Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9484. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Nov-2017 ****************************************** %chk=H:\Uni 3\Comp\Exercise 1\Ethene\Optimisation_Ethene_PM6_withmos.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,noeigen) freq pm6 geom=connectivity gfprint integral=gri d=ultrafine pop=full ---------------------------------------------------------------------- 1/10=4,11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.64198 -1.2716 0. H -1.5439 -1.86876 -0.00017 H 0.25995 -1.86876 0.00006 C -0.64198 0.05564 0. H 0.25995 0.6528 -0.00017 H -1.5439 0.6528 0.00006 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) 1.3272 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) 112.9837 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.5082 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.5081 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 123.5082 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 123.5081 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 112.9837 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.9787 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0147 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0147 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -179.9919 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 -0.641975 -1.271605 0.000000 2 1 0 -1.543901 -1.868763 -0.000168 3 1 0 0.259954 -1.868762 0.000064 4 6 0 -0.641975 0.055641 0.000000 5 1 0 0.259951 0.652799 -0.000168 6 1 0 -1.543904 0.652798 0.000064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081697 0.000000 3 H 1.081699 1.803855 0.000000 4 C 1.327246 2.125277 2.125277 0.000000 5 H 2.125277 3.100348 2.521561 1.081697 0.000000 6 H 2.125277 2.521561 3.100350 1.081699 1.803855 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.663623 -0.000013 2 1 0 -0.901926 1.260781 0.000155 3 1 0 0.901929 1.260780 -0.000077 4 6 0 0.000000 -0.663623 -0.000013 5 1 0 0.901926 -1.260781 0.000155 6 1 0 -0.901929 -1.260780 -0.000077 --------------------------------------------------------------------- Rotational constants (GHZ): 154.1092814 29.7675482 24.9485240 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 1.254065725484 -0.000024566440 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -1.704393132129 2.382530803546 0.000292907551 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 1.704398801307 2.382528913820 -0.000145508912 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 0.000000000000 -1.254065725484 -0.000024566440 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 1.704393132129 -2.382530803546 0.000292907551 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -1.704398801307 -2.382528913820 -0.000145508912 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 6 symmetry adapted cartesian basis functions of A symmetry. There are 6 symmetry adapted cartesian basis functions of B symmetry. There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4973786037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 7.07D-01 NBF= 6 6 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 6 6 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (A) Virtual (B) (B) (B) (A) (A) (B) 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= 7 J= 2 Cut=1.00D-07 Err=1.24D-07 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.251114072309E-01 A.U. after 10 cycles NFock= 9 Conv=0.13D-08 -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 nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=867411. