00005 -0.00005 2.50835 R2 2.04349 0.00016 0.00000 0.00058 0.00058 2.04407 R3 2.04349 0.00016 0.00000 0.00058 0.00058 2.04407 R4 2.04349 0.00016 0.00000 0.00058 0.00058 2.04407 R5 2.04349 0.00016 0.00000 0.00058 0.00058 2.04407 A1 2.15531 0.00000 0.00000 0.00005 0.00005 2.15535 A2 2.15531 0.00000 0.00000 0.00005 0.00005 2.15535 A3 1.97257 -0.00001 0.00000 -0.00009 -0.00009 1.97248 A4 2.15531 0.00000 0.00000 0.00005 0.00005 2.15535 A5 2.15531 0.00000 0.00000 0.00005 0.00005 2.15535 A6 1.97257 -0.00001 0.00000 -0.00009 -0.00009 1.97248 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.000432 0.001800 YES RMS Displacement 0.000295 0.001200 YES Predicted change in Energy=-1.913317D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3274 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0814 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.0814 -DE/DX = 0.0002 ! ! R4 R(2,5) 1.0814 -DE/DX = 0.0002 ! ! R5 R(2,6) 1.0814 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 123.4899 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4899 -DE/DX = 0.0 ! ! A3 A(3,1,4) 113.0202 -DE/DX = 0.0 ! ! A4 A(1,2,5) 123.4899 -DE/DX = 0.0 ! ! A5 A(1,2,6) 123.4899 -DE/DX = 0.0 ! ! A6 A(5,2,6) 113.0202 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 180.0001 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0001 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-DESKTOP-EMLSBA0|Freq|RPM6|ZDO|C2H4|50412|07-Feb-2018|0||#N Ge om=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card R equired||0,1|C,0.8570516289,-1.0496541556,-0.0000055833|C,2.1844398911 ,-1.0496686044,0.0000008099|H,0.2603737704,-0.1478051263,0.0000070293| H,0.2603536495,-1.951489916,-0.0000250003|H,2.7811177497,-1.9515176336 ,-0.0000128087|H,2.7811378704,-0.147832844,0.0000205531||Version=IA32W -G09RevC.01|State=1-A|HF=0.0251115|RMSD=3.456e-010|RMSF=9.223e-005|Zer oPoint=0.0465055|Thermal=0.04957|Dipole=0.,0.,-0.0000002|DipoleDeriv=- 0.326804,-0.0000002,0.0000002,-0.0000001,-0.3360736,0.0000003,0.000000 3,0.0000004,-0.3548782,-0.326804,-0.0000002,0.0000002,-0.0000001,-0.33 60736,0.0000003,0.0000002,0.0000003,-0.3548782,0.1634,-0.0347497,-0.00 00007,-0.104721,0.1680385,-0.0000007,-0.000002,-0.0000004,0.1774391,0. 1634032,0.0347498,0.0000005,0.1047211,0.1680355,0.0000003,0.0000017,0. ,0.1774391,0.1634,-0.0347497,-0.0000007,-0.104721,0.1680385,-0.0000006 ,-0.000002,-0.0000003,0.1774391,0.1634032,0.0347498,0.0000006,0.104721 1,0.1680355,0.0000003,0.0000019,0.,0.1774391|Polar=28.9746412,-0.00018 52,11.7860087,0.00012,0.0001514,3.4232489|HyperPolar=0.,0.,0.,0.,0.000 0022,0.0000047,-0.0000026,0.,0.,-0.0000019|PG=C01 [X(C2H4)]|NImag=0||0 .89368254,-0.00000521,0.41489462,0.00000380,0.00000506,0.13137858,-0.6 4421253,0.00000623,-0.00000285,0.89368254,0.00000623,-0.07143472,-0.00 000026,-0.00000521,0.41489462,-0.00000284,-0.00000026,-0.05701710,0.00 000374,0.00000521,0.13137858,-0.09063829,0.08438700,0.00000122,-0.0340 9438,0.02914558,0.00000032,0.12207309,0.08749910,-0.16963822,-0.000001 75,0.01288830,-0.00209414,-0.00000008,-0.10703248,0.19558565,0.0000012 7,-0.00000176,-0.04337605,0.00000004,0.,0.00619536,-0.00000137,0.00000 248,0.02297488,-0.09064212,-0.08438874,-0.00000177,-0.03409528,-0.0291 4487,-0.00000073,0.00624543,0.00665670,0.00000011,0.12207782,-0.087500 84,-0.16963438,-0.00000274,-0.01288758,-0.00209321,-0.00000021,-0.0066 5739,-0.02489487,-0.00000063,0.10703409,0.19558088,-0.00000183,-0.0000 0272,-0.04337605,-0.00000044,-0.00000029,0.00619535,-0.00000013,-0.000 00057,0.00864745,0.00000244,0.00000367,0.02297489,-0.03409438,0.029145 58,0.00000033,-0.09063829,0.08438700,0.00000132,-0.00306532,0.00007279 ,-0.00000006,-0.00052050,0.00008448,0.00000002,0.12207309,0.01288830,- 0.00209414,-0.00000009,0.08749910,-0.16963822,-0.00000188,0.00007279,- 0.00025042,-0.00000019,-0.00008444,0.00129203,0.00000010,-0.10703248,0 .19558565,0.00000004,-0.00000002,0.00619536,0.00000138,-0.00000190,-0. 04337605,-0.00000007,-0.00000018,0.00998257,0.00000002,0.00000010,-0.0 0442425,-0.00000148,0.00000264,0.02297488,-0.03409528,-0.02914487,-0.0 0000073,-0.09064212,-0.08438874,-0.00000180,-0.00052050,-0.00008444,0. 00000002,-0.00306532,-0.00007273,-0.00000007,0.00624543,0.00665670,0.0 0000011,0.12207782,-0.01288758,-0.00209321,-0.00000022,-0.08750084,-0. 16963438,-0.00000278,0.00008448,0.00129203,0.00000011,-0.00007273,-0.0 0025041,-0.00000019,-0.00665739,-0.02489487,-0.00000065,0.10703409,0.1 9558088,-0.00000043,-0.00000030,0.00619535,-0.00000187,-0.00000277,-0. 04337605,0.00000002,0.00000010,-0.00442425,-0.00000007,-0.00000018,0.0 0998257,-0.00000013,-0.00000058,0.00864745,0.00000248,0.00000373,0.022 97489||-0.00014889,-0.00000004,0.00000009,0.00014889,0.00000004,-0.000 00004,0.00009418,-0.00013540,-0.00000005,0.00009413,0.00013538,0.,-0.0 0009418,0.00013540,-0.00000001,-0.00009413,-0.00013538,0.00000002|||@ In the race for quality, there is no finish line. -- David T. Kearns Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 15:28:27 2018.