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. LinEq1: Iter= 0 NonCon= 9 RMS=3.82D-02 Max=1.56D-01 NDo= 9 AX will form 12 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 9 RMS=3.65D-03 Max=1.71D-02 NDo= 12 LinEq1: Iter= 2 NonCon= 9 RMS=2.76D-04 Max=1.12D-03 NDo= 12 LinEq1: Iter= 3 NonCon= 9 RMS=2.74D-05 Max=1.04D-04 NDo= 12 LinEq1: Iter= 4 NonCon= 9 RMS=2.25D-06 Max=7.41D-06 NDo= 12 LinEq1: Iter= 5 NonCon= 8 RMS=2.28D-07 Max=7.37D-07 NDo= 12 LinEq1: Iter= 6 NonCon= 5 RMS=2.35D-08 Max=5.54D-08 NDo= 12 LinEq1: Iter= 7 NonCon= 0 RMS=2.05D-09 Max=7.70D-09 NDo= 12 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (A) Virtual (B) (B) (B) (B) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.98718 -0.75701 -0.58854 -0.53156 -0.44258 Alpha occ. eigenvalues -- -0.39230 Alpha virt. eigenvalues -- 0.04257 0.20064 0.21097 0.23162 0.23857 Alpha virt. eigenvalues -- 0.23912 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.98718 -0.75701 -0.58854 -0.53156 -0.44258 1 1 C 1S 0.60031 0.44480 0.00000 -0.00203 0.00000 2 1PX 0.00000 0.00000 0.56017 0.00000 0.50516 3 1PY -0.18419 0.32489 0.00000 0.61362 0.00000 4 1PZ 0.00001 0.00001 -0.00003 0.00004 -0.00030 5 2 H 1S 0.22989 0.31353 -0.30513 0.24846 -0.34986 6 3 H 1S 0.22989 0.31353 0.30514 0.24846 0.34987 7 4 C 1S 0.60031 -0.44480 0.00000 -0.00203 0.00000 8 1PX 0.00000 0.00000 0.56017 0.00000 -0.50516 9 1PY 0.18419 0.32489 0.00000 -0.61362 0.00000 10 1PZ 0.00001 -0.00001 0.00003 0.00004 -0.00030 11 5 H 1S 0.22989 -0.31353 0.30513 0.24846 -0.34986 12 6 H 1S 0.22989 -0.31353 -0.30514 0.24846 0.34987 6 7 8 9 10 O V V V V Eigenvalues -- -0.39230 0.04257 0.20064 0.21097 0.23162 1 1 C 1S -0.00002 -0.00002 0.00000 -0.05926 0.54648 2 1PX 0.00024 0.00008 0.43153 -0.00001 0.00000 3 1PY -0.00004 -0.00002 0.00001 0.59540 -0.19987 4 1PZ 0.70711 0.70711 -0.00009 0.00003 0.00002 5 2 H 1S -0.00013 0.00005 0.39609 -0.26646 -0.28408 6 3 H 1S 0.00012 -0.00002 -0.39610 -0.26644 -0.28408 7 4 C 1S -0.00002 0.00002 0.00000 0.05926 -0.54648 8 1PX -0.00024 0.00008 0.43153 -0.00001 0.00000 9 1PY 0.00004 -0.00002 0.00001 0.59540 -0.19987 10 1PZ 0.70711 -0.70711 0.00009 -0.00003 -0.00002 11 5 H 1S -0.00013 -0.00005 -0.39609 0.26646 0.28408 12 6 H 1S 0.00012 0.00002 0.39610 0.26644 0.28408 11 12 V V Eigenvalues -- 0.23857 0.23912 1 1 C 1S 0.00018 0.37366 2 1PX 0.49479 -0.00024 3 1PY 0.00015 0.29924 4 1PZ -0.00004 0.00002 5 2 H 1S 0.35702 -0.36817 6 3 H 1S -0.35738 -0.36781 7 4 C 1S 0.00018 0.37366 8 1PX -0.49479 0.00024 9 1PY -0.00015 -0.29924 10 1PZ -0.00004 0.00002 11 5 H 1S 0.35702 -0.36817 12 6 H 1S -0.35738 -0.36781 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11644 2 1PX 0.00000 1.13795 3 1PY 0.06539 0.00000 1.03202 4 1PZ 0.00000 0.00001 0.00000 1.00000 5 2 H 1S 0.55392 -0.69533 0.42396 0.00007 0.85680 6 3 H 1S 0.55392 0.69533 0.42396 -0.00003 -0.00526 7 4 C 1S 0.32507 0.00000 -0.51265 -0.00002 -0.00391 8 1PX 0.00000 0.11720 0.00000 -0.00008 0.01163 9 1PY 0.51265 0.00000 -0.60980 0.00002 -0.01651 10 1PZ -0.00002 0.00008 -0.00002 1.00000 0.00002 11 5 H 1S -0.00391 -0.01163 0.01651 0.00002 0.09116 12 6 H 1S -0.00391 0.01163 0.01651 0.00000 -0.02603 6 7 8 9 10 6 3 H 1S 0.85680 7 4 C 1S -0.00391 1.11644 8 1PX -0.01163 0.00000 1.13795 9 1PY -0.01651 -0.06539 0.00000 1.03202 10 1PZ 0.00000 0.00000 -0.00001 0.00000 1.00000 11 5 H 1S -0.02603 0.55392 0.69533 -0.42396 0.00007 12 6 H 1S 0.09116 0.55392 -0.69533 -0.42396 -0.00003 11 12 11 5 H 1S 0.85680 12 6 H 1S -0.00526 0.85680 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11644 2 1PX 0.00000 1.13795 3 1PY 0.00000 0.00000 1.03202 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85680 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85680 7 4 C 1S 0.00000 1.11644 8 1PX 0.00000 0.00000 1.13795 9 1PY 0.00000 0.00000 0.00000 1.03202 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 11 5 H 1S 0.85680 12 6 H 1S 0.00000 0.85680 Gross orbital populations: 1 1 1 C 1S 1.11644 2 1PX 1.13795 3 1PY 1.03202 4 1PZ 1.00000 5 2 H 1S 0.85680 6 3 H 1S 0.85680 7 4 C 1S 1.11644 8 1PX 1.13795 9 1PY 1.03202 10 1PZ 1.00000 11 5 H 1S 0.85680 12 6 H 1S 0.85680 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286405 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856797 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856797 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.286405 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856797 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856797 Mulliken charges: 1 1 C -0.286405 2 H 0.143203 3 H 0.143203 4 C -0.286405 5 H 0.143203 6 H 0.143203 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 -0.286405 2 H 0.143203 3 H 0.143203 4 C -0.286405 5 H 0.143203 6 H 0.143203 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0002 Tot= 0.0002 N-N= 2.749737860366D+01 E-N=-4.056087541493D+01 KE=-6.985303312049D+00 Symmetry A KE=-4.398397263891D+00 Symmetry B KE=-2.586906048158D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.987179 -0.958218 2 O -0.757014 -0.745487 3 O -0.588542 -0.547966 4 O -0.531564 -0.456734 5 O -0.442582 -0.437447 6 O -0.392297 -0.346799 7 V 0.042570 -0.210551 8 V 0.200644 -0.204080 9 V 0.210971 -0.127132 10 V 0.231619 -0.190858 11 V 0.238572 -0.160123 12 V 0.239125 -0.189447 Total kinetic energy from orbitals=-6.985303312049D+00 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 7.618 0.000 20.770 0.000 0.000 2.128 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 0.000000842 -0.000167086 -0.000007319 2 1 -0.000014509 0.000028695 0.000009973 3 1 0.000013766 0.000029114 -0.000002654 4 6 -0.000000842 0.000167086 -0.000007319 5 1 0.000014509 -0.000028695 0.000009973 6 1 -0.000013766 -0.000029114 -0.000002654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167086 RMS 0.000057879 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109277 RMS 0.000034522 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.27150 R2 0.01308 0.27150 R3 0.03151 0.03151 0.78820 R4 0.00117 0.00098 0.03151 0.27150 R5 0.00098 0.00117 0.03151 0.01308 0.27150 A1 0.00215 0.00215 -0.03311 -0.00064 -0.00064 A2 0.01855 -0.02070 0.01655 0.00207 -0.00143 A3 -0.02070 0.01855 0.01655 -0.00143 0.00207 A4 0.00207 -0.00143 0.01655 0.01855 -0.02070 A5 -0.00143 0.00207 0.01655 -0.02070 0.01855 A6 -0.00064 -0.00064 -0.03311 0.00215 0.00215 D1 0.00000 0.00000 -0.00001 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 0.07324 A3 -0.02973 -0.04351 0.07324 A4 -0.00138 0.00342 -0.00204 0.07324 A5 -0.00138 -0.00204 0.00342 -0.04351 0.07324 A6 0.00276 -0.00138 -0.00138 -0.02972 -0.02973 D1 0.00000 -0.00001 0.00000 -0.00001 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 0.03227 D2 0.00000 0.00523 0.02420 D3 0.00000 0.00523 -0.01373 0.02420 D4 0.00000 -0.02180 0.00523 0.00523 0.03227 ITU= 0 Eigenvalues --- 0.02092 0.03793 0.05407 0.08492 0.08830 Eigenvalues --- 0.10305 0.10993 0.26646 0.27091 0.27942 Eigenvalues --- 0.28255 0.80052 RFO step: Lambda=-1.01909922D-07 EMin= 2.09230773D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027053 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.57D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04411 0.00000 0.00000 -0.00004 -0.00004 2.04407 R2 2.04411 0.00000 0.00000 -0.00004 -0.00004 2.04407 R3 2.50813 0.00011 0.00000 0.00021 0.00021 2.50835 R4 2.04411 0.00000 0.00000 -0.00004 -0.00004 2.04407 R5 2.04411 0.00000 0.00000 -0.00004 -0.00004 2.04407 A1 1.97194 0.00004 0.00000 0.00054 0.00054 1.97248 A2 2.15563 -0.00002 0.00000 -0.00027 -0.00027 2.15535 A3 2.15562 -0.00002 0.00000 -0.00027 -0.00027 2.15535 A4 2.15563 -0.00002 0.00000 -0.00027 -0.00027 2.15535 A5 2.15562 -0.00002 0.00000 -0.00027 -0.00027 2.15535 A6 1.97194 0.00004 0.00000 0.00054 0.00054 1.97248 D1 -3.14122 -0.00001 0.00000 -0.00037 -0.00037 3.14159 D2 0.00026 -0.00001 0.00000 -0.00026 -0.00026 0.00000 D3 0.00026 -0.00001 0.00000 -0.00026 -0.00026 0.00000 D4 -3.14145 0.00000 0.00000 -0.00014 -0.00014 -3.14159 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000380 0.001800 YES RMS Displacement 0.000271 0.001200 YES Predicted change in Energy=-5.095496D-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) 1.3272 -DE/DX = 0.0001 ! ! 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) 112.9837 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.5082 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.5081 -DE/DX = 0.0 ! ! A4 A(1,4,5) 123.5082 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.5081 -DE/DX = 0.0 ! ! A6 A(5,4,6) 112.9837 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0213 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0147 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0147 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.9919 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.641975 -1.271605 0.000000 2 1 0 -1.543901 -1.868763 -0.000168 3 1 0 0.259954 -1.868762 0.000064 4 6 0 -0.641975 0.055641 0.000000 5 1 0 0.259951 0.652799 -0.000168 6 1 0 -1.543904 0.652798 0.000064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081697 0.000000 3 H 1.081699 1.803855 0.000000 4 C 1.327246 2.125277 2.125277 0.000000 5 H 2.125277 3.100348 2.521561 1.081697 0.000000 6 H 2.125277 2.521561 3.100350 1.081699 1.803855 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.663623 -0.000013 2 1 0 -0.901926 1.260781 0.000155 3 1 0 0.901929 1.260780 -0.000077 4 6 0 0.000000 -0.663623 -0.000013 5 1 0 0.901926 -1.260781 0.000155 6 1 0 -0.901929 -1.260780 -0.000077 --------------------------------------------------------------------- Rotational constants (GHZ): 154.1092814 29.7675482 24.9485240 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RPM6|ZDO|C2H4|RW1515|14-Nov-2017|0 ||# opt=(calcfc,noeigen) freq pm6 geom=connectivity gfprint integral=g rid=ultrafine pop=full||Title Card Required||0,1|C,-0.6419753,-1.27160 492,0.|H,-1.5439013,-1.86876292,-0.000168|H,0.2599537,-1.86876192,0.00 0064|C,-0.6419753,0.05564108,0.|H,0.2599507,0.65279908,-0.000168|H,-1. 5439043,0.65279808,0.000064||Version=EM64W-G09RevD.01|State=1-A|HF=0.0 251114|RMSD=1.254e-009|RMSF=5.788e-005|Dipole=0.,0.,-0.0000697|Polar=0 .,0.,0.,0.,0.,0.|PG=C02 [X(C2H4)]||@ YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT THEIR WATCHES AND STARTS SHAKING THEM. 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 12:55:17 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Uni 3\Comp\Exercise 1\Ethene\Optimisation_Ethene_PM6_withmos.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6419753,-1.27160492,0. H,0,-1.5439013,-1.86876292,-0.000168 H,0,0.2599537,-1.86876192,0.000064 C,0,-0.6419753,0.05564108,0. H,0,0.2599507,0.65279908,-0.000168 H,0,-1.5439043,0.65279808,0.000064 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) 1.3272 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) 112.9837 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.5082 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.5081 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 123.5082 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 123.5081 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 112.9837 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.9787 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0147 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0147 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -179.9919 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 -0.641975 -1.271605 0.000000 2 1 0 -1.543901 -1.868763 -0.000168 3 1 0 0.259954 -1.868762 0.000064 4 6 0 -0.641975 0.055641 0.000000 5 1 0 0.259951 0.652799 -0.000168 6 1 0 -1.543904 0.652798 0.000064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081697 0.000000 3 H 1.081699 1.803855 0.000000 4 C 1.327246 2.125277 2.125277 0.000000 5 H 2.125277 3.100348 2.521561 1.081697 0.000000 6 H 2.125277 2.521561 3.100350 1.081699 1.803855 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.663623 -0.000013 2 1 0 -0.901926 1.260781 0.000155 3 1 0 0.901929 1.260780 -0.000077 4 6 0 0.000000 -0.663623 -0.000013 5 1 0 0.901926 -1.260781 0.000155 6 1 0 -0.901929 -1.260780 -0.000077 --------------------------------------------------------------------- Rotational constants (GHZ): 154.1092814 29.7675482 24.9485240 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 1.254065725484 -0.000024566440 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -1.704393132129 2.382530803546 0.000292907551 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 1.704398801307 2.382528913820 -0.000145508912 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 0.000000000000 -1.254065725484 -0.000024566440 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 1.704393132129 -2.382530803546 0.000292907551 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -1.704398801307 -2.382528913820 -0.000145508912 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 6 symmetry adapted cartesian basis functions of A symmetry. There are 6 symmetry adapted cartesian basis functions of B symmetry. There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4973786037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 7.07D-01 NBF= 6 6 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 6 6 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 1\Ethene\Optimisation_Ethene_PM6_withmos.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) (B) (B) (A) (A) (A) Virtual (B) (B) (B) (B) (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) = 0.251114072310E-01 A.U. after 2 cycles NFock= 1 Conv=0.17D-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 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. LinEq1: Iter= 0 NonCon= 12 RMS=5.41D-01 Max=2.88D+00 NDo= 12 AX will form 12 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 12 RMS=4.94D-02 Max=1.77D-01 NDo= 12 LinEq1: Iter= 2 NonCon= 12 RMS=8.33D-03 Max=2.84D-02 NDo= 12 LinEq1: Iter= 3 NonCon= 12 RMS=7.37D-04 Max=4.25D-03 NDo= 12 LinEq1: Iter= 4 NonCon= 11 RMS=4.47D-05 Max=2.01D-04 NDo= 12 LinEq1: Iter= 5 NonCon= 10 RMS=5.17D-06 Max=2.23D-05 NDo= 12 LinEq1: Iter= 6 NonCon= 6 RMS=1.86D-07 Max=9.52D-07 NDo= 12 LinEq1: Iter= 7 NonCon= 0 RMS=2.05D-09 Max=7.70D-09 NDo= 12 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. Isotropic polarizability for W= 0.000000 14.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (A) Virtual (B) (B) (B) (B) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.98718 -0.75701 -0.58854 -0.53156 -0.44258 Alpha occ. eigenvalues -- -0.39230 Alpha virt. eigenvalues -- 0.04257 0.20064 0.21097 0.23162 0.23857 Alpha virt. eigenvalues -- 0.23912 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.98718 -0.75701 -0.58854 -0.53156 -0.44258 1 1 C 1S 0.60031 0.44480 0.00000 -0.00203 0.00000 2 1PX 0.00000 0.00000 0.56017 0.00000 0.50516 3 1PY -0.18419 0.32489 0.00000 0.61362 0.00000 4 1PZ 0.00001 0.00001 -0.00003 0.00004 -0.00030 5 2 H 1S 0.22989 0.31353 -0.30513 0.24846 -0.34986 6 3 H 1S 0.22989 0.31353 0.30514 0.24846 0.34987 7 4 C 1S 0.60031 -0.44480 0.00000 -0.00203 0.00000 8 1PX 0.00000 0.00000 0.56017 0.00000 -0.50516 9 1PY 0.18419 0.32489 0.00000 -0.61362 0.00000 10 1PZ 0.00001 -0.00001 0.00003 0.00004 -0.00030 11 5 H 1S 0.22989 -0.31353 0.30513 0.24846 -0.34986 12 6 H 1S 0.22989 -0.31353 -0.30514 0.24846 0.34987 6 7 8 9 10 O V V V V Eigenvalues -- -0.39230 0.04257 0.20064 0.21097 0.23162 1 1 C 1S -0.00002 -0.00002 0.00000 -0.05926 0.54648 2 1PX 0.00024 0.00008 0.43153 -0.00001 0.00000 3 1PY -0.00004 -0.00002 0.00001 0.59540 -0.19987 4 1PZ 0.70711 0.70711 -0.00009 0.00003 0.00002 5 2 H 1S -0.00013 0.00005 0.39609 -0.26646 -0.28408 6 3 H 1S 0.00012 -0.00002 -0.39610 -0.26644 -0.28408 7 4 C 1S -0.00002 0.00002 0.00000 0.05926 -0.54648 8 1PX -0.00024 0.00008 0.43153 -0.00001 0.00000 9 1PY 0.00004 -0.00002 0.00001 0.59540 -0.19987 10 1PZ 0.70711 -0.70711 0.00009 -0.00003 -0.00002 11 5 H 1S -0.00013 -0.00005 -0.39609 0.26646 0.28408 12 6 H 1S 0.00012 0.00002 0.39610 0.26644 0.28408 11 12 V V Eigenvalues -- 0.23857 0.23912 1 1 C 1S 0.00018 0.37366 2 1PX 0.49479 -0.00024 3 1PY 0.00015 0.29924 4 1PZ -0.00004 0.00002 5 2 H 1S 0.35702 -0.36817 6 3 H 1S -0.35738 -0.36781 7 4 C 1S 0.00018 0.37366 8 1PX -0.49479 0.00024 9 1PY -0.00015 -0.29924 10 1PZ -0.00004 0.00002 11 5 H 1S 0.35702 -0.36817 12 6 H 1S -0.35738 -0.36781 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11644 2 1PX 0.00000 1.13795 3 1PY 0.06539 0.00000 1.03202 4 1PZ 0.00000 0.00001 0.00000 1.00000 5 2 H 1S 0.55392 -0.69533 0.42396 0.00007 0.85680 6 3 H 1S 0.55392 0.69533 0.42396 -0.00003 -0.00526 7 4 C 1S 0.32507 0.00000 -0.51265 -0.00002 -0.00391 8 1PX 0.00000 0.11720 0.00000 -0.00008 0.01163 9 1PY 0.51265 0.00000 -0.60980 0.00002 -0.01651 10 1PZ -0.00002 0.00008 -0.00002 1.00000 0.00002 11 5 H 1S -0.00391 -0.01163 0.01651 0.00002 0.09116 12 6 H 1S -0.00391 0.01163 0.01651 0.00000 -0.02603 6 7 8 9 10 6 3 H 1S 0.85680 7 4 C 1S -0.00391 1.11644 8 1PX -0.01163 0.00000 1.13795 9 1PY -0.01651 -0.06539 0.00000 1.03202 10 1PZ 0.00000 0.00000 -0.00001 0.00000 1.00000 11 5 H 1S -0.02603 0.55392 0.69533 -0.42396 0.00007 12 6 H 1S 0.09116 0.55392 -0.69533 -0.42396 -0.00003 11 12 11 5 H 1S 0.85680 12 6 H 1S -0.00526 0.85680 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11644 2 1PX 0.00000 1.13795 3 1PY 0.00000 0.00000 1.03202 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85680 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85680 7 4 C 1S 0.00000 1.11644 8 1PX 0.00000 0.00000 1.13795 9 1PY 0.00000 0.00000 0.00000 1.03202 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 11 5 H 1S 0.85680 12 6 H 1S 0.00000 0.85680 Gross orbital populations: 1 1 1 C 1S 1.11644 2 1PX 1.13795 3 1PY 1.03202 4 1PZ 1.00000 5 2 H 1S 0.85680 6 3 H 1S 0.85680 7 4 C 1S 1.11644 8 1PX 1.13795 9 1PY 1.03202 10 1PZ 1.00000 11 5 H 1S 0.85680 12 6 H 1S 0.85680 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286405 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856797 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856797 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.286405 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856797 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856797 Mulliken charges: 1 1 C -0.286405 2 H 0.143203 3 H 0.143203 4 C -0.286405 5 H 0.143203 6 H 0.143203 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 -0.339233 2 H 0.169616 3 H 0.169616 4 C -0.339233 5 H 0.169616 6 H 0.169616 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0002 Tot= 0.0002 N-N= 2.749737860366D+01 E-N=-4.056087541289D+01 KE=-6.985303312339D+00 Symmetry A KE=-4.398397263856D+00 Symmetry B KE=-2.586906048482D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.987179 -0.958218 2 O -0.757014 -0.745487 3 O -0.588542 -0.547966 4 O -0.531564 -0.456734 5 O -0.442582 -0.437447 6 O -0.392297 -0.346799 7 V 0.042570 -0.210551 8 V 0.200644 -0.204080 9 V 0.210971 -0.127132 10 V 0.231619 -0.190858 11 V 0.238572 -0.160123 12 V 0.239125 -0.189447 Total kinetic energy from orbitals=-6.985303312339D+00 Exact polarizability: 11.795 0.000 28.977 0.000 0.000 3.423 Approx polarizability: 7.618 0.000 20.770 0.000 0.000 2.128 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 --- -14.6976 -9.3932 -7.7536 -0.0004 -0.0001 0.0010 Low frequencies --- 837.5755 869.0034 1048.8055 Diagonal vibrational polarizability: 1.2568001 0.8709936 3.3570610 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 B A B Frequencies -- 837.5755 869.0034 1048.8054 Red. masses -- 1.0540 1.0078 1.5404 Frc consts -- 0.4357 0.4484 0.9983 IR Inten -- 22.5366 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 -- 1067.9095 1131.2431 1323.7112 Red. masses -- 1.1607 1.5966 1.0103 Frc consts -- 0.7799 1.2038 1.0430 IR Inten -- 142.2640 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 B A A Frequencies -- 1333.6822 1778.1949 2708.9065 Red. masses -- 1.1037 7.6098 1.0828 Frc consts -- 1.1567 14.1770 4.6817 IR Inten -- 26.2770 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 B A B Frequencies -- 2742.8190 2783.7729 2788.6853 Red. masses -- 1.1050 1.0565 1.0551 Frc consts -- 4.8977 4.8236 4.8345 IR Inten -- 109.6636 0.0000 136.8119 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 -- 11.71079 60.62781 72.33860 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 2. Rotational temperatures (Kelvin) 7.39607 1.42862 1.19734 Rotational constants (GHZ): 154.10928 29.76755 24.94852 Zero-point vibrational energy 122104.7 (Joules/Mol) 29.18372 (Kcal/Mol) Vibrational temperatures: 1205.08 1250.30 1509.00 1536.48 1627.60 (Kelvin) 1904.52 1918.87 2558.42 3897.51 3946.30 4005.22 4012.29 Zero-point correction= 0.046507 (Hartree/Particle) Thermal correction to Energy= 0.049571 Thermal correction to Enthalpy= 0.050515 Thermal correction to Gibbs Free Energy= 0.024990 Sum of electronic and zero-point Energies= 0.071619 Sum of electronic and thermal Energies= 0.074682 Sum of electronic and thermal Enthalpies= 0.075627 Sum of electronic and thermal Free Energies= 0.050102 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.106 8.285 53.721 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 17.203 Vibrational 29.329 2.323 0.592 Q Log10(Q) Ln(Q) Total Bot 0.320041D-11 -11.494794 -26.467742 Total V=0 0.788852D+10 9.896995 22.788674 Vib (Bot) 0.427716D-21 -21.368845 -49.203583 Vib (V=0) 0.105425D+01 0.022945 0.052832 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.128272D+04 3.108130 7.156735 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000842 -0.000167086 -0.000007319 2 1 -0.000014509 0.000028695 0.000009973 3 1 0.000013766 0.000029114 -0.000002654 4 6 -0.000000842 0.000167086 -0.000007319 5 1 0.000014509 -0.000028695 0.000009973 6 1 -0.000013766 -0.000029114 -0.000002654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167086 RMS 0.000057879 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109277 RMS 0.000034522 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 0.27150 R2 0.01308 0.27150 R3 0.03151 0.03151 0.78820 R4 0.00117 0.00098 0.03151 0.27150 R5 0.00098 0.00117 0.03151 0.01308 0.27150 A1 0.00215 0.00215 -0.03311 -0.00064 -0.00064 A2 0.01855 -0.02070 0.01655 0.00207 -0.00143 A3 -0.02070 0.01855 0.01655 -0.00143 0.00207 A4 0.00207 -0.00143 0.01655 0.01855 -0.02070 A5 -0.00143 0.00207 0.01655 -0.02070 0.01855 A6 -0.00064 -0.00064 -0.03311 0.00215 0.00215 D1 0.00000 0.00000 -0.00001 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 0.07324 A3 -0.02973 -0.04351 0.07324 A4 -0.00138 0.00342 -0.00204 0.07324 A5 -0.00138 -0.00204 0.00342 -0.04351 0.07324 A6 0.00276 -0.00138 -0.00138 -0.02972 -0.02973 D1 0.00000 -0.00001 0.00000 -0.00001 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 0.03227 D2 0.00000 0.00523 0.02420 D3 0.00000 0.00523 -0.01373 0.02420 D4 0.00000 -0.02180 0.00523 0.00523 0.03227 ITU= 0 Eigenvalues --- 0.02092 0.03793 0.05407 0.08492 0.08830 Eigenvalues --- 0.10305 0.10993 0.26646 0.27091 0.27942 Eigenvalues --- 0.28255 0.80052 Angle between quadratic step and forces= 46.57 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027053 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.02D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04411 0.00000 0.00000 -0.00004 -0.00004 2.04407 R2 2.04411 0.00000 0.00000 -0.00004 -0.00004 2.04407 R3 2.50813 0.00011 0.00000 0.00021 0.00021 2.50835 R4 2.04411 0.00000 0.00000 -0.00004 -0.00004 2.04407 R5 2.04411 0.00000 0.00000 -0.00004 -0.00004 2.04407 A1 1.97194 0.00004 0.00000 0.00054 0.00054 1.97248 A2 2.15563 -0.00002 0.00000 -0.00027 -0.00027 2.15535 A3 2.15562 -0.00002 0.00000 -0.00027 -0.00027 2.15535 A4 2.15563 -0.00002 0.00000 -0.00027 -0.00027 2.15535 A5 2.15562 -0.00002 0.00000 -0.00027 -0.00027 2.15535 A6 1.97194 0.00004 0.00000 0.00054 0.00054 1.97248 D1 -3.14122 -0.00001 0.00000 -0.00037 -0.00037 3.14159 D2 0.00026 -0.00001 0.00000 -0.00026 -0.00026 0.00000 D3 0.00026 -0.00001 0.00000 -0.00026 -0.00026 0.00000 D4 -3.14145 0.00000 0.00000 -0.00014 -0.00014 -3.14159 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000380 0.001800 YES RMS Displacement 0.000271 0.001200 YES Predicted change in Energy=-5.095508D-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) 1.3272 -DE/DX = 0.0001 ! ! 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) 112.9837 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.5082 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.5081 -DE/DX = 0.0 ! ! A4 A(1,4,5) 123.5082 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.5081 -DE/DX = 0.0 ! ! A6 A(5,4,6) 112.9837 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0213 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0147 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0147 -DE/DX = 0.0 ! ! 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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 12:55:44 2017